├── cif2cell └── __init__.py ├── pyproject.toml ├── .gitignore ├── docs ├── Si_cube.pdf ├── Si_cube.png ├── Si_hex.pdf ├── Si_hex.png ├── Si_surf.pdf ├── Si_surf.png ├── Si_tilt.pdf ├── Si_tilt.png ├── Si_large.pdf ├── Si_large.png ├── Si_rhomb.pdf ├── Si_rhomb.png ├── cif2cell.pdf └── honeycomb.pdf ├── .github └── workflows │ └── ci.yml ├── cifs ├── periodic_table │ ├── Cm.cif │ ├── Bk.cif │ ├── Tc2.cif │ ├── Tc.cif │ ├── Hg.cif │ ├── README │ ├── Pa.cif │ ├── As.cif │ ├── Se.cif │ ├── C.cif │ ├── Sb.cif │ ├── Np.cif │ ├── Po.cif │ ├── U.cif │ ├── Ga.cif │ ├── I.cif │ ├── P.cif │ ├── Br.cif │ ├── Pu-alpha.cif │ ├── Ti.cif │ ├── Y.cif │ ├── Zn.cif │ ├── Be.cif │ ├── Cd.cif │ ├── Co.cif │ ├── Hf.cif │ ├── Os.cif │ ├── Re.cif │ ├── Sc.cif │ ├── Zr.cif │ ├── Mg.cif │ ├── Ru.cif │ ├── Te.cif │ ├── Am.cif │ ├── La.cif │ ├── Nd.cif │ ├── Pr.cif │ ├── Er.cif │ ├── Tl.cif │ ├── Dy.cif │ ├── Gd.cif │ ├── Ho.cif │ ├── Sm.cif │ ├── Tb.cif │ ├── Tm.cif │ ├── Lu.cif │ ├── Sn-beta.cif │ ├── Pu-gamma.cif │ ├── S.cif │ ├── B.cif │ ├── Bi.cif │ ├── Mn.cif │ ├── Ra.cif │ ├── In.cif │ ├── V.cif │ ├── Cr.cif │ ├── Nb.cif │ ├── Ta.cif │ ├── W.cif │ ├── Mo.cif │ ├── Ba.cif │ ├── Cs.cif │ ├── K.cif │ ├── Na.cif │ ├── Eu.cif │ ├── Li.cif │ ├── Rb.cif │ ├── Fe.cif │ └── Pu-epsilon.cif ├── BaTiO3_orthorhombic.cif ├── b-Pu.cif ├── FeAs.cif ├── gamma-Pu.cif ├── anatase.cif ├── Si2Ti.cif ├── alpha-Mn.cif └── LSMO.cif ├── tests └── test_cif2cell.py ├── setup.py └── MANIFEST /cif2cell/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- 1 | [build-system] 2 | requires = ["setuptools>=40.8.0", "wheel"] 3 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | .vscode 2 | *.egg-info 3 | __pycache__ 4 | build/ 5 | dist/ 6 | *.pyc 7 | -------------------------------------------------------------------------------- /docs/Si_cube.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/torbjornbjorkman/cif2cell/HEAD/docs/Si_cube.pdf -------------------------------------------------------------------------------- /docs/Si_cube.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/torbjornbjorkman/cif2cell/HEAD/docs/Si_cube.png -------------------------------------------------------------------------------- /docs/Si_hex.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/torbjornbjorkman/cif2cell/HEAD/docs/Si_hex.pdf 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https://raw.githubusercontent.com/torbjornbjorkman/cif2cell/HEAD/docs/Si_tilt.pdf -------------------------------------------------------------------------------- /docs/Si_tilt.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/torbjornbjorkman/cif2cell/HEAD/docs/Si_tilt.png -------------------------------------------------------------------------------- /docs/Si_large.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/torbjornbjorkman/cif2cell/HEAD/docs/Si_large.pdf -------------------------------------------------------------------------------- /docs/Si_large.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/torbjornbjorkman/cif2cell/HEAD/docs/Si_large.png -------------------------------------------------------------------------------- /docs/Si_rhomb.pdf: 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-------------------------------------------------------------------------------- /.github/workflows/ci.yml: -------------------------------------------------------------------------------- 1 | name: ci 2 | 3 | on: [push, pull_request] 4 | 5 | jobs: 6 | 7 | test: 8 | 9 | runs-on: ubuntu-22.04 10 | timeout-minutes: 5 11 | 12 | strategy: 13 | matrix: 14 | python-version: [3.7, 3.11] 15 | 16 | steps: 17 | - uses: actions/checkout@v2 18 | 19 | - name: Set up Python ${{ matrix.python-version }} 20 | uses: actions/setup-python@v4 21 | with: 22 | python-version: ${{ matrix.python-version }} 23 | 24 | - name: Install cif2cell 25 | run: | 26 | pip install -e .[tests] 27 | pip freeze 28 | 29 | - name: Check cli 30 | run: cif2cell --help 31 | 32 | - name: Run test suite 33 | run: pytest 34 | 35 | cross-platform: 36 | 37 | runs-on: ${{ matrix.os }} 38 | timeout-minutes: 5 39 | 40 | strategy: 41 | matrix: 42 | python-version: [3.9] 43 | os: ['macos-13', 'windows-2022'] 44 | 45 | steps: 46 | - uses: actions/checkout@v2 47 | 48 | - name: Set up Python ${{ matrix.python-version }} 49 | uses: actions/setup-python@v4 50 | with: 51 | python-version: ${{ matrix.python-version }} 52 | 53 | - name: Install cif2cell 54 | run: | 55 | pip install -e .[tests] 56 | pip freeze 57 | 58 | - name: Check cli 59 | run: cif2cell --help 60 | 61 | - name: Run test suite 62 | run: pytest 63 | -------------------------------------------------------------------------------- /cifs/periodic_table/Cm.cif: -------------------------------------------------------------------------------- 1 | data_Cm 2 | loop_ 3 | _publ_author_name 4 | 'B. B. Cunningham' 5 | 'J. C. Wallmann' 6 | _publ_section_title 7 | ; 8 | Crystal structure and melting point of curium metal 9 | ; 10 | _journal_name_full 'Journal of Inorganic and Nuclear Chemistry' 11 | _journal_page_first 271 12 | _journal_page_last 275 13 | _journal_volume 26 14 | _journal_year 1964 15 | _chemical_formula_sum Cm 16 | _chemical_name_mineral Curium 17 | _space_group_IT_number 194 18 | _symmetry_space_group_name_Hall '-P 6c 2c' 19 | _symmetry_space_group_name_H-M 'P 63/m m c' 20 | _cell_angle_alpha 90 21 | _cell_angle_beta 90 22 | _cell_angle_gamma 120 23 | _cell_length_a 3.496 24 | _cell_length_b 3.496 25 | _cell_length_c 11.331 26 | loop_ 27 | _symmetry_equiv_pos_as_xyz 28 | x,y,z 29 | -x,-x+y,1/2+z 30 | x,x-y,1/2-z 31 | -x+y,-x,1/2-z 32 | x-y,x,1/2+z 33 | -y,-x,z 34 | y,x,-z 35 | y,-x+y,-z 36 | -y,x-y,z 37 | x-y,-y,1/2+z 38 | -x+y,y,1/2-z 39 | x,y,1/2-z 40 | -x,-y,1/2+z 41 | x,x-y,z 42 | -x,-x+y,-z 43 | x-y,x,-z 44 | -x+y,-x,z 45 | y,x,1/2+z 46 | -y,-x,1/2-z 47 | -y,x-y,1/2-z 48 | y,-x+y,1/2+z 49 | -x+y,y,z 50 | x-y,-y,-z 51 | -x,-y,-z 52 | loop_ 53 | _atom_site_label 54 | _atom_site_fract_x 55 | _atom_site_fract_y 56 | _atom_site_fract_z 57 | Cm1 0.00000 0.00000 0.00000 58 | Cm2 0.33333 0.66667 0.25000 59 | -------------------------------------------------------------------------------- /cifs/periodic_table/Bk.cif: -------------------------------------------------------------------------------- 1 | data_Bk 2 | loop_ 3 | _publ_author_name 4 | 'J. R. Peterson' 5 | 'J. A. Fahey' 6 | 'R. D. Baybarz' 7 | _publ_section_title 8 | ; 9 | The crystal structures and lattice parameters of berkelium metal 10 | ; 11 | _journal_name_full 'Journal of Inorganic and Nuclear Chemistry' 12 | _journal_page_first 3345 13 | _journal_page_last 3351 14 | _journal_volume 33 15 | _journal_year 1971 16 | _chemical_formula_sum Bk 17 | _chemical_name_mineral Berkelium 18 | _space_group_IT_number 194 19 | _symmetry_space_group_name_Hall '-P 6c 2c' 20 | _symmetry_space_group_name_H-M 'P 63/m m c' 21 | _cell_angle_alpha 90 22 | _cell_angle_beta 90 23 | _cell_angle_gamma 120 24 | _cell_length_a 3.416 25 | _cell_length_b 3.416 26 | _cell_length_c 11.069 27 | loop_ 28 | _symmetry_equiv_pos_as_xyz 29 | x,y,z 30 | -x,-x+y,1/2+z 31 | x,x-y,1/2-z 32 | -x+y,-x,1/2-z 33 | x-y,x,1/2+z 34 | -y,-x,z 35 | y,x,-z 36 | y,-x+y,-z 37 | -y,x-y,z 38 | x-y,-y,1/2+z 39 | -x+y,y,1/2-z 40 | x,y,1/2-z 41 | -x,-y,1/2+z 42 | x,x-y,z 43 | -x,-x+y,-z 44 | x-y,x,-z 45 | -x+y,-x,z 46 | y,x,1/2+z 47 | -y,-x,1/2-z 48 | -y,x-y,1/2-z 49 | y,-x+y,1/2+z 50 | -x+y,y,z 51 | x-y,-y,-z 52 | -x,-y,-z 53 | loop_ 54 | _atom_site_label 55 | _atom_site_fract_x 56 | _atom_site_fract_y 57 | _atom_site_fract_z 58 | Bk1 0.00000 0.00000 0.00000 59 | Bk2 0.33333 0.66667 0.25000 60 | -------------------------------------------------------------------------------- /cifs/periodic_table/Tc2.cif: -------------------------------------------------------------------------------- 1 | data_Tc 2 | loop_ 3 | _publ_author_name 4 | 'Marples, J. A. C' 5 | 'Koch, C. C.' 6 | 7 | _publ_section_title 8 | ; 9 | A low temperature X-ray investigation of 10 | technetium and the Tc-Mo A-15 compound 11 | ; 12 | _journal_name_full 'Physics Letters A' 13 | _journal_page_first 307 14 | _journal_page_last 308 15 | _journal_volume 41 16 | _journal_year 1972 17 | _chemical_formula_sum Tc 18 | _chemical_name_mineral Technetium 19 | _space_group_IT_number 194 20 | _symmetry_space_group_name_Hall '-P 6c 2c' 21 | _symmetry_space_group_name_H-M 'P 63/m m c' 22 | _cell_angle_alpha 90 23 | _cell_angle_beta 90 24 | _cell_angle_gamma 120 25 | _cell_length_a 2.7407 26 | _cell_length_b 2.7407 27 | _cell_length_c 4.3980 28 | _cell_measurement_temperature 298 29 | _cell_measurement_pressure 101.325 30 | loop_ 31 | _symmetry_equiv_pos_as_xyz 32 | x,y,z 33 | -x,-x+y,1/2+z 34 | x,x-y,1/2-z 35 | -x+y,-x,1/2-z 36 | x-y,x,1/2+z 37 | -y,-x,z 38 | y,x,-z 39 | y,-x+y,-z 40 | -y,x-y,z 41 | x-y,-y,1/2+z 42 | -x+y,y,1/2-z 43 | x,y,1/2-z 44 | -x,-y,1/2+z 45 | x,x-y,z 46 | -x,-x+y,-z 47 | x-y,x,-z 48 | -x+y,-x,z 49 | y,x,1/2+z 50 | -y,-x,1/2-z 51 | -y,x-y,1/2-z 52 | y,-x+y,1/2+z 53 | -x+y,y,z 54 | x-y,-y,-z 55 | -x,-y,-z 56 | loop_ 57 | _atom_site_label 58 | _atom_site_fract_x 59 | _atom_site_fract_y 60 | _atom_site_fract_z 61 | Tc 0.33333 0.66667 0.25000 62 | -------------------------------------------------------------------------------- /cifs/periodic_table/Tc.cif: -------------------------------------------------------------------------------- 1 | data_Tc 2 | loop_ 3 | _publ_author_name 4 | 'Marples, J. A. C' 5 | 'Koch, C. C.' 6 | _publ_section_title 7 | ; 8 | A low temperature X-ray investigation of 9 | technetium and the Tc-Mo A-15 compound 10 | ; 11 | _journal_name_full 'Physics Letters A' 12 | _journal_page_first 307 13 | _journal_page_last 308 14 | _journal_volume 41 15 | _journal_year 1972 16 | _chemical_formula_sum Tc 17 | _chemical_name_mineral Technetium 18 | _space_group_IT_number 194 19 | _symmetry_space_group_name_Hall '-P 6c 2c' 20 | _symmetry_space_group_name_H-M 'P 63/m m c' 21 | _cell_angle_alpha 90 22 | _cell_angle_beta 90 23 | _cell_angle_gamma 120 24 | _cell_length_a 2.7364 25 | _cell_length_b 2.7364 26 | _cell_length_c 4.3908 27 | _cell_measurement_temperature 4.2 28 | _cell_measurement_pressure 101.325 29 | loop_ 30 | _symmetry_equiv_pos_as_xyz 31 | x,y,z 32 | -x,-x+y,1/2+z 33 | x,x-y,1/2-z 34 | -x+y,-x,1/2-z 35 | x-y,x,1/2+z 36 | -y,-x,z 37 | y,x,-z 38 | y,-x+y,-z 39 | -y,x-y,z 40 | x-y,-y,1/2+z 41 | -x+y,y,1/2-z 42 | x,y,1/2-z 43 | -x,-y,1/2+z 44 | x,x-y,z 45 | -x,-x+y,-z 46 | x-y,x,-z 47 | -x+y,-x,z 48 | y,x,1/2+z 49 | -y,-x,1/2-z 50 | -y,x-y,1/2-z 51 | y,-x+y,1/2+z 52 | -x+y,y,z 53 | x-y,-y,-z 54 | -x,-y,-z 55 | loop_ 56 | _atom_site_label 57 | _atom_site_fract_x 58 | _atom_site_fract_y 59 | _atom_site_fract_z 60 | _atom_site_B_iso_or_equiv 61 | Tc 0.33333 0.66667 0.25000 . 62 | -------------------------------------------------------------------------------- /cifs/periodic_table/Hg.cif: -------------------------------------------------------------------------------- 1 | data_Hg 2 | loop_ 3 | _publ_author_name 4 | 'R. St. Amand' 5 | 'B. C. Giessen' 6 | _publ_section_title 7 | ; 8 | On the metastable system Mercury-Thallium 9 | ; 10 | _chemical_formula_structural 'Hg' 11 | _chemical_formula_sum 'Hg' 12 | _chemical_name_systematic 'Mercury' 13 | _space_group_IT_number 166 14 | _symmetry_Int_Tables_number 166 15 | _symmetry_space_group_name_Hall '-P 3* 2' 16 | _symmetry_space_group_name_H-M 'R -3 m:R' 17 | _cell_angle_alpha 98.27 18 | _cell_angle_beta 98.27 19 | _cell_angle_gamma 98.27 20 | _cell_formula_units_Z 1 21 | _cell_length_a 4.572 22 | _cell_length_b 4.572 23 | _cell_length_c 4.572 24 | _cell_volume 92.262 25 | _cell_measurement_temperature 83 26 | loop_ 27 | _journal_name_full 28 | _journal_volume 29 | _journal_page_first 30 | _journal_page_last 31 | _journal_year 32 | 'Journal of the Less-Common Metals' 58 161 172 1978 33 | loop_ 34 | _symmetry_equiv_pos_site_id 35 | _symmetry_equiv_pos_as_xyz 36 | 1 'x, y, z' 37 | 2 'z, x, y' 38 | 3 'y, z, x' 39 | 4 '-y, -x, -z' 40 | 5 '-x, -z, -y' 41 | 6 '-z, -y, -x' 42 | 7 '-x, -y, -z' 43 | 8 '-z, -x, -y' 44 | 9 '-y, -z, -x' 45 | 10 'y, x, z' 46 | 11 'x, z, y' 47 | 12 'z, y, x' 48 | loop_ 49 | _atom_site_label 50 | _atom_site_type_symbol 51 | _atom_site_symmetry_multiplicity 52 | _atom_site_Wyckoff_symbol 53 | _atom_site_fract_x 54 | _atom_site_fract_y 55 | _atom_site_fract_z 56 | _atom_site_occupancy 57 | _atom_site_attached_hydrogens 58 | Hg Hg 3 a 0 0 0 1 0 59 | -------------------------------------------------------------------------------- /cifs/periodic_table/README: -------------------------------------------------------------------------------- 1 | Crystal structures for all elements of the periodic table, 2 | collected from the Crystallography Open Database (COD) http://www.crystallography.net 3 | 4 | 5 | This collection is: 6 | * A set of sane, fairly reliable structures, meant to be useful, 7 | for example, as a starting point in an electronic structure 8 | investigation. 9 | * Selected from major standard works, such as Wyckoff's Crystal 10 | Structures (1967) or from later sources when those appeared more 11 | reliable. 12 | * Somewhat geared towards being useful for computational condensed 13 | matter physicists of the density functional theory persuation. 14 | Hence the preference for low temperature structures. 15 | * At normal pressure. 16 | * Standard conforming and generally well working CIF files. 17 | * Gradually developing. Expect to see changes over time. 18 | 19 | This collection isn't: 20 | * Guaranteed to satisfy any specific needs or solve any 21 | specific problems whatsoever for anyone. 22 | * An authoritative reference data for electronic structure 23 | benchmarking. There are probably more precise meaurements. 24 | * Including weird stuff (apart from sulphur and some 25 | others of that ilk, which are intrinsically weird). 26 | If you learned in high school that an element is a gas, 27 | then you won't find its crystal structure here. 28 | * Consistent in temperature range, you will find both low 29 | temperature data and room temprature data here. But no 30 | high temperature stuff. 31 | 32 | 33 | Original collection March 2013 by 34 | Torbjorn Bjorkman 35 | COMP/Department of Physics 36 | Aalto University School of Science 37 | torbjorn.bjorkman(a)aalto.fi 38 | -------------------------------------------------------------------------------- /tests/test_cif2cell.py: -------------------------------------------------------------------------------- 1 | """Tests for cif2cell.""" 2 | from pathlib import Path 3 | import subprocess 4 | import platform 5 | import os 6 | import pytest 7 | 8 | TEST_DIR = Path(__file__).resolve().parent 9 | CIFS_DIR = TEST_DIR.parent / 'cifs' 10 | CIF_FILES = CIFS_DIR.glob('*.cif') 11 | CIF2CELL_SCRIPT = TEST_DIR.parent / 'binaries' / 'cif2cell' 12 | 13 | def run_cif2cell(args): 14 | if platform.system() == 'Windows': 15 | # windows does not understand the shebang 16 | cmd = ["python.exe", CIF2CELL_SCRIPT] + args 17 | else: 18 | cmd = [ CIF2CELL_SCRIPT ] + args 19 | 20 | try: 21 | # Setting the PYTHONIOENCODING was necessary for windows runners on GitHub action 22 | result = subprocess.check_output( 23 | cmd, 24 | stderr=subprocess.STDOUT, 25 | env=dict(os.environ, PYTHONIOENCODING='utf8'), 26 | encoding='utf8') 27 | return result 28 | except subprocess.CalledProcessError as exc: 29 | raise EnvironmentError(result) from exc 30 | 31 | 32 | @pytest.mark.parametrize("cif_file", CIF_FILES) 33 | def test_parse(cif_file): 34 | """Test running cif2cell on each CIF file in /cifs.""" 35 | result = run_cif2cell([cif_file]) 36 | 37 | assert not "***Warning: Space group operation check failed" in result 38 | assert not "Error" in result 39 | 40 | def test_vasp(): 41 | """Test VASP output.""" 42 | cif_file = CIFS_DIR / "Si.cif" 43 | result = run_cif2cell(["-p", "vasp", "-f", cif_file]) 44 | assert not "***Warning: Space group operation check failed" in result 45 | assert not "Error" in result 46 | assert Path("POSCAR").exists() 47 | 48 | def test_castep(): 49 | """Test CASTEP output.""" 50 | cif_file = CIFS_DIR / "Si.cif" 51 | result = run_cif2cell(["-p", "castep", "-f", cif_file]) 52 | 53 | assert not "***Warning: Space group operation check failed" in result 54 | assert not "Error" in result 55 | -------------------------------------------------------------------------------- /cifs/BaTiO3_orthorhombic.cif: -------------------------------------------------------------------------------- 1 | #(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved. 2 | data_161341-ICSD 3 | _database_code_ICSD 161341 4 | _audit_creation_date 2009-02-01 5 | _chemical_name_systematic 'Barium titanate - nanocrystalline' 6 | _chemical_formula_structural 'Ba (Ti O3)' 7 | _chemical_formula_sum 'Ba1 O3 Ti1' 8 | _exptl_crystal_density_diffrn 6.09 9 | _cell_measurement_temperature 293. 10 | _cell_measurement_pressure 101.325 11 | #Default value included by FIZ Karlsruhe 12 | _publ_section_title 13 | 'Crystal structure of dense nanocrystalline Ba Ti O3 ceramics' 14 | loop_ 15 | _citation_id 16 | _citation_journal_full 17 | _citation_year 18 | _citation_journal_volume 19 | _citation_page_first 20 | _citation_page_last 21 | _citation_journal_id_ASTM 22 | primary 'Materials Chemistry and Physics' 2008 111 209 212 MCHPDR 23 | loop_ 24 | _publ_author_name 25 | 'Xiao, C.J.' 26 | 'Jin, C.Q.' 27 | 'Wang, X.H.' 28 | _cell_length_a 4.0094(3) 29 | _cell_length_b 5.6214(9) 30 | _cell_length_c 5.6386(3) 31 | _cell_angle_alpha 90. 32 | _cell_angle_beta 90. 33 | _cell_angle_gamma 90. 34 | _cell_volume 127.09 35 | _cell_formula_units_Z 2 36 | _symmetry_space_group_name_H-M 'A m m 2' 37 | _symmetry_Int_Tables_number 38 38 | _refine_ls_R_factor_all 0.121 39 | loop_ 40 | _symmetry_equiv_pos_site_id 41 | _symmetry_equiv_pos_as_xyz 42 | 1 'x, -y, z' 43 | 2 '-x, y, z' 44 | 3 '-x, -y, z' 45 | 4 'x, y, z' 46 | 5 'x, -y+1/2, z+1/2' 47 | 6 '-x, y+1/2, z+1/2' 48 | 7 '-x, -y+1/2, z+1/2' 49 | 8 'x, y+1/2, z+1/2' 50 | loop_ 51 | _atom_type_symbol 52 | _atom_type_oxidation_number 53 | Ba2+ 2 54 | Ti4+ 4 55 | O2- -2 56 | loop_ 57 | _atom_site_label 58 | _atom_site_type_symbol 59 | _atom_site_symmetry_multiplicity 60 | _atom_site_Wyckoff_symbol 61 | _atom_site_fract_x 62 | _atom_site_fract_y 63 | _atom_site_fract_z 64 | _atom_site_B_iso_or_equiv 65 | _atom_site_occupancy 66 | _atom_site_attached_hydrogens 67 | Ba1 Ba2+ 2 a 0 0 0 0.176(3) 1. 0 68 | Ti1 Ti4+ 2 b 0.5 0 0.5100(2) 0.016(1) 1. 0 69 | O1 O2- 2 b 0.5 0.5 0.4900(2) 0.045(7) 1. 0 70 | O2 O2- 4 e 0.5 0.7525(7) 0.7396(6) 0.028(2) 1. 0 71 | #End of data_161341-ICSD 72 | -------------------------------------------------------------------------------- /cifs/b-Pu.cif: -------------------------------------------------------------------------------- 1 | #(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved. 2 | data_649890-ICSD 3 | _database_code_ICSD 649890 4 | _audit_creation_date 2008-08-01 5 | _chemical_name_systematic Plutonium 6 | _chemical_formula_structural Pu 7 | _chemical_formula_sum Pu1 8 | _exptl_crystal_density_diffrn 18.28 9 | _cell_measurement_temperature 293. 10 | #Default value included by FIZ Karlsruhe 11 | _cell_measurement_pressure 101.325 12 | #Default value included by FIZ Karlsruhe 13 | _publ_section_title 'The crystal structure of beta plutonium metal' 14 | loop_ 15 | _citation_id 16 | _citation_journal_full 17 | _citation_year 18 | _citation_journal_volume 19 | _citation_page_first 20 | _citation_page_last 21 | _citation_journal_id_ASTM 22 | primary 'Acta Crystallographica (1,1948-23,1967)' 1963 16 369 369 ACCRA9 23 | loop_ 24 | _publ_author_name 25 | 'Zachariasen, W.H.' 26 | 'Ellinger, F.H.' 27 | _cell_length_a 9.227 28 | _cell_length_b 10.449 29 | _cell_length_c 7.824 30 | _cell_angle_alpha 90. 31 | _cell_angle_beta 92.54 32 | _cell_angle_gamma 90. 33 | _cell_volume 753.59 34 | _cell_formula_units_Z 34 35 | _symmetry_space_group_name_H-M 'I 1 2/m 1' 36 | _symmetry_Int_Tables_number 12 37 | loop_ 38 | _symmetry_equiv_pos_site_id 39 | _symmetry_equiv_pos_as_xyz 40 | 1 'x, -y, z' 41 | 2 '-x, -y, -z' 42 | 3 '-x, y, -z' 43 | 4 'x, y, z' 44 | 5 'x+1/2, -y+1/2, z+1/2' 45 | 6 '-x+1/2, -y+1/2, -z+1/2' 46 | 7 '-x+1/2, y+1/2, -z+1/2' 47 | 8 'x+1/2, y+1/2, z+1/2' 48 | loop_ 49 | _atom_type_symbol 50 | _atom_type_oxidation_number 51 | Pu0+ 0 52 | loop_ 53 | _atom_site_label 54 | _atom_site_type_symbol 55 | _atom_site_symmetry_multiplicity 56 | _atom_site_Wyckoff_symbol 57 | _atom_site_fract_x 58 | _atom_site_fract_y 59 | _atom_site_fract_z 60 | _atom_site_B_iso_or_equiv 61 | _atom_site_occupancy 62 | _atom_site_attached_hydrogens 63 | Pu1 Pu0+ 2 a 0 0 0 . 1. 0 64 | Pu2 Pu0+ 4 i 0.146 0 0.387 . 1. 0 65 | Pu3 Pu0+ 4 i 0.337 0 0.082 . 1. 0 66 | Pu4 Pu0+ 4 i 0.434 0 0.672 . 1. 0 67 | Pu5 Pu0+ 4 h 0.5 0.22 0 . 1. 0 68 | Pu6 Pu0+ 8 j 0.145 0.268 0.108 . 1. 0 69 | Pu7 Pu0+ 8 j 0.167 0.15 0.753 . 1. 0 70 | #End of data_649890-ICSD 71 | -------------------------------------------------------------------------------- /cifs/periodic_table/Pa.cif: -------------------------------------------------------------------------------- 1 | data_Pa 2 | loop_ 3 | _publ_author_name 4 | 'W. H. Zachariasen' 5 | _publ_section_title 6 | ; 7 | Crystal chemical studies of the 5f - series of elements. XVI. 8 | Identification and crystal structure of protactinium metal and of protactinium monoxide 9 | ; 10 | _chemical_formula_structural 'Pa' 11 | _chemical_formula_sum 'Pa' 12 | _chemical_name_systematic 'Protactinium' 13 | _space_group_IT_number 139 14 | _symmetry_Int_Tables_number 139 15 | _symmetry_space_group_name_Hall '-I 4 2' 16 | _symmetry_space_group_name_H-M 'I 4/m m m' 17 | _cell_angle_alpha 90. 18 | _cell_angle_beta 90. 19 | _cell_angle_gamma 90. 20 | _cell_formula_units_Z 2 21 | _cell_length_a 3.925 22 | _cell_length_b 3.925 23 | _cell_length_c 3.238 24 | loop_ 25 | _journal_name_full 26 | _journal_volume 27 | _journal_page_first 28 | _journal_page_last 29 | _journal_year 30 | 'Acta Crystallographica' 5 19 21 1952 31 | loop_ 32 | _symmetry_equiv_pos_as_xyz 33 | 'x, y, z' 34 | '-y, x, z' 35 | '-x, -y, z' 36 | 'y, -x, z' 37 | 'x, -y, -z' 38 | '-x, y, -z' 39 | 'y, x, -z' 40 | '-y, -x, -z' 41 | '-x, -y, -z' 42 | 'y, -x, -z' 43 | 'x, y, -z' 44 | '-y, x, -z' 45 | '-x, y, z' 46 | 'x, -y, z' 47 | '-y, -x, z' 48 | 'y, x, z' 49 | 'x+1/2, y+1/2, z+1/2' 50 | '-y+1/2, x+1/2, z+1/2' 51 | '-x+1/2, -y+1/2, z+1/2' 52 | 'y+1/2, -x+1/2, z+1/2' 53 | 'x+1/2, -y+1/2, -z+1/2' 54 | '-x+1/2, y+1/2, -z+1/2' 55 | 'y+1/2, x+1/2, -z+1/2' 56 | '-y+1/2, -x+1/2, -z+1/2' 57 | '-x+1/2, -y+1/2, -z+1/2' 58 | 'y+1/2, -x+1/2, -z+1/2' 59 | 'x+1/2, y+1/2, -z+1/2' 60 | '-y+1/2, x+1/2, -z+1/2' 61 | '-x+1/2, y+1/2, z+1/2' 62 | 'x+1/2, -y+1/2, z+1/2' 63 | '-y+1/2, -x+1/2, z+1/2' 64 | 'y+1/2, x+1/2, z+1/2' 65 | loop_ 66 | _atom_site_label 67 | _atom_site_type_symbol 68 | _atom_site_symmetry_multiplicity 69 | _atom_site_Wyckoff_symbol 70 | _atom_site_fract_x 71 | _atom_site_fract_y 72 | _atom_site_fract_z 73 | _atom_site_occupancy 74 | _atom_site_attached_hydrogens 75 | Pa Pa 2 a 0 0 0 1 0 76 | -------------------------------------------------------------------------------- /cifs/periodic_table/As.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008574.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008574 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | ; 24 | _journal_name_full 'Crystal Structures' 25 | _journal_page_first 7 26 | _journal_page_last 83 27 | _journal_volume 1 28 | _journal_year 1963 29 | _chemical_formula_sum As 30 | _chemical_name_mineral Arsenic 31 | _space_group_IT_number 166 32 | _symmetry_space_group_name_Hall '-P 3* 2' 33 | _symmetry_space_group_name_H-M 'R -3 m :R' 34 | _cell_angle_alpha 54.167 35 | _cell_angle_beta 54.167 36 | _cell_angle_gamma 54.167 37 | _cell_length_a 4.131 38 | _cell_length_b 4.131 39 | _cell_length_c 4.131 40 | _cell_volume 43.061 41 | _exptl_crystal_density_diffrn 5.778 42 | _[local]_cod_cif_authors_sg_H-M 'R -3 m' 43 | _cod_database_code 9008574 44 | _amcsd_database_code AMCSD#0010905 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-z,-y 49 | -z,-x,-y 50 | y,x,z 51 | y,z,x 52 | -z,-y,-x 53 | -x,-y,-z 54 | x,z,y 55 | z,x,y 56 | -y,-x,-z 57 | -y,-z,-x 58 | z,y,x 59 | loop_ 60 | _atom_site_label 61 | _atom_site_fract_x 62 | _atom_site_fract_y 63 | _atom_site_fract_z 64 | As 0.22600 0.22600 0.22600 65 | -------------------------------------------------------------------------------- /cifs/periodic_table/Se.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/16/9011648.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9011648 17 | loop_ 18 | _publ_author_name 19 | 'Keller, R.' 20 | 'Holzapfel, W. B.' 21 | 'Schulz, H.' 22 | _publ_section_title 23 | ; 24 | Effect of pressure on the atom positions in Se and Te 25 | Locality: synthetic 26 | Note: known as alpha phase with trigonal structure 27 | ; 28 | _journal_name_full 'Physical Review B' 29 | _journal_page_first 4404 30 | _journal_page_last 4412 31 | _journal_volume 16 32 | _journal_year 1977 33 | _chemical_formula_sum Se 34 | _chemical_name_mineral Selenium 35 | _space_group_IT_number 152 36 | _symmetry_space_group_name_Hall 'P 31 2"' 37 | _symmetry_space_group_name_H-M 'P 31 2 1' 38 | _cell_angle_alpha 90 39 | _cell_angle_beta 90 40 | _cell_angle_gamma 120 41 | _cell_length_a 4.368 42 | _cell_length_b 4.368 43 | _cell_length_c 4.958 44 | _cell_volume 81.922 45 | _exptl_crystal_density_diffrn 4.801 46 | _cod_database_code 9011648 47 | _amcsd_database_code AMCSD#0011683 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | y,x,-z 52 | -y,x-y,1/3+z 53 | -x,-x+y,1/3-z 54 | -x+y,-x,2/3+z 55 | x-y,-y,2/3-z 56 | loop_ 57 | _atom_site_label 58 | _atom_site_fract_x 59 | _atom_site_fract_y 60 | _atom_site_fract_z 61 | Se 0.22540 0.00000 0.33333 62 | -------------------------------------------------------------------------------- /cifs/periodic_table/C.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008569.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008569 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | ; 24 | _journal_name_full 'Crystal Structures' 25 | _journal_page_first 7 26 | _journal_page_last 83 27 | _journal_volume 1 28 | _journal_year 1963 29 | _chemical_formula_sum C 30 | _chemical_name_mineral Graphite 31 | _space_group_IT_number 186 32 | _symmetry_space_group_name_Hall 'P 6c -2c' 33 | _symmetry_space_group_name_H-M 'P 63 m c' 34 | _cell_angle_alpha 90 35 | _cell_angle_beta 90 36 | _cell_angle_gamma 120 37 | _cell_length_a 2.456 38 | _cell_length_b 2.456 39 | _cell_length_c 6.696 40 | _cell_volume 34.979 41 | _exptl_crystal_density_diffrn 2.281 42 | _cod_database_code 9008569 43 | _amcsd_database_code AMCSD#0010900 44 | loop_ 45 | _symmetry_equiv_pos_as_xyz 46 | x,y,z 47 | -x,-x+y,1/2+z 48 | x-y,x,1/2+z 49 | -y,-x,z 50 | -y,x-y,z 51 | x-y,-y,1/2+z 52 | -x,-y,1/2+z 53 | x,x-y,z 54 | -x+y,-x,z 55 | y,x,1/2+z 56 | y,-x+y,1/2+z 57 | -x+y,y,z 58 | loop_ 59 | _atom_site_label 60 | _atom_site_fract_x 61 | _atom_site_fract_y 62 | _atom_site_fract_z 63 | C1 0.00000 0.00000 0.00000 64 | C2 0.33333 0.66667 0.00000 65 | -------------------------------------------------------------------------------- /cifs/periodic_table/Sb.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008575.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008575 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | ; 24 | _journal_name_full 'Crystal Structures' 25 | _journal_page_first 7 26 | _journal_page_last 83 27 | _journal_volume 1 28 | _journal_year 1963 29 | _chemical_formula_sum Sb 30 | _chemical_name_mineral Antimony 31 | _space_group_IT_number 166 32 | _symmetry_space_group_name_Hall '-P 3* 2' 33 | _symmetry_space_group_name_H-M 'R -3 m :R' 34 | _cell_angle_alpha 57.108 35 | _cell_angle_beta 57.108 36 | _cell_angle_gamma 57.108 37 | _cell_length_a 4.50661 38 | _cell_length_b 4.50661 39 | _cell_length_c 4.50661 40 | _cell_volume 60.406 41 | _exptl_crystal_density_diffrn 6.694 42 | _[local]_cod_cif_authors_sg_H-M 'R -3 m' 43 | _cod_database_code 9008575 44 | _amcsd_database_code AMCSD#0010906 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-z,-y 49 | -z,-x,-y 50 | y,x,z 51 | y,z,x 52 | -z,-y,-x 53 | -x,-y,-z 54 | x,z,y 55 | z,x,y 56 | -y,-x,-z 57 | -y,-z,-x 58 | z,y,x 59 | loop_ 60 | _atom_site_label 61 | _atom_site_fract_x 62 | _atom_site_fract_y 63 | _atom_site_fract_z 64 | Sb 0.23300 0.23300 0.23300 65 | -------------------------------------------------------------------------------- /cifs/periodic_table/Np.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008585.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008585 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample is stable at room conditions 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Np 31 | _chemical_name_common Neptunium-alpha 32 | _space_group_IT_number 62 33 | _symmetry_space_group_name_Hall '-P 2n 2a' 34 | _symmetry_space_group_name_H-M 'P m c n' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 4.723 39 | _cell_length_b 4.887 40 | _cell_length_c 6.663 41 | _cell_volume 153.791 42 | _exptl_crystal_density_diffrn 20.472 43 | _cod_database_code 9008585 44 | _amcsd_database_code AMCSD#0010916 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | 1/2-x,y,z 49 | 1/2+x,-y,-z 50 | 1/2+x,1/2+y,1/2-z 51 | 1/2-x,1/2-y,1/2+z 52 | x,1/2-y,1/2+z 53 | -x,1/2+y,1/2-z 54 | -x,-y,-z 55 | loop_ 56 | _atom_site_label 57 | _atom_site_fract_x 58 | _atom_site_fract_y 59 | _atom_site_fract_z 60 | Np1 0.25000 0.20800 0.03600 61 | Np2 0.25000 0.84200 0.31900 62 | -------------------------------------------------------------------------------- /cifs/periodic_table/Po.cif: -------------------------------------------------------------------------------- 1 | 2 | data_Po 3 | _publ_author_name 4 | ; 5 | William H. Beamer 6 | Charles R. Maxwell 7 | ; 8 | _publ_section_title 9 | ; 10 | Physical Properties of Polonium. II. X-Ray Studies and Crystal Structure 11 | ; 12 | _chemical_formula_structural 'Po' 13 | _chemical_formula_sum 'Po' 14 | _chemical_name_systematic 'Polonium' 15 | _space_group_IT_number 221 16 | _symmetry_Int_Tables_number 221 17 | _symmetry_space_group_name_Hall '-P 4 2 3' 18 | _symmetry_space_group_name_H-M 'P m -3 m' 19 | _cell_angle_alpha 90. 20 | _cell_angle_beta 90. 21 | _cell_angle_gamma 90. 22 | _cell_formula_units_Z 1 23 | _cell_length_a 3.345 24 | _cell_length_b 3.345 25 | _cell_length_c 3.345 26 | _cell_volume 37.427 27 | _cell_measurement_temperature 283 28 | loop_ 29 | _journal_name_full 30 | _journal_volume 31 | _journal_page_first 32 | _journal_page_last 33 | _journal_year 34 | 'Journal of Chemical Physics' 17 1293 1298 1949 35 | loop_ 36 | _symmetry_equiv_pos_as_xyz 37 | 'x, y, z' 38 | '-y, x, z' 39 | '-x, -y, z' 40 | 'y, -x, z' 41 | 'x, -z, y' 42 | 'x, -y, -z' 43 | 'x, z, -y' 44 | 'z, y, -x' 45 | '-x, y, -z' 46 | '-z, y, x' 47 | 'z, x, y' 48 | 'y, z, x' 49 | '-y, -z, x' 50 | 'z, -x, -y' 51 | '-y, z, -x' 52 | '-z, -x, y' 53 | '-z, x, -y' 54 | 'y, -z, -x' 55 | 'y, x, -z' 56 | '-y, -x, -z' 57 | '-x, z, y' 58 | '-x, -z, -y' 59 | 'z, -y, x' 60 | '-z, -y, -x' 61 | '-x, -y, -z' 62 | 'y, -x, -z' 63 | 'x, y, -z' 64 | '-y, x, -z' 65 | '-x, z, -y' 66 | '-x, y, z' 67 | '-x, -z, y' 68 | '-z, -y, x' 69 | 'x, -y, z' 70 | 'z, -y, -x' 71 | '-z, -x, -y' 72 | '-y, -z, -x' 73 | 'y, z, -x' 74 | '-z, x, y' 75 | 'y, -z, x' 76 | 'z, x, -y' 77 | 'z, -x, y' 78 | '-y, z, x' 79 | '-y, -x, z' 80 | 'y, x, z' 81 | 'x, -z, -y' 82 | 'x, z, y' 83 | '-z, y, -x' 84 | 'z, y, x' 85 | loop_ 86 | _atom_site_label 87 | _atom_site_type_symbol 88 | _atom_site_symmetry_multiplicity 89 | _atom_site_Wyckoff_symbol 90 | _atom_site_fract_x 91 | _atom_site_fract_y 92 | _atom_site_fract_z 93 | _atom_site_occupancy 94 | _atom_site_attached_hydrogens 95 | Po Po 1 a 0 0 0 1 0 96 | -------------------------------------------------------------------------------- /cifs/periodic_table/U.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008584.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008584 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | ; 24 | _journal_name_full 'Crystal Structures' 25 | _journal_page_first 7 26 | _journal_page_last 83 27 | _journal_volume 1 28 | _journal_year 1963 29 | _chemical_formula_sum U 30 | _chemical_name_common Uranium-alpha 31 | _space_group_IT_number 63 32 | _symmetry_space_group_name_Hall '-C 2c 2' 33 | _symmetry_space_group_name_H-M 'C m c m' 34 | _cell_angle_alpha 90 35 | _cell_angle_beta 90 36 | _cell_angle_gamma 90 37 | _cell_length_a 2.854 38 | _cell_length_b 5.869 39 | _cell_length_c 4.955 40 | _cell_volume 82.997 41 | _exptl_crystal_density_diffrn 19.049 42 | _cod_database_code 9008584 43 | _amcsd_database_code AMCSD#0010915 44 | loop_ 45 | _symmetry_equiv_pos_as_xyz 46 | x,y,z 47 | 1/2+x,1/2+y,z 48 | x,-y,1/2+z 49 | 1/2+x,1/2-y,1/2+z 50 | -x,y,1/2-z 51 | 1/2-x,1/2+y,1/2-z 52 | -x,y,z 53 | 1/2-x,1/2+y,z 54 | x,-y,-z 55 | 1/2+x,1/2-y,-z 56 | x,y,1/2-z 57 | 1/2+x,1/2+y,1/2-z 58 | -x,-y,1/2+z 59 | 1/2-x,1/2-y,1/2+z 60 | -x,-y,-z 61 | 1/2-x,1/2-y,-z 62 | loop_ 63 | _atom_site_label 64 | _atom_site_fract_x 65 | _atom_site_fract_y 66 | _atom_site_fract_z 67 | U 0.00000 0.10250 0.25000 68 | -------------------------------------------------------------------------------- /cifs/periodic_table/Ga.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008562.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008562 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | ; 24 | _journal_name_full 'Crystal Structures' 25 | _journal_page_first 7 26 | _journal_page_last 83 27 | _journal_volume 1 28 | _journal_year 1963 29 | _chemical_formula_sum Ga 30 | _chemical_name_mineral Gallium 31 | _space_group_IT_number 64 32 | _symmetry_space_group_name_Hall '-B 2ab 2' 33 | _symmetry_space_group_name_H-M 'B m a b' 34 | _cell_angle_alpha 90 35 | _cell_angle_beta 90 36 | _cell_angle_gamma 90 37 | _cell_length_a 4.5107 38 | _cell_length_b 4.5167 39 | _cell_length_c 7.6448 40 | _cell_volume 155.751 41 | _exptl_crystal_density_diffrn 5.947 42 | _cod_database_code 9008562 43 | _amcsd_database_code AMCSD#0010893 44 | loop_ 45 | _symmetry_equiv_pos_as_xyz 46 | x,y,z 47 | 1/2+x,y,1/2+z 48 | x,1/2+y,1/2-z 49 | 1/2+x,1/2+y,-z 50 | -x,1/2-y,1/2+z 51 | 1/2-x,1/2-y,+z 52 | -x,y,z 53 | 1/2-x,y,1/2+z 54 | x,-y,-z 55 | 1/2+x,-y,1/2-z 56 | x,1/2-y,1/2+z 57 | 1/2+x,1/2-y,+z 58 | -x,1/2+y,1/2-z 59 | 1/2-x,1/2+y,-z 60 | -x,-y,-z 61 | 1/2-x,-y,1/2-z 62 | loop_ 63 | _atom_site_label 64 | _atom_site_fract_x 65 | _atom_site_fract_y 66 | _atom_site_fract_z 67 | Ga 0.00000 0.07850 0.15250 68 | -------------------------------------------------------------------------------- /cifs/periodic_table/I.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008595.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008595 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | ; 24 | _journal_name_full 'Crystal Structures' 25 | _journal_page_first 7 26 | _journal_page_last 83 27 | _journal_volume 1 28 | _journal_year 1963 29 | _chemical_formula_sum I2 30 | _chemical_name_mineral Iodine 31 | _space_group_IT_number 64 32 | _symmetry_space_group_name_Hall '-B 2ab 2' 33 | _symmetry_space_group_name_H-M 'B m a b' 34 | _cell_angle_alpha 90 35 | _cell_angle_beta 90 36 | _cell_angle_gamma 90 37 | _cell_length_a 7.27007 38 | _cell_length_b 9.79344 39 | _cell_length_c 4.79004 40 | _cell_volume 341.046 41 | _exptl_crystal_density_diffrn 4.943 42 | _cod_database_code 9008595 43 | _amcsd_database_code AMCSD#0010926 44 | loop_ 45 | _symmetry_equiv_pos_as_xyz 46 | x,y,z 47 | 1/2+x,y,1/2+z 48 | x,1/2+y,1/2-z 49 | 1/2+x,1/2+y,-z 50 | -x,1/2-y,1/2+z 51 | 1/2-x,1/2-y,+z 52 | -x,y,z 53 | 1/2-x,y,1/2+z 54 | x,-y,-z 55 | 1/2+x,-y,1/2-z 56 | x,1/2-y,1/2+z 57 | 1/2+x,1/2-y,+z 58 | -x,1/2+y,1/2-z 59 | 1/2-x,1/2+y,-z 60 | -x,-y,-z 61 | 1/2-x,-y,1/2-z 62 | loop_ 63 | _atom_site_label 64 | _atom_site_fract_x 65 | _atom_site_fract_y 66 | _atom_site_fract_z 67 | I 0.00000 0.11560 0.14930 68 | -------------------------------------------------------------------------------- /cifs/periodic_table/P.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008572.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008572 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample known as black phosphorus 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum P 31 | _chemical_name_mineral Phosphorus 32 | _space_group_IT_number 64 33 | _symmetry_space_group_name_Hall '-B 2ab 2' 34 | _symmetry_space_group_name_H-M 'B m a b' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 3.31 39 | _cell_length_b 4.38 40 | _cell_length_c 10.50 41 | _cell_volume 152.227 42 | _exptl_crystal_density_diffrn 2.703 43 | _cod_database_code 9008572 44 | _amcsd_database_code AMCSD#0010903 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | 1/2+x,y,1/2+z 49 | x,1/2+y,1/2-z 50 | 1/2+x,1/2+y,-z 51 | -x,1/2-y,1/2+z 52 | 1/2-x,1/2-y,+z 53 | -x,y,z 54 | 1/2-x,y,1/2+z 55 | x,-y,-z 56 | 1/2+x,-y,1/2-z 57 | x,1/2-y,1/2+z 58 | 1/2+x,1/2-y,+z 59 | -x,1/2+y,1/2-z 60 | 1/2-x,1/2+y,-z 61 | -x,-y,-z 62 | 1/2-x,-y,1/2-z 63 | loop_ 64 | _atom_site_label 65 | _atom_site_fract_x 66 | _atom_site_fract_y 67 | _atom_site_fract_z 68 | P 0.00000 0.09000 0.09800 69 | -------------------------------------------------------------------------------- /cifs/periodic_table/Br.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008594.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008594 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 123 K 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Br2 31 | _chemical_name_mineral Bromine 32 | _space_group_IT_number 64 33 | _symmetry_space_group_name_Hall '-B 2ab 2' 34 | _symmetry_space_group_name_H-M 'B m a b' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 6.67 39 | _cell_length_b 8.72 40 | _cell_length_c 4.48 41 | _cell_volume 260.568 42 | _diffrn_ambient_temperature 123 43 | _exptl_crystal_density_diffrn 4.074 44 | _cod_database_code 9008594 45 | _amcsd_database_code AMCSD#0010925 46 | loop_ 47 | _symmetry_equiv_pos_as_xyz 48 | x,y,z 49 | 1/2+x,y,1/2+z 50 | x,1/2+y,1/2-z 51 | 1/2+x,1/2+y,-z 52 | -x,1/2-y,1/2+z 53 | 1/2-x,1/2-y,+z 54 | -x,y,z 55 | 1/2-x,y,1/2+z 56 | x,-y,-z 57 | 1/2+x,-y,1/2-z 58 | x,1/2-y,1/2+z 59 | 1/2+x,1/2-y,+z 60 | -x,1/2+y,1/2-z 61 | 1/2-x,1/2+y,-z 62 | -x,-y,-z 63 | 1/2-x,-y,1/2-z 64 | loop_ 65 | _atom_site_label 66 | _atom_site_fract_x 67 | _atom_site_fract_y 68 | _atom_site_fract_z 69 | Br 0.00000 0.11000 0.13500 70 | -------------------------------------------------------------------------------- /cifs/periodic_table/Pu-alpha.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008587.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008587 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample is stable room conditions to 110 C 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Pu 31 | _chemical_name_common Plutonium-alpha 32 | _space_group_IT_number 11 33 | _symmetry_space_group_name_Hall '-P 2yb' 34 | _symmetry_space_group_name_H-M 'P 1 21/m 1' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 101.80 37 | _cell_angle_gamma 90 38 | _cell_length_a 6.1835 39 | _cell_length_b 4.8244 40 | _cell_length_c 10.973 41 | _cell_volume 320.425 42 | _exptl_crystal_density_diffrn 20.232 43 | _cod_database_code 9008587 44 | _amcsd_database_code AMCSD#0010918 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | x,1/2-y,z 49 | -x,1/2+y,-z 50 | -x,-y,-z 51 | loop_ 52 | _atom_site_label 53 | _atom_site_fract_x 54 | _atom_site_fract_y 55 | _atom_site_fract_z 56 | Pu1 0.33200 0.25000 0.15500 57 | Pu2 0.77400 0.25000 0.17500 58 | Pu3 0.14400 0.25000 0.34100 59 | Pu4 0.65800 0.25000 0.45700 60 | Pu5 0.01600 0.25000 0.62100 61 | Pu6 0.46500 0.25000 0.64400 62 | Pu7 0.33700 0.25000 0.92600 63 | Pu8 0.89200 0.25000 0.89700 64 | -------------------------------------------------------------------------------- /cifs/periodic_table/Ti.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008517.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008517 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Ti 31 | _chemical_name_mineral Titanium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 2.950 39 | _cell_length_b 2.950 40 | _cell_length_c 4.686 41 | _cell_volume 35.316 42 | _exptl_crystal_density_diffrn 4.503 43 | _cod_database_code 9008517 44 | _amcsd_database_code AMCSD#0010848 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Ti 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Y.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008521.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008521 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Y 31 | _chemical_name_mineral Yttrium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 3.6474 39 | _cell_length_b 3.6474 40 | _cell_length_c 5.7306 41 | _cell_volume 66.023 42 | _exptl_crystal_density_diffrn 4.472 43 | _cod_database_code 9008521 44 | _amcsd_database_code AMCSD#0010852 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Y 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Zn.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008522.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008522 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Zn 31 | _chemical_name_mineral Zinc 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 2.6648 39 | _cell_length_b 2.6648 40 | _cell_length_c 4.9467 41 | _cell_volume 30.421 42 | _exptl_crystal_density_diffrn 7.139 43 | _cod_database_code 9008522 44 | _amcsd_database_code AMCSD#0010853 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Zn 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Be.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008488.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008488 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Be 31 | _chemical_name_mineral Beryllium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 2.2866 39 | _cell_length_b 2.2866 40 | _cell_length_c 3.5833 41 | _cell_volume 16.225 42 | _exptl_crystal_density_diffrn 1.845 43 | _cod_database_code 9008488 44 | _amcsd_database_code AMCSD#0010818 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Be 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Cd.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008490.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008490 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Cd 31 | _chemical_name_mineral Cadmium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 2.97887 39 | _cell_length_b 2.97887 40 | _cell_length_c 5.61765 41 | _cell_volume 43.171 42 | _exptl_crystal_density_diffrn 8.648 43 | _cod_database_code 9008490 44 | _amcsd_database_code AMCSD#0010820 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Cd 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Co.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008492.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008492 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Co 31 | _chemical_name_mineral Cobalt 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 2.5071 39 | _cell_length_b 2.5071 40 | _cell_length_c 4.0686 41 | _cell_volume 22.147 42 | _exptl_crystal_density_diffrn 8.837 43 | _cod_database_code 9008492 44 | _amcsd_database_code AMCSD#0010822 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Co 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Hf.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008501.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008501 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Hf 31 | _chemical_name_common Hafnium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 3.1967 39 | _cell_length_b 3.1967 40 | _cell_length_c 5.0578 41 | _cell_volume 44.761 42 | _exptl_crystal_density_diffrn 13.243 43 | _cod_database_code 9008501 44 | _amcsd_database_code AMCSD#0010831 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Hf 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Os.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008510.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008510 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Os 31 | _chemical_name_mineral Osmium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 2.7352 39 | _cell_length_b 2.7352 40 | _cell_length_c 4.3190 41 | _cell_volume 27.983 42 | _exptl_crystal_density_diffrn 22.573 43 | _cod_database_code 9008510 44 | _amcsd_database_code AMCSD#0010841 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Os 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Re.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008512.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008512 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Re 31 | _chemical_name_mineral Rhenium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 2.7608 39 | _cell_length_b 2.7608 40 | _cell_length_c 4.4582 41 | _cell_volume 29.428 42 | _exptl_crystal_density_diffrn 21.014 43 | _cod_database_code 9008512 44 | _amcsd_database_code AMCSD#0010843 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Re 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Sc.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008514.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008514 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Sc 31 | _chemical_name_mineral Scandium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 3.3090 39 | _cell_length_b 3.3090 40 | _cell_length_c 5.2733 41 | _cell_volume 50.004 42 | _exptl_crystal_density_diffrn 2.986 43 | _cod_database_code 9008514 44 | _amcsd_database_code AMCSD#0010845 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Sc 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Zr.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008523.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008523 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Zr 31 | _chemical_name_mineral Zirconium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 3.232 39 | _cell_length_b 3.232 40 | _cell_length_c 5.147 41 | _cell_volume 46.562 42 | _exptl_crystal_density_diffrn 6.507 43 | _cod_database_code 9008523 44 | _amcsd_database_code AMCSD#0010854 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Zr 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Mg.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008506.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008506 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Mg 31 | _chemical_name_mineral Magnesium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 3.20927 39 | _cell_length_b 3.20927 40 | _cell_length_c 5.21033 41 | _cell_volume 46.474 42 | _exptl_crystal_density_diffrn 1.737 43 | _cod_database_code 9008506 44 | _amcsd_database_code AMCSD#0010836 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Mg 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Ru.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008513.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008513 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Hexagonal closest packed, hcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Ru 31 | _chemical_name_mineral Ruthenium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 2.70389 39 | _cell_length_b 2.70389 40 | _cell_length_c 4.28168 41 | _cell_volume 27.110 42 | _exptl_crystal_density_diffrn 12.382 43 | _cod_database_code 9008513 44 | _amcsd_database_code AMCSD#0010844 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Ru 0.33333 0.66667 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Te.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35911 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011098.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/ 9 | # 10 | # All data on this site have been placed in the public domain by the 11 | # contributors. 12 | # 13 | data_1011098 14 | _chemical_name_systematic 'Tellurium' 15 | _chemical_name_mineral 'Tellurium' 16 | _chemical_compound_source 'synthetic' 17 | _chemical_formula_structural 'Te' 18 | _chemical_formula_sum 'Te' 19 | _publ_section_title 'The crystal structure of tellurium' 20 | loop_ 21 | _publ_author_name 'Bradley, A J' 22 | _journal_name_full 'Philosophical Magazine, Serie 6 (1901-1925)' 23 | _journal_coden_ASTM PHMAA4 24 | _journal_volume 48 25 | _journal_year 1924 26 | _journal_page_first 477 27 | _journal_page_last 496 28 | _cell_length_a 4.454 29 | _cell_length_b 4.454 30 | _cell_length_c 5.924 31 | _cell_angle_alpha 90 32 | _cell_angle_beta 90 33 | _cell_angle_gamma 120 34 | _cell_volume 101.8 35 | _cell_formula_units_Z 3 36 | _exptl_crystal_density_meas 6.31(8) 37 | _symmetry_space_group_name_H-M 'P 31 2 1' 38 | _symmetry_Int_Tables_number 152 39 | _symmetry_cell_setting trigonal 40 | loop_ 41 | _symmetry_equiv_pos_as_xyz 42 | 'x,y,z' 43 | '-y,x-y,1/3+z' 44 | 'y-x,-x,2/3+z' 45 | 'y,x,-z' 46 | '-x,y-x,1/3-z' 47 | 'x-y,-y,2/3-z' 48 | loop_ 49 | _atom_type_symbol 50 | _atom_type_oxidation_number 51 | Te0 0.000 52 | loop_ 53 | _atom_site_label 54 | _atom_site_type_symbol 55 | _atom_site_symmetry_multiplicity 56 | _atom_site_Wyckoff_symbol 57 | _atom_site_fract_x 58 | _atom_site_fract_y 59 | _atom_site_fract_z 60 | _atom_site_occupancy 61 | _atom_site_attached_hydrogens 62 | _atom_site_calc_flag 63 | Te1 Te0 3 a 0.269 0. 0.3333 1. 0 d 64 | _refine_ls_R_factor_all 0.05 65 | _cod_database_code 1011098 66 | -------------------------------------------------------------------------------- /cifs/periodic_table/Am.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008524.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008524 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Double hexagonal closest packed, dhcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Am 31 | _chemical_name_common Americium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 3.474 39 | _cell_length_b 3.474 40 | _cell_length_c 11.25 41 | _cell_volume 117.583 42 | _exptl_crystal_density_diffrn 13.727 43 | _cod_database_code 9008524 44 | _amcsd_database_code AMCSD#0010855 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Am1 0.00000 0.00000 0.00000 77 | Am2 0.33333 0.66667 0.75000 78 | -------------------------------------------------------------------------------- /cifs/periodic_table/La.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008525.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008525 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Double hexagonal closest packed, dhcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum La 31 | _chemical_name_mineral Lanthanum 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 3.770 39 | _cell_length_b 3.770 40 | _cell_length_c 12.159 41 | _cell_volume 149.662 42 | _exptl_crystal_density_diffrn 6.165 43 | _cod_database_code 9008525 44 | _amcsd_database_code AMCSD#0010856 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | La1 0.00000 0.00000 0.00000 77 | La2 0.33333 0.66667 0.75000 78 | -------------------------------------------------------------------------------- /cifs/periodic_table/Nd.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008526.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008526 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Double hexagonal closest packed, dhcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Nd 31 | _chemical_name_common Neodymium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 3.6579 39 | _cell_length_b 3.6579 40 | _cell_length_c 11.7992 41 | _cell_volume 136.725 42 | _exptl_crystal_density_diffrn 7.007 43 | _cod_database_code 9008526 44 | _amcsd_database_code AMCSD#0010857 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Nd1 0.00000 0.00000 0.00000 77 | Nd2 0.33333 0.66667 0.75000 78 | -------------------------------------------------------------------------------- /cifs/periodic_table/Pr.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008527.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008527 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Double hexagonal closest packed, dhcp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Pr 31 | _chemical_name_common Praseodymium 32 | _space_group_IT_number 194 33 | _symmetry_space_group_name_Hall '-P 6c 2c' 34 | _symmetry_space_group_name_H-M 'P 63/m m c' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 120 38 | _cell_length_a 3.6725 39 | _cell_length_b 3.6725 40 | _cell_length_c 11.8354 41 | _cell_volume 138.241 42 | _exptl_crystal_density_diffrn 6.770 43 | _cod_database_code 9008527 44 | _amcsd_database_code AMCSD#0010858 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | -x,-x+y,1/2+z 49 | x,x-y,1/2-z 50 | -x+y,-x,1/2-z 51 | x-y,x,1/2+z 52 | -y,-x,z 53 | y,x,-z 54 | y,-x+y,-z 55 | -y,x-y,z 56 | x-y,-y,1/2+z 57 | -x+y,y,1/2-z 58 | x,y,1/2-z 59 | -x,-y,1/2+z 60 | x,x-y,z 61 | -x,-x+y,-z 62 | x-y,x,-z 63 | -x+y,-x,z 64 | y,x,1/2+z 65 | -y,-x,1/2-z 66 | -y,x-y,1/2-z 67 | y,-x+y,1/2+z 68 | -x+y,y,z 69 | x-y,-y,-z 70 | -x,-y,-z 71 | loop_ 72 | _atom_site_label 73 | _atom_site_fract_x 74 | _atom_site_fract_y 75 | _atom_site_fract_z 76 | Pr1 0.00000 0.00000 0.00000 77 | Pr2 0.33333 0.66667 0.75000 78 | -------------------------------------------------------------------------------- /cifs/periodic_table/Er.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008496.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008496 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 43 K 24 | Hexagonal closest packed, hcp, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Er 32 | _chemical_name_common Erbium 33 | _space_group_IT_number 194 34 | _symmetry_space_group_name_Hall '-P 6c 2c' 35 | _symmetry_space_group_name_H-M 'P 63/m m c' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 120 39 | _cell_length_a 3.550 40 | _cell_length_b 3.550 41 | _cell_length_c 5.590 42 | _cell_volume 61.010 43 | _diffrn_ambient_temperature 43 44 | _exptl_crystal_density_diffrn 9.105 45 | _cod_database_code 9008496 46 | _amcsd_database_code AMCSD#0010826 47 | loop_ 48 | _symmetry_equiv_pos_as_xyz 49 | x,y,z 50 | -x,-x+y,1/2+z 51 | x,x-y,1/2-z 52 | -x+y,-x,1/2-z 53 | x-y,x,1/2+z 54 | -y,-x,z 55 | y,x,-z 56 | y,-x+y,-z 57 | -y,x-y,z 58 | x-y,-y,1/2+z 59 | -x+y,y,1/2-z 60 | x,y,1/2-z 61 | -x,-y,1/2+z 62 | x,x-y,z 63 | -x,-x+y,-z 64 | x-y,x,-z 65 | -x+y,-x,z 66 | y,x,1/2+z 67 | -y,-x,1/2-z 68 | -y,x-y,1/2-z 69 | y,-x+y,1/2+z 70 | -x+y,y,z 71 | x-y,-y,-z 72 | -x,-y,-z 73 | loop_ 74 | _atom_site_label 75 | _atom_site_fract_x 76 | _atom_site_fract_y 77 | _atom_site_fract_z 78 | Er 0.33333 0.66667 0.25000 79 | -------------------------------------------------------------------------------- /cifs/periodic_table/Tl.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008518.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008518 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 5 K 24 | Hexagonal closest packed, hcp, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Tl 32 | _chemical_name_common Thallium 33 | _space_group_IT_number 194 34 | _symmetry_space_group_name_Hall '-P 6c 2c' 35 | _symmetry_space_group_name_H-M 'P 63/m m c' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 120 39 | _cell_length_a 3.438 40 | _cell_length_b 3.438 41 | _cell_length_c 5.478 42 | _cell_volume 56.074 43 | _diffrn_ambient_temperature 5 44 | _exptl_crystal_density_diffrn 12.105 45 | _cod_database_code 9008518 46 | _amcsd_database_code AMCSD#0010849 47 | loop_ 48 | _symmetry_equiv_pos_as_xyz 49 | x,y,z 50 | -x,-x+y,1/2+z 51 | x,x-y,1/2-z 52 | -x+y,-x,1/2-z 53 | x-y,x,1/2+z 54 | -y,-x,z 55 | y,x,-z 56 | y,-x+y,-z 57 | -y,x-y,z 58 | x-y,-y,1/2+z 59 | -x+y,y,1/2-z 60 | x,y,1/2-z 61 | -x,-y,1/2+z 62 | x,x-y,z 63 | -x,-x+y,-z 64 | x-y,x,-z 65 | -x+y,-x,z 66 | y,x,1/2+z 67 | -y,-x,1/2-z 68 | -y,x-y,1/2-z 69 | y,-x+y,1/2+z 70 | -x+y,y,z 71 | x-y,-y,-z 72 | -x,-y,-z 73 | loop_ 74 | _atom_site_label 75 | _atom_site_fract_x 76 | _atom_site_fract_y 77 | _atom_site_fract_z 78 | Tl 0.33333 0.66667 0.25000 79 | -------------------------------------------------------------------------------- /cifs/periodic_table/Dy.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008494.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008494 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 49 K 24 | Hexagonal closest packed, hcp, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Dy 32 | _chemical_name_common Dysprosium 33 | _space_group_IT_number 194 34 | _symmetry_space_group_name_Hall '-P 6c 2c' 35 | _symmetry_space_group_name_H-M 'P 63/m m c' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 120 39 | _cell_length_a 3.584 40 | _cell_length_b 3.584 41 | _cell_length_c 5.668 42 | _cell_volume 63.052 43 | _diffrn_ambient_temperature 49 44 | _exptl_crystal_density_diffrn 8.559 45 | _cod_database_code 9008494 46 | _amcsd_database_code AMCSD#0010824 47 | loop_ 48 | _symmetry_equiv_pos_as_xyz 49 | x,y,z 50 | -x,-x+y,1/2+z 51 | x,x-y,1/2-z 52 | -x+y,-x,1/2-z 53 | x-y,x,1/2+z 54 | -y,-x,z 55 | y,x,-z 56 | y,-x+y,-z 57 | -y,x-y,z 58 | x-y,-y,1/2+z 59 | -x+y,y,1/2-z 60 | x,y,1/2-z 61 | -x,-y,1/2+z 62 | x,x-y,z 63 | -x,-x+y,-z 64 | x-y,x,-z 65 | -x+y,-x,z 66 | y,x,1/2+z 67 | -y,-x,1/2-z 68 | -y,x-y,1/2-z 69 | y,-x+y,1/2+z 70 | -x+y,y,z 71 | x-y,-y,-z 72 | -x,-y,-z 73 | loop_ 74 | _atom_site_label 75 | _atom_site_fract_x 76 | _atom_site_fract_y 77 | _atom_site_fract_z 78 | Dy 0.33333 0.66667 0.25000 79 | -------------------------------------------------------------------------------- /cifs/periodic_table/Gd.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008498.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008498 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 106 K 24 | Hexagonal closest packed, hcp, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Gd 32 | _chemical_name_common Gadolinium 33 | _space_group_IT_number 194 34 | _symmetry_space_group_name_Hall '-P 6c 2c' 35 | _symmetry_space_group_name_H-M 'P 63/m m c' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 120 39 | _cell_length_a 3.629 40 | _cell_length_b 3.629 41 | _cell_length_c 5.796 42 | _cell_volume 66.105 43 | _diffrn_ambient_temperature 106 44 | _exptl_crystal_density_diffrn 7.900 45 | _cod_database_code 9008498 46 | _amcsd_database_code AMCSD#0010828 47 | loop_ 48 | _symmetry_equiv_pos_as_xyz 49 | x,y,z 50 | -x,-x+y,1/2+z 51 | x,x-y,1/2-z 52 | -x+y,-x,1/2-z 53 | x-y,x,1/2+z 54 | -y,-x,z 55 | y,x,-z 56 | y,-x+y,-z 57 | -y,x-y,z 58 | x-y,-y,1/2+z 59 | -x+y,y,1/2-z 60 | x,y,1/2-z 61 | -x,-y,1/2+z 62 | x,x-y,z 63 | -x,-x+y,-z 64 | x-y,x,-z 65 | -x+y,-x,z 66 | y,x,1/2+z 67 | -y,-x,1/2-z 68 | -y,x-y,1/2-z 69 | y,-x+y,1/2+z 70 | -x+y,y,z 71 | x-y,-y,-z 72 | -x,-y,-z 73 | loop_ 74 | _atom_site_label 75 | _atom_site_fract_x 76 | _atom_site_fract_y 77 | _atom_site_fract_z 78 | Gd 0.33333 0.66667 0.25000 79 | -------------------------------------------------------------------------------- /cifs/periodic_table/Ho.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010994.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9010994 17 | loop_ 18 | _publ_author_name 19 | 'Spedding, F. H.' 20 | 'Daane, A. H.' 21 | 'Herrmann, K. W.' 22 | _publ_section_title 23 | ; 24 | The crystal structures and lattice parameters of high-purity scandium, 25 | yttrium and the rare earth metals 26 | Locality: synthetic 27 | Note: sample 99.4% pure 28 | ; 29 | _journal_name_full 'Acta Crystallographica' 30 | _journal_page_first 559 31 | _journal_page_last 563 32 | _journal_volume 9 33 | _journal_year 1956 34 | _chemical_formula_sum Ho 35 | _chemical_name_common Holmium 36 | _space_group_IT_number 194 37 | _symmetry_space_group_name_Hall '-P 6c 2c' 38 | _symmetry_space_group_name_H-M 'P 63/m m c' 39 | _cell_angle_alpha 90 40 | _cell_angle_beta 90 41 | _cell_angle_gamma 120 42 | _cell_length_a 3.5773 43 | _cell_length_b 3.5773 44 | _cell_length_c 5.6158 45 | _cell_volume 62.238 46 | _exptl_crystal_density_diffrn 8.801 47 | _cod_database_code 9010994 48 | _amcsd_database_code AMCSD#0009113 49 | loop_ 50 | _symmetry_equiv_pos_as_xyz 51 | x,y,z 52 | -x,-x+y,1/2+z 53 | x,x-y,1/2-z 54 | -x+y,-x,1/2-z 55 | x-y,x,1/2+z 56 | -y,-x,z 57 | y,x,-z 58 | y,-x+y,-z 59 | -y,x-y,z 60 | x-y,-y,1/2+z 61 | -x+y,y,1/2-z 62 | x,y,1/2-z 63 | -x,-y,1/2+z 64 | x,x-y,z 65 | -x,-x+y,-z 66 | x-y,x,-z 67 | -x+y,-x,z 68 | y,x,1/2+z 69 | -y,-x,1/2-z 70 | -y,x-y,1/2-z 71 | y,-x+y,1/2+z 72 | -x+y,y,z 73 | x-y,-y,-z 74 | -x,-y,-z 75 | loop_ 76 | _atom_site_label 77 | _atom_site_fract_x 78 | _atom_site_fract_y 79 | _atom_site_fract_z 80 | Ho 0.33333 0.66667 0.25000 81 | -------------------------------------------------------------------------------- /cifs/periodic_table/Sm.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010999.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9010999 17 | loop_ 18 | _publ_author_name 19 | 'Spedding, F. H.' 20 | 'Daane, A. H.' 21 | 'Herrmann, K. W.' 22 | _publ_section_title 23 | ; 24 | The crystal structures and lattice parameters of high-purity scandium, 25 | yttrium and the rare earth metals 26 | Locality: synthetic 27 | Note: sample 99% pure 28 | ; 29 | _journal_name_full 'Acta Crystallographica' 30 | _journal_page_first 559 31 | _journal_page_last 563 32 | _journal_volume 9 33 | _journal_year 1956 34 | _chemical_formula_sum Sm 35 | _chemical_name_common Samarium 36 | _space_group_IT_number 194 37 | _symmetry_space_group_name_Hall '-P 6c 2c' 38 | _symmetry_space_group_name_H-M 'P 63/m m c' 39 | _cell_angle_alpha 90 40 | _cell_angle_beta 90 41 | _cell_angle_gamma 120 42 | _cell_length_a 3.621 43 | _cell_length_b 3.621 44 | _cell_length_c 26.25 45 | _cell_volume 298.069 46 | _exptl_crystal_density_diffrn 1.675 47 | _cod_database_code 9010999 48 | _amcsd_database_code AMCSD#0009118 49 | loop_ 50 | _symmetry_equiv_pos_as_xyz 51 | x,y,z 52 | -x,-x+y,1/2+z 53 | x,x-y,1/2-z 54 | -x+y,-x,1/2-z 55 | x-y,x,1/2+z 56 | -y,-x,z 57 | y,x,-z 58 | y,-x+y,-z 59 | -y,x-y,z 60 | x-y,-y,1/2+z 61 | -x+y,y,1/2-z 62 | x,y,1/2-z 63 | -x,-y,1/2+z 64 | x,x-y,z 65 | -x,-x+y,-z 66 | x-y,x,-z 67 | -x+y,-x,z 68 | y,x,1/2+z 69 | -y,-x,1/2-z 70 | -y,x-y,1/2-z 71 | y,-x+y,1/2+z 72 | -x+y,y,z 73 | x-y,-y,-z 74 | -x,-y,-z 75 | loop_ 76 | _atom_site_label 77 | _atom_site_fract_x 78 | _atom_site_fract_y 79 | _atom_site_fract_z 80 | Sm 0.33333 0.66667 0.25000 81 | -------------------------------------------------------------------------------- /cifs/periodic_table/Tb.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010992.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9010992 17 | loop_ 18 | _publ_author_name 19 | 'Spedding, F. H.' 20 | 'Daane, A. H.' 21 | 'Herrmann, K. W.' 22 | _publ_section_title 23 | ; 24 | The crystal structures and lattice parameters of high-purity scandium, 25 | yttrium and the rare earth metals 26 | Locality: synthetic 27 | Note: sample 99.9% pure 28 | ; 29 | _journal_name_full 'Acta Crystallographica' 30 | _journal_page_first 559 31 | _journal_page_last 563 32 | _journal_volume 9 33 | _journal_year 1956 34 | _chemical_formula_sum Tb 35 | _chemical_name_common Terbium 36 | _space_group_IT_number 194 37 | _symmetry_space_group_name_Hall '-P 6c 2c' 38 | _symmetry_space_group_name_H-M 'P 63/m m c' 39 | _cell_angle_alpha 90 40 | _cell_angle_beta 90 41 | _cell_angle_gamma 120 42 | _cell_length_a 3.6010 43 | _cell_length_b 3.6010 44 | _cell_length_c 5.6936 45 | _cell_volume 63.939 46 | _exptl_crystal_density_diffrn 8.255 47 | _cod_database_code 9010992 48 | _amcsd_database_code AMCSD#0009111 49 | loop_ 50 | _symmetry_equiv_pos_as_xyz 51 | x,y,z 52 | -x,-x+y,1/2+z 53 | x,x-y,1/2-z 54 | -x+y,-x,1/2-z 55 | x-y,x,1/2+z 56 | -y,-x,z 57 | y,x,-z 58 | y,-x+y,-z 59 | -y,x-y,z 60 | x-y,-y,1/2+z 61 | -x+y,y,1/2-z 62 | x,y,1/2-z 63 | -x,-y,1/2+z 64 | x,x-y,z 65 | -x,-x+y,-z 66 | x-y,x,-z 67 | -x+y,-x,z 68 | y,x,1/2+z 69 | -y,-x,1/2-z 70 | -y,x-y,1/2-z 71 | y,-x+y,1/2+z 72 | -x+y,y,z 73 | x-y,-y,-z 74 | -x,-y,-z 75 | loop_ 76 | _atom_site_label 77 | _atom_site_fract_x 78 | _atom_site_fract_y 79 | _atom_site_fract_z 80 | Tb 0.33333 0.66667 0.25000 81 | -------------------------------------------------------------------------------- /cifs/periodic_table/Tm.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010996.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9010996 17 | loop_ 18 | _publ_author_name 19 | 'Spedding, F. H.' 20 | 'Daane, A. H.' 21 | 'Herrmann, K. W.' 22 | _publ_section_title 23 | ; 24 | The crystal structures and lattice parameters of high-purity scandium, 25 | yttrium and the rare earth metals 26 | Locality: synthetic 27 | Note: sample 99.9% pure 28 | ; 29 | _journal_name_full 'Acta Crystallographica' 30 | _journal_page_first 559 31 | _journal_page_last 563 32 | _journal_volume 9 33 | _journal_year 1956 34 | _chemical_formula_sum Tm 35 | _chemical_name_common Thulium 36 | _space_group_IT_number 194 37 | _symmetry_space_group_name_Hall '-P 6c 2c' 38 | _symmetry_space_group_name_H-M 'P 63/m m c' 39 | _cell_angle_alpha 90 40 | _cell_angle_beta 90 41 | _cell_angle_gamma 120 42 | _cell_length_a 3.5375 43 | _cell_length_b 3.5375 44 | _cell_length_c 5.5546 45 | _cell_volume 60.197 46 | _exptl_crystal_density_diffrn 9.320 47 | _cod_database_code 9010996 48 | _amcsd_database_code AMCSD#0009115 49 | loop_ 50 | _symmetry_equiv_pos_as_xyz 51 | x,y,z 52 | -x,-x+y,1/2+z 53 | x,x-y,1/2-z 54 | -x+y,-x,1/2-z 55 | x-y,x,1/2+z 56 | -y,-x,z 57 | y,x,-z 58 | y,-x+y,-z 59 | -y,x-y,z 60 | x-y,-y,1/2+z 61 | -x+y,y,1/2-z 62 | x,y,1/2-z 63 | -x,-y,1/2+z 64 | x,x-y,z 65 | -x,-x+y,-z 66 | x-y,x,-z 67 | -x+y,-x,z 68 | y,x,1/2+z 69 | -y,-x,1/2-z 70 | -y,x-y,1/2-z 71 | y,-x+y,1/2+z 72 | -x+y,y,z 73 | x-y,-y,-z 74 | -x,-y,-z 75 | loop_ 76 | _atom_site_label 77 | _atom_site_fract_x 78 | _atom_site_fract_y 79 | _atom_site_fract_z 80 | Tm 0.33333 0.66667 0.25000 81 | -------------------------------------------------------------------------------- /cifs/periodic_table/Lu.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010998.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9010998 17 | loop_ 18 | _publ_author_name 19 | 'Spedding, F. H.' 20 | 'Daane, A. H.' 21 | 'Herrmann, K. W.' 22 | _publ_section_title 23 | ; 24 | The crystal structures and lattice parameters of high-purity scandium, 25 | yttrium and the rare earth metals 26 | Locality: synthetic 27 | Note: sample 99.9% pure 28 | ; 29 | _journal_name_full 'Acta Crystallographica' 30 | _journal_page_first 559 31 | _journal_page_last 563 32 | _journal_volume 9 33 | _journal_year 1956 34 | _chemical_formula_sum Lu 35 | _chemical_name_common Lutetium 36 | _space_group_IT_number 194 37 | _symmetry_space_group_name_Hall '-P 6c 2c' 38 | _symmetry_space_group_name_H-M 'P 63/m m c' 39 | _cell_angle_alpha 90 40 | _cell_angle_beta 90 41 | _cell_angle_gamma 120 42 | _cell_length_a 3.5031 43 | _cell_length_b 3.5031 44 | _cell_length_c 5.5509 45 | _cell_volume 58.993 46 | _exptl_crystal_density_diffrn 9.850 47 | _cod_database_code 9010998 48 | _amcsd_database_code AMCSD#0009117 49 | loop_ 50 | _symmetry_equiv_pos_as_xyz 51 | x,y,z 52 | -x,-x+y,1/2+z 53 | x,x-y,1/2-z 54 | -x+y,-x,1/2-z 55 | x-y,x,1/2+z 56 | -y,-x,z 57 | y,x,-z 58 | y,-x+y,-z 59 | -y,x-y,z 60 | x-y,-y,1/2+z 61 | -x+y,y,1/2-z 62 | x,y,1/2-z 63 | -x,-y,1/2+z 64 | x,x-y,z 65 | -x,-x+y,-z 66 | x-y,x,-z 67 | -x+y,-x,z 68 | y,x,1/2+z 69 | -y,-x,1/2-z 70 | -y,x-y,1/2-z 71 | y,-x+y,1/2+z 72 | -x+y,y,z 73 | x-y,-y,-z 74 | -x,-y,-z 75 | loop_ 76 | _atom_site_label 77 | _atom_site_fract_x 78 | _atom_site_fract_y 79 | _atom_site_fract_z 80 | Lu 0.33333 0.66667 0.25000 81 | -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- 1 | # Copyright 2010 Torbjorn Bjorkman 2 | # This file is part of cif2cell 3 | # 4 | # cif2cell is free software: you can redistribute it and/or modify 5 | # it under the terms of the GNU General Public License as published by 6 | # the Free Software Foundation, either version 3 of the License, or 7 | # (at your option) any later version. 8 | # 9 | # cif2cell is distributed in the hope that it will be useful, 10 | # but WITHOUT ANY WARRANTY; without even the implied warranty of 11 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 12 | # GNU General Public License for more details. 13 | # 14 | # You should have received a copy of the GNU General Public License 15 | # along with cif2cell. If not, see . 16 | # 17 | from glob import glob 18 | from setuptools import setup, find_packages 19 | 20 | # Set up documentation 21 | docfiles = ['docs/cif2cell.pdf'] 22 | 23 | # Get list of the cif example files 24 | ciffiles = glob('cifs/*.cif') 25 | periodiccifs = glob('cifs/periodic_table/*.cif')+['cifs/periodic_table/README'] 26 | 27 | setup(name='cif2cell', 28 | version='2.1.0', 29 | description='Construct a unit cell from CIF data', 30 | long_description=open('README.md').read(), 31 | long_description_content_type='text/markdown', 32 | author='Torbjorn Bjorkman', 33 | author_email='torbjornb@gmail.com', 34 | url='http://cif2cell.sourceforge.net/', 35 | scripts=['binaries/cif2cell', 'binaries/vasp2cif'], 36 | python_requires=">=3.6", 37 | install_requires=[ 38 | "PyCifRW~=4.4.0", 39 | ], 40 | packages=find_packages(), 41 | data_files=[('lib/cif2cell', ['LICENSE']), 42 | ('lib/cif2cell/sample_cifs', ciffiles), 43 | ('lib/cif2cell/sample_cifs/periodic_table', periodiccifs), 44 | ('lib/cif2cell/docs',docfiles)], 45 | license='GNU General Public License version 3', 46 | extras_require={ 47 | 'tests': [ 'pytest' ] 48 | }, 49 | classifiers= [ 50 | "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", 51 | "Operating System :: POSIX :: Linux", 52 | "Operating System :: MacOS :: MacOS X", 53 | "Operating System :: Microsoft :: Windows", 54 | "Programming Language :: Python", 55 | "Programming Language :: Python :: 3.7", 56 | "Programming Language :: Python :: 3.8", 57 | "Programming Language :: Python :: 3.9", 58 | "Programming Language :: Python :: 3.10", 59 | "Programming Language :: Python :: 3.11", 60 | "Topic :: Scientific/Engineering", 61 | ], 62 | ) 63 | -------------------------------------------------------------------------------- /cifs/FeAs.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $ 3 | #$Revision: 1210 $ 4 | #$URL: svn://cod.ibt.lt/cod/cif/9/9007668.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9007668 17 | loop_ 18 | _publ_author_name 19 | 'Lyman, P. S.' 20 | 'Prewitt, C. T.' 21 | _publ_section_title 22 | ; 23 | Room- and high-pressure crystal chemistry of CoAs and FeAs 24 | Locality: synthetic 25 | Note: anisoB's taken from ICSD 26 | Sample: Pnam refinement, P = .0001 GPa 27 | ; 28 | _journal_name_full 'Acta Crystallographica, Section B' 29 | _journal_page_first 14 30 | _journal_page_last 20 31 | _journal_volume 40 32 | _journal_year 1984 33 | _chemical_formula_sum 'As Fe' 34 | _chemical_name_mineral Westerveldite 35 | _space_group_IT_number 62 36 | _symmetry_space_group_name_Hall '-P 2c 2n' 37 | _symmetry_space_group_name_H-M 'P n a m' 38 | _cell_angle_alpha 90 39 | _cell_angle_beta 90 40 | _cell_angle_gamma 90 41 | _cell_length_a 5.4401 42 | _cell_length_b 6.0259 43 | _cell_length_c 3.3712 44 | _cell_volume 110.513 45 | _diffrn_ambient_pressure 100 46 | _exptl_crystal_density_diffrn 7.860 47 | _[local]_cod_chemical_formula_sum_orig 'Fe As' 48 | _cod_database_code 9007668 49 | _amcsd_database_code AMCSD#0009602 50 | loop_ 51 | _symmetry_equiv_pos_as_xyz 52 | x,y,z 53 | x,y,1/2-z 54 | -x,-y,1/2+z 55 | 1/2-x,1/2+y,1/2+z 56 | 1/2+x,1/2-y,1/2-z 57 | 1/2+x,1/2-y,z 58 | 1/2-x,1/2+y,-z 59 | -x,-y,-z 60 | loop_ 61 | _atom_site_aniso_label 62 | _atom_site_aniso_U_11 63 | _atom_site_aniso_U_22 64 | _atom_site_aniso_U_33 65 | _atom_site_aniso_U_12 66 | _atom_site_aniso_U_13 67 | _atom_site_aniso_U_23 68 | Fe 0.00465 0.00570 0.01059 0.00010 0.00000 0.00000 69 | As 0.00525 0.00589 0.00662 0.00042 0.00000 0.00000 70 | loop_ 71 | _atom_site_label 72 | _atom_site_fract_x 73 | _atom_site_fract_y 74 | _atom_site_fract_z 75 | Fe 0.00330 0.19930 0.25000 76 | As 0.19920 0.57730 0.25000 77 | -------------------------------------------------------------------------------- /cifs/periodic_table/Sn-beta.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008570.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008570 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample known as white tin 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Sn 31 | _chemical_name_mineral Tin 32 | _space_group_IT_number 141 33 | _symmetry_space_group_name_Hall 'I 4bw 2bw -1bw' 34 | _symmetry_space_group_name_H-M 'I 41/a m d :1' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 5.8197 39 | _cell_length_b 5.8197 40 | _cell_length_c 3.17488 41 | _cell_volume 107.530 42 | _exptl_crystal_density_diffrn 7.333 43 | _[local]_cod_cif_authors_sg_H-M 'I 41/a m d' 44 | _cod_database_code 9008570 45 | _amcsd_database_code AMCSD#0010901 46 | loop_ 47 | _symmetry_equiv_pos_as_xyz 48 | x,y,z 49 | 1/2+x,1/2+y,1/2+z 50 | -y,1/2-x,1/4+z 51 | 1/2-y,-x,3/4+z 52 | 1/2+y,1/2+x,1/2-z 53 | +y,+x,-z 54 | 1/2+y,1/2-x,1/2-z 55 | +y,-x,-z 56 | -y,1/2+x,1/4+z 57 | 1/2-y,+x,3/4+z 58 | 1/2+x,1/2-y,1/2+z 59 | +x,-y,+z 60 | 1/2-x,y,3/4-z 61 | -x,1/2+y,1/4-z 62 | 1/2+x,y,3/4-z 63 | +x,1/2+y,1/4-z 64 | 1/2-x,1/2-y,1/2+z 65 | -x,-y,+z 66 | 1/2+y,x,3/4+z 67 | +y,1/2+x,1/4+z 68 | -y,-x,-z 69 | 1/2-y,1/2-x,1/2-z 70 | -y,x,-z 71 | 1/2-y,1/2+x,1/2-z 72 | 1/2+y,-x,3/4+z 73 | +y,1/2-x,1/4+z 74 | -x,y,z 75 | 1/2-x,1/2+y,1/2+z 76 | x,1/2-y,1/4-z 77 | 1/2+x,-y,3/4-z 78 | -x,1/2-y,1/4-z 79 | 1/2-x,-y,3/4-z 80 | loop_ 81 | _atom_site_label 82 | _atom_site_fract_x 83 | _atom_site_fract_y 84 | _atom_site_fract_z 85 | Sn 0.00000 0.00000 0.00000 86 | -------------------------------------------------------------------------------- /cifs/gamma-Pu.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $ 3 | #$Revision: 1210 $ 4 | #$URL: svn://cod.ibt.lt/cod/cif/9/9008588.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008588 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 508 K 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Pu 31 | _chemical_name_mineral Plutonium-gamma 32 | _space_group_IT_number 70 33 | _symmetry_space_group_name_Hall 'F 2 2 -1d' 34 | _symmetry_space_group_name_H-M 'F d d d :1' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 3.1587 39 | _cell_length_b 5.7682 40 | _cell_length_c 10.162 41 | _cell_volume 185.152 42 | _diffrn_ambient_temperature 508 43 | _exptl_crystal_density_diffrn 17.507 44 | _[local]_cod_cif_authors_sg_H-M 'F d d d' 45 | _cod_database_code 9008588 46 | _amcsd_database_code AMCSD#0010919 47 | loop_ 48 | _symmetry_equiv_pos_as_xyz 49 | x,y,z 50 | x,1/2+y,1/2+z 51 | 1/2+x,y,1/2+z 52 | 1/2+x,1/2+y,z 53 | 3/4+x,1/4-y,3/4+z 54 | 3/4+x,3/4-y,1/4+z 55 | 1/4+x,1/4-y,1/4+z 56 | 1/4+x,3/4-y,3/4+z 57 | -x,y,-z 58 | -x,1/2+y,1/2-z 59 | 1/2-x,y,1/2-z 60 | 1/2-x,1/2+y,-z 61 | 1/4-x,3/4+y,3/4+z 62 | 1/4-x,1/4+y,1/4+z 63 | 3/4-x,3/4+y,1/4+z 64 | 3/4-x,1/4+y,3/4+z 65 | x,-y,-z 66 | x,1/2-y,1/2-z 67 | 1/2+x,-y,1/2-z 68 | 1/2+x,1/2-y,-z 69 | 3/4+x,3/4+y,1/4-z 70 | 3/4+x,1/4+y,3/4-z 71 | 1/4+x,3/4+y,3/4-z 72 | 1/4+x,1/4+y,1/4-z 73 | -x,-y,z 74 | -x,1/2-y,1/2+z 75 | 1/2-x,-y,1/2+z 76 | 1/2-x,1/2-y,z 77 | 1/4-x,1/4-y,1/4-z 78 | 1/4-x,3/4-y,3/4-z 79 | 3/4-x,1/4-y,3/4-z 80 | 3/4-x,3/4-y,1/4-z 81 | loop_ 82 | _atom_site_label 83 | _atom_site_fract_x 84 | _atom_site_fract_y 85 | _atom_site_fract_z 86 | Pu 0.00000 0.00000 0.00000 87 | -------------------------------------------------------------------------------- /cifs/periodic_table/Pu-gamma.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008588.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008588 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 508 K 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Pu 31 | _chemical_name_common Plutonium-gamma 32 | _space_group_IT_number 70 33 | _symmetry_space_group_name_Hall 'F 2 2 -1d' 34 | _symmetry_space_group_name_H-M 'F d d d :1' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 3.1587 39 | _cell_length_b 5.7682 40 | _cell_length_c 10.162 41 | _cell_volume 185.152 42 | _diffrn_ambient_temperature 508 43 | _exptl_crystal_density_diffrn 17.507 44 | _[local]_cod_cif_authors_sg_H-M 'F d d d' 45 | _cod_database_code 9008588 46 | _amcsd_database_code AMCSD#0010919 47 | loop_ 48 | _symmetry_equiv_pos_as_xyz 49 | x,y,z 50 | x,1/2+y,1/2+z 51 | 1/2+x,y,1/2+z 52 | 1/2+x,1/2+y,z 53 | 3/4+x,1/4-y,3/4+z 54 | 3/4+x,3/4-y,1/4+z 55 | 1/4+x,1/4-y,1/4+z 56 | 1/4+x,3/4-y,3/4+z 57 | -x,y,-z 58 | -x,1/2+y,1/2-z 59 | 1/2-x,y,1/2-z 60 | 1/2-x,1/2+y,-z 61 | 1/4-x,3/4+y,3/4+z 62 | 1/4-x,1/4+y,1/4+z 63 | 3/4-x,3/4+y,1/4+z 64 | 3/4-x,1/4+y,3/4+z 65 | x,-y,-z 66 | x,1/2-y,1/2-z 67 | 1/2+x,-y,1/2-z 68 | 1/2+x,1/2-y,-z 69 | 3/4+x,3/4+y,1/4-z 70 | 3/4+x,1/4+y,3/4-z 71 | 1/4+x,3/4+y,3/4-z 72 | 1/4+x,1/4+y,1/4-z 73 | -x,-y,z 74 | -x,1/2-y,1/2+z 75 | 1/2-x,-y,1/2+z 76 | 1/2-x,1/2-y,z 77 | 1/4-x,1/4-y,1/4-z 78 | 1/4-x,3/4-y,3/4-z 79 | 3/4-x,1/4-y,3/4-z 80 | 3/4-x,3/4-y,1/4-z 81 | loop_ 82 | _atom_site_label 83 | _atom_site_fract_x 84 | _atom_site_fract_y 85 | _atom_site_fract_z 86 | Pu 0.00000 0.00000 0.00000 87 | -------------------------------------------------------------------------------- /cifs/periodic_table/S.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008577.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008577 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | ; 24 | _journal_name_full 'Crystal Structures' 25 | _journal_page_first 7 26 | _journal_page_last 83 27 | _journal_volume 1 28 | _journal_year 1963 29 | _chemical_formula_sum S8 30 | _chemical_name_mineral Sulphur 31 | _space_group_IT_number 70 32 | _symmetry_space_group_name_Hall '-F 2uv 2vw' 33 | _symmetry_space_group_name_H-M 'F d d d :2' 34 | _cell_angle_alpha 90 35 | _cell_angle_beta 90 36 | _cell_angle_gamma 90 37 | _cell_length_a 10.467 38 | _cell_length_b 12.870 39 | _cell_length_c 24.493 40 | _cell_volume 3299.459 41 | _exptl_crystal_density_diffrn 2.066 42 | _[local]_cod_cif_authors_sg_H-M 'F d d d' 43 | _cod_database_code 9008577 44 | _amcsd_database_code AMCSD#0010908 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | x,1/2+y,1/2+z 49 | 1/2+x,y,1/2+z 50 | 1/2+x,1/2+y,z 51 | 3/4+x,-y,3/4+z 52 | 3/4+x,1/2-y,1/4+z 53 | 1/4+x,-y,1/4+z 54 | 1/4+x,1/2-y,3/4+z 55 | 3/4-x,y,3/4-z 56 | 3/4-x,1/2+y,1/4-z 57 | 1/4-x,y,1/4-z 58 | 1/4-x,1/2+y,3/4-z 59 | -x,3/4+y,3/4+z 60 | -x,1/4+y,1/4+z 61 | 1/2-x,3/4+y,1/4+z 62 | 1/2-x,1/4+y,3/4+z 63 | x,3/4-y,3/4-z 64 | x,1/4-y,1/4-z 65 | 1/2+x,3/4-y,1/4-z 66 | 1/2+x,1/4-y,3/4-z 67 | 3/4+x,3/4+y,-z 68 | 3/4+x,1/4+y,1/2-z 69 | 1/4+x,3/4+y,1/2-z 70 | 1/4+x,1/4+y,-z 71 | 3/4-x,3/4-y,z 72 | 3/4-x,1/4-y,1/2+z 73 | 1/4-x,3/4-y,1/2+z 74 | 1/4-x,1/4-y,z 75 | -x,-y,-z 76 | -x,1/2-y,1/2-z 77 | 1/2-x,-y,1/2-z 78 | 1/2-x,1/2-y,-z 79 | loop_ 80 | _atom_site_label 81 | _atom_site_fract_x 82 | _atom_site_fract_y 83 | _atom_site_fract_z 84 | S1 0.85540 0.95260 0.95160 85 | S2 0.78440 0.03010 0.07630 86 | S3 0.70690 0.97950 0.00400 87 | S4 0.78620 0.90730 0.12900 88 | -------------------------------------------------------------------------------- /cifs/periodic_table/B.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008561.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008561 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | ; 24 | _journal_name_full 'Crystal Structures' 25 | _journal_page_first 7 26 | _journal_page_last 83 27 | _journal_volume 1 28 | _journal_year 1963 29 | _chemical_formula_sum B 30 | _chemical_name_mineral Boron 31 | _space_group_IT_number 166 32 | _symmetry_space_group_name_Hall '-R 3 2"' 33 | _symmetry_space_group_name_H-M 'R -3 m :H' 34 | _cell_angle_alpha 90 35 | _cell_angle_beta 90 36 | _cell_angle_gamma 120 37 | _cell_length_a 4.908 38 | _cell_length_b 4.908 39 | _cell_length_c 12.567 40 | _cell_volume 262.163 41 | _exptl_crystal_density_diffrn 2.465 42 | _[local]_cod_cif_authors_sg_H-M 'R -3 m' 43 | _cod_database_code 9008561 44 | _amcsd_database_code AMCSD#0010892 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | 2/3+x,1/3+y,1/3+z 49 | 1/3+x,2/3+y,2/3+z 50 | x,x-y,z 51 | 2/3+x,1/3+x-y,1/3+z 52 | 1/3+x,2/3+x-y,2/3+z 53 | y,x,-z 54 | 2/3+y,1/3+x,1/3-z 55 | 1/3+y,2/3+x,2/3-z 56 | -x+y,y,z 57 | 2/3-x+y,1/3+y,1/3+z 58 | 1/3-x+y,2/3+y,2/3+z 59 | -x,-x+y,-z 60 | 2/3-x,1/3-x+y,1/3-z 61 | 1/3-x,2/3-x+y,2/3-z 62 | -y,-x,z 63 | 2/3-y,1/3-x,1/3+z 64 | 1/3-y,2/3-x,2/3+z 65 | x-y,-y,-z 66 | 2/3+x-y,1/3-y,1/3-z 67 | 1/3+x-y,2/3-y,2/3-z 68 | y,-x+y,-z 69 | 2/3+y,1/3-x+y,1/3-z 70 | 1/3+y,2/3-x+y,2/3-z 71 | -x+y,-x,z 72 | 2/3-x+y,1/3-x,1/3+z 73 | 1/3-x+y,2/3-x,2/3+z 74 | -x,-y,-z 75 | 2/3-x,1/3-y,1/3-z 76 | 1/3-x,2/3-y,2/3-z 77 | -y,x-y,z 78 | 2/3-y,1/3+x-y,1/3+z 79 | 1/3-y,2/3+x-y,2/3+z 80 | x-y,x,-z 81 | 2/3+x-y,1/3+x,1/3-z 82 | 1/3+x-y,2/3+x,2/3-z 83 | loop_ 84 | _atom_site_label 85 | _atom_site_fract_x 86 | _atom_site_fract_y 87 | _atom_site_fract_z 88 | B1 0.11770 -0.11770 -0.10730 89 | B2 0.19610 -0.19610 0.02450 90 | -------------------------------------------------------------------------------- /cifs/anatase.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ 3 | #$Revision: 176429 $ 4 | #$URL: svn://www.crystallography.net/cod/cif/1/52/69/1526931.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/ 9 | # 10 | # All data on this site have been placed in the public domain by the 11 | # contributors. 12 | # 13 | data_1526931 14 | loop_ 15 | _publ_author_name 16 | 'Weirich, T.E.' 17 | 'Winterer, M.' 18 | 'Seifried, S.' 19 | 'Fuess, H.' 20 | 'Hahn, H.' 21 | _publ_section_title 22 | ; 23 | Rietveld analysis of electron powder diffraction data from 24 | nanocrystalline anatase, Ti O2 25 | ; 26 | _journal_name_full Ultramicroscopy 27 | _journal_page_first 263 28 | _journal_page_last 270 29 | _journal_volume 81 30 | _journal_year 2000 31 | _chemical_formula_sum 'O2 Ti' 32 | _chemical_name_systematic 'Ti O2' 33 | _space_group_IT_number 141 34 | _symmetry_space_group_name_Hall '-I 4bd 2' 35 | _symmetry_space_group_name_H-M 'I 41/a m d :2' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_formula_units_Z 4 40 | _cell_length_a 3.771 41 | _cell_length_b 3.771 42 | _cell_length_c 9.43 43 | _cell_volume 134.099 44 | _citation_journal_id_ASTM ULTRD6 45 | _cod_data_source_file Weirich_ULTRD6_2000_665.cif 46 | _cod_data_source_block O2Ti1 47 | _cod_original_cell_volume 134.0988 48 | _cod_original_formula_sum 'O2 Ti1' 49 | _cod_database_code 1526931 50 | loop_ 51 | _symmetry_equiv_pos_as_xyz 52 | x,y,z 53 | -y+1/4,x+3/4,z+1/4 54 | -x+1/2,-y,z+1/2 55 | y+1/4,-x+1/4,z+3/4 56 | x,-y,-z 57 | y+1/4,x+3/4,-z+1/4 58 | -x+1/2,y,-z+1/2 59 | -y+1/4,-x+1/4,-z+3/4 60 | -x,-y,-z 61 | y-1/4,-x-3/4,-z-1/4 62 | x-1/2,y,-z-1/2 63 | -y-1/4,x-1/4,-z-3/4 64 | -x,y,z 65 | -y-1/4,-x-3/4,z-1/4 66 | x-1/2,-y,z-1/2 67 | y-1/4,x-1/4,z-3/4 68 | x+1/2,y+1/2,z+1/2 69 | -y+3/4,x+5/4,z+3/4 70 | -x+1,-y+1/2,z+1 71 | y+3/4,-x+3/4,z+5/4 72 | x+1/2,-y+1/2,-z+1/2 73 | y+3/4,x+5/4,-z+3/4 74 | -x+1,y+1/2,-z+1 75 | -y+3/4,-x+3/4,-z+5/4 76 | -x+1/2,-y+1/2,-z+1/2 77 | y+1/4,-x-1/4,-z+1/4 78 | x,y+1/2,-z 79 | -y+1/4,x+1/4,-z-1/4 80 | -x+1/2,y+1/2,z+1/2 81 | -y+1/4,-x-1/4,z+1/4 82 | x,-y+1/2,z 83 | y+1/4,x+1/4,z-1/4 84 | loop_ 85 | _atom_site_label 86 | _atom_site_type_symbol 87 | _atom_site_fract_x 88 | _atom_site_fract_y 89 | _atom_site_fract_z 90 | _atom_site_occupancy 91 | _atom_site_U_iso_or_equiv 92 | O1 O-2 0 0.25 0.1656 1 0.0 93 | Ti1 Ti+4 0 0.25 0.375 1 0.0 94 | -------------------------------------------------------------------------------- /cifs/Si2Ti.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ 3 | #$Revision: 130149 $ 4 | #$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009012.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/ 9 | # 10 | # All data on this site have been placed in the public domain by the 11 | # contributors. 12 | # 13 | data_1009012 14 | loop_ 15 | _publ_author_name 16 | 'Smith, P L' 17 | 'Ortega, R' 18 | 'Brennan, B' 19 | _publ_section_title 20 | ; 21 | Pseudo-C11b phase formation of titanium disilicide during the C49 to 22 | C54 transition 23 | ; 24 | _journal_coden_ASTM MRSPDH 25 | _journal_name_full 26 | ; 27 | Materials Research Society Symposia Proceedings 28 | ; 29 | _journal_page_first 605 30 | _journal_page_last 610 31 | _journal_paper_doi 10.1557/PROC-481-605 32 | _journal_volume 481 33 | _journal_year 1998 34 | _chemical_formula_structural 'Ti Si2' 35 | _chemical_formula_sum 'Si2 Ti' 36 | _chemical_name_systematic 'Titanium silicide (1/2) - pseudo-C11b' 37 | _space_group_IT_number 69 38 | _symmetry_cell_setting orthorhombic 39 | _symmetry_Int_Tables_number 69 40 | _cell_angle_alpha 90 41 | _cell_angle_beta 90 42 | _cell_angle_gamma 90 43 | _cell_formula_units_Z 4 44 | _cell_length_a 4.428 45 | _cell_length_b 4.779 46 | _cell_length_c 9.078 47 | _cell_volume 192.1 48 | _cod_database_code 1009012 49 | loop_ 50 | _symmetry_equiv_pos_as_xyz 51 | x,y,z 52 | x,-y,-z 53 | -x,y,-z 54 | -x,-y,z 55 | -x,-y,-z 56 | -x,y,z 57 | x,-y,z 58 | x,y,-z 59 | x,1/2+y,1/2+z 60 | 1/2+x,y,1/2+z 61 | 1/2+x,1/2+y,z 62 | x,1/2-y,1/2-z 63 | 1/2+x,-y,1/2-z 64 | 1/2+x,1/2-y,-z 65 | -x,1/2+y,1/2-z 66 | 1/2-x,y,1/2-z 67 | 1/2-x,1/2+y,-z 68 | -x,1/2-y,1/2+z 69 | 1/2-x,-y,1/2+z 70 | 1/2-x,1/2-y,z 71 | -x,1/2-y,1/2-z 72 | 1/2-x,-y,1/2-z 73 | 1/2-x,1/2-y,-z 74 | -x,1/2+y,1/2+z 75 | 1/2-x,y,1/2+z 76 | 1/2-x,1/2+y,z 77 | x,1/2-y,1/2+z 78 | 1/2+x,-y,1/2+z 79 | 1/2+x,1/2-y,z 80 | x,1/2+y,1/2-z 81 | 1/2+x,y,1/2-z 82 | 1/2+x,1/2+y,-z 83 | loop_ 84 | _atom_site_label 85 | _atom_site_type_symbol 86 | _atom_site_symmetry_multiplicity 87 | _atom_site_Wyckoff_symbol 88 | _atom_site_fract_x 89 | _atom_site_fract_y 90 | _atom_site_fract_z 91 | _atom_site_occupancy 92 | _atom_site_attached_hydrogens 93 | _atom_site_calc_flag 94 | Ti1 Ti0 4 a 0. 0. 0. 1. 0 d 95 | Si1 Si0 8 i 0. 0. 0.322 1. 0 d 96 | loop_ 97 | _atom_type_symbol 98 | _atom_type_oxidation_number 99 | Ti0 0.000 100 | Si0 0.000 101 | -------------------------------------------------------------------------------- /cifs/alpha-Mn.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $ 3 | #$Revision: 1210 $ 4 | #$URL: svn://cod.ibt.lt/cod/cif/9/9008589.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008589 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample is formed by fusing or distilling electrolytic manganese 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Mn29 31 | _chemical_name_mineral Manganese-alpha 32 | _space_group_IT_number 217 33 | _symmetry_space_group_name_Hall 'I -4 2 3' 34 | _symmetry_space_group_name_H-M 'I -4 3 m' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 8.894 39 | _cell_length_b 8.894 40 | _cell_length_c 8.894 41 | _cell_volume 703.544 42 | _exptl_crystal_density_diffrn 7.521 43 | _cod_database_code 9008589 44 | _amcsd_database_code AMCSD#0010920 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | 1/2+x,1/2+y,1/2+z 49 | -z,x,-y 50 | 1/2-z,1/2+x,1/2-y 51 | -y,z,-x 52 | 1/2-y,1/2+z,1/2-x 53 | -x,y,-z 54 | 1/2-x,1/2+y,1/2-z 55 | x,-z,-y 56 | 1/2+x,1/2-z,1/2-y 57 | z,-y,-x 58 | 1/2+z,1/2-y,1/2-x 59 | y,-x,-z 60 | 1/2+y,1/2-x,1/2-z 61 | x,z,y 62 | 1/2+x,1/2+z,1/2+y 63 | z,y,x 64 | 1/2+z,1/2+y,1/2+x 65 | y,x,z 66 | 1/2+y,1/2+x,1/2+z 67 | -z,-x,y 68 | 1/2-z,1/2-x,1/2+y 69 | -y,-z,x 70 | 1/2-y,1/2-z,1/2+x 71 | -x,-y,z 72 | 1/2-x,1/2-y,1/2+z 73 | z,-x,-y 74 | 1/2+z,1/2-x,1/2-y 75 | y,-z,-x 76 | 1/2+y,1/2-z,1/2-x 77 | x,-y,-z 78 | 1/2+x,1/2-y,1/2-z 79 | -x,z,-y 80 | 1/2-x,1/2+z,1/2-y 81 | -z,y,-x 82 | 1/2-z,1/2+y,1/2-x 83 | -y,x,-z 84 | 1/2-y,1/2+x,1/2-z 85 | -x,-z,y 86 | 1/2-x,1/2-z,1/2+y 87 | -z,-y,x 88 | 1/2-z,1/2-y,1/2+x 89 | -y,-x,z 90 | 1/2-y,1/2-x,1/2+z 91 | z,x,y 92 | 1/2+z,1/2+x,1/2+y 93 | y,z,x 94 | 1/2+y,1/2+z,1/2+x 95 | loop_ 96 | _atom_site_label 97 | _atom_site_fract_x 98 | _atom_site_fract_y 99 | _atom_site_fract_z 100 | Mn1 0.00000 0.00000 0.00000 101 | Mn2 0.31700 0.31700 0.31700 102 | Mn3 0.35600 0.35600 0.04200 103 | Mn4 0.08900 0.08900 0.27800 104 | -------------------------------------------------------------------------------- /cifs/periodic_table/Bi.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-28 16:17:04 +0000 (Thu, 28 Mar 2013) $ 3 | #$Revision: 77586 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/5/00/02/5000215.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/ 9 | # 10 | # All data on this site have been placed in the public domain by the 11 | # contributors. 12 | # 13 | data_5000215 14 | loop_ 15 | _publ_author_name 16 | 'Cucka, P' 17 | 'Barrett, C S' 18 | _publ_section_title 19 | ; 20 | The Crystal Structure of Bi and of solid solutions of Pb, Sn, Sb and Te 21 | in Bi 22 | ; 23 | _journal_name_full 'Acta Crystallographica (1,1948-23,1967)' 24 | _journal_page_first 865 25 | _journal_page_last 872 26 | _journal_volume 15 27 | _journal_year 1962 28 | _chemical_formula_structural Bi 29 | _chemical_formula_sum Bi 30 | _chemical_name_common Bismuth 31 | _chemical_name_mineral Bismuth 32 | _chemical_name_systematic Bismuth 33 | _space_group_IT_number 166 34 | _symmetry_cell_setting trigonal 35 | _symmetry_space_group_name_Hall '-R 3 2"' 36 | _symmetry_space_group_name_H-M 'R -3 m :H' 37 | _cell_angle_alpha 90 38 | _cell_angle_beta 90 39 | _cell_angle_gamma 120 40 | _cell_formula_units_Z 6 41 | _cell_length_a 4.535(2) 42 | _cell_length_b 4.535(2) 43 | _cell_length_c 11.814(6) 44 | _cell_volume 210.4 45 | _refine_ls_R_factor_all 0.0278 46 | _[local]_cod_cif_authors_sg_H-M 'R -3 m H' 47 | _cod_database_code 5000215 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | -y,x-y,z 52 | y-x,-x,z 53 | -y,-x,z 54 | x,x-y,z 55 | y-x,y,z 56 | -x,-y,-z 57 | y,y-x,-z 58 | x-y,x,-z 59 | y,x,-z 60 | -x,y-x,-z 61 | x-y,-y,-z 62 | 1/3+x,2/3+y,2/3+z 63 | 2/3+x,1/3+y,1/3+z 64 | 1/3-y,2/3+x-y,2/3+z 65 | 2/3-y,1/3+x-y,1/3+z 66 | 1/3-x+y,2/3-x,2/3+z 67 | 2/3-x+y,1/3-x,1/3+z 68 | 1/3-y,2/3-x,2/3+z 69 | 2/3-y,1/3-x,1/3+z 70 | 1/3+x,2/3+x-y,2/3+z 71 | 2/3+x,1/3+x-y,1/3+z 72 | 1/3-x+y,2/3+y,2/3+z 73 | 2/3-x+y,1/3+y,1/3+z 74 | 1/3-x,2/3-y,2/3-z 75 | 2/3-x,1/3-y,1/3-z 76 | 1/3+y,2/3-x+y,2/3-z 77 | 2/3+y,1/3-x+y,1/3-z 78 | 1/3+x-y,2/3+x,2/3-z 79 | 2/3+x-y,1/3+x,1/3-z 80 | 1/3+y,2/3+x,2/3-z 81 | 2/3+y,1/3+x,1/3-z 82 | 1/3-x,2/3-x+y,2/3-z 83 | 2/3-x,1/3-x+y,1/3-z 84 | 1/3+x-y,2/3-y,2/3-z 85 | 2/3+x-y,1/3-y,1/3-z 86 | loop_ 87 | _atom_site_label 88 | _atom_site_type_symbol 89 | _atom_site_symmetry_multiplicity 90 | _atom_site_Wyckoff_symbol 91 | _atom_site_fract_x 92 | _atom_site_fract_y 93 | _atom_site_fract_z 94 | _atom_site_occupancy 95 | _atom_site_attached_hydrogens 96 | _atom_site_calc_flag 97 | Bi1 Bi0 6 c 0. 0. 0.23400(2) 1. 0 d 98 | loop_ 99 | _atom_type_symbol 100 | _atom_type_oxidation_number 101 | Bi0 0.000 102 | -------------------------------------------------------------------------------- /cifs/periodic_table/Mn.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011108.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9011108 17 | loop_ 18 | _publ_author_name 19 | 'Oberteuffer, J. A.' 20 | 'Ibers, J. A.' 21 | _publ_section_title 22 | ; 23 | A refinement of the atomic and thermal parameters of alpha-manganese 24 | from a single crystal 25 | Locality: synthetic 26 | ; 27 | _journal_name_full 'Acta Crystallographica, Section B' 28 | _journal_page_first 1499 29 | _journal_page_last 1504 30 | _journal_volume 26 31 | _journal_year 1970 32 | _chemical_formula_sum Mn 33 | _chemical_name_mineral Manganese-alpha 34 | _space_group_IT_number 217 35 | _symmetry_space_group_name_Hall 'I -4 2 3' 36 | _symmetry_space_group_name_H-M 'I -4 3 m' 37 | _cell_angle_alpha 90 38 | _cell_angle_beta 90 39 | _cell_angle_gamma 90 40 | _cell_length_a 8.911 41 | _cell_length_b 8.911 42 | _cell_length_c 8.911 43 | _cell_volume 707.586 44 | _exptl_crystal_density_diffrn 7.478 45 | _cod_database_code 9011108 46 | _amcsd_database_code AMCSD#0009306 47 | loop_ 48 | _symmetry_equiv_pos_as_xyz 49 | x,y,z 50 | 1/2+x,1/2+y,1/2+z 51 | -z,x,-y 52 | 1/2-z,1/2+x,1/2-y 53 | -y,z,-x 54 | 1/2-y,1/2+z,1/2-x 55 | -x,y,-z 56 | 1/2-x,1/2+y,1/2-z 57 | x,-z,-y 58 | 1/2+x,1/2-z,1/2-y 59 | z,-y,-x 60 | 1/2+z,1/2-y,1/2-x 61 | y,-x,-z 62 | 1/2+y,1/2-x,1/2-z 63 | x,z,y 64 | 1/2+x,1/2+z,1/2+y 65 | z,y,x 66 | 1/2+z,1/2+y,1/2+x 67 | y,x,z 68 | 1/2+y,1/2+x,1/2+z 69 | -z,-x,y 70 | 1/2-z,1/2-x,1/2+y 71 | -y,-z,x 72 | 1/2-y,1/2-z,1/2+x 73 | -x,-y,z 74 | 1/2-x,1/2-y,1/2+z 75 | z,-x,-y 76 | 1/2+z,1/2-x,1/2-y 77 | y,-z,-x 78 | 1/2+y,1/2-z,1/2-x 79 | x,-y,-z 80 | 1/2+x,1/2-y,1/2-z 81 | -x,z,-y 82 | 1/2-x,1/2+z,1/2-y 83 | -z,y,-x 84 | 1/2-z,1/2+y,1/2-x 85 | -y,x,-z 86 | 1/2-y,1/2+x,1/2-z 87 | -x,-z,y 88 | 1/2-x,1/2-z,1/2+y 89 | -z,-y,x 90 | 1/2-z,1/2-y,1/2+x 91 | -y,-x,z 92 | 1/2-y,1/2-x,1/2+z 93 | z,x,y 94 | 1/2+z,1/2+x,1/2+y 95 | y,z,x 96 | 1/2+y,1/2+z,1/2+x 97 | loop_ 98 | _atom_site_label 99 | _atom_site_fract_x 100 | _atom_site_fract_y 101 | _atom_site_fract_z 102 | _atom_site_U_iso_or_equiv 103 | Mn1 0.00000 0.00000 0.00000 0.00566 104 | Mn2 0.31787 0.31787 0.31787 0.00575 105 | Mn3 0.35706 0.35706 0.03457 0.00536 106 | Mn4 0.08958 0.08958 0.28194 0.00495 107 | -------------------------------------------------------------------------------- /MANIFEST: -------------------------------------------------------------------------------- 1 | LICENSE 2 | README.md 3 | cif2cell 4 | setup.py 5 | spacegroupdata.py 6 | utils.py 7 | uctools.py 8 | elementdata.py 9 | ESPInterfaces.py 10 | docs/cif2cell.pdf 11 | cifs/BaTiO3_cubic.cif 12 | cifs/BaTiO3_orthorhombic.cif 13 | cifs/FeAs.cif 14 | cifs/LSMO.cif 15 | cifs/Ni20Mn3P6.cif 16 | cifs/Si.cif 17 | cifs/SiC.cif 18 | cifs/alpha-Mn.cif 19 | cifs/b-Pu.cif 20 | cifs/gamma-Pu.cif 21 | cifs/periodic_table/Ac.cif 22 | cifs/periodic_table/Ag.cif 23 | cifs/periodic_table/Al.cif 24 | cifs/periodic_table/Am.cif 25 | cifs/periodic_table/As.cif 26 | cifs/periodic_table/Au.cif 27 | cifs/periodic_table/B.cif 28 | cifs/periodic_table/Ba.cif 29 | cifs/periodic_table/Be.cif 30 | cifs/periodic_table/Bi.cif 31 | cifs/periodic_table/Bk.cif 32 | cifs/periodic_table/Br.cif 33 | cifs/periodic_table/C.cif 34 | cifs/periodic_table/Ca.cif 35 | cifs/periodic_table/Cd.cif 36 | cifs/periodic_table/Ce-gamma.cif 37 | cifs/periodic_table/Cm.cif 38 | cifs/periodic_table/Co.cif 39 | cifs/periodic_table/Cr.cif 40 | cifs/periodic_table/Cs.cif 41 | cifs/periodic_table/Cu.cif 42 | cifs/periodic_table/Dy.cif 43 | cifs/periodic_table/Er.cif 44 | cifs/periodic_table/Eu.cif 45 | cifs/periodic_table/Fe.cif 46 | cifs/periodic_table/Ga.cif 47 | cifs/periodic_table/Gd.cif 48 | cifs/periodic_table/Ge.cif 49 | cifs/periodic_table/Hf.cif 50 | cifs/periodic_table/Hg.cif 51 | cifs/periodic_table/Ho.cif 52 | cifs/periodic_table/I.cif 53 | cifs/periodic_table/In.cif 54 | cifs/periodic_table/Ir.cif 55 | cifs/periodic_table/K.cif 56 | cifs/periodic_table/La.cif 57 | cifs/periodic_table/Li.cif 58 | cifs/periodic_table/Lu.cif 59 | cifs/periodic_table/Mg.cif 60 | cifs/periodic_table/Mn.cif 61 | cifs/periodic_table/Mo.cif 62 | cifs/periodic_table/Na.cif 63 | cifs/periodic_table/Nb.cif 64 | cifs/periodic_table/Nd.cif 65 | cifs/periodic_table/Ni.cif 66 | cifs/periodic_table/Np.cif 67 | cifs/periodic_table/Os.cif 68 | cifs/periodic_table/P.cif 69 | cifs/periodic_table/Pa.cif 70 | cifs/periodic_table/Pb.cif 71 | cifs/periodic_table/Pd.cif 72 | cifs/periodic_table/Po.cif 73 | cifs/periodic_table/Pr.cif 74 | cifs/periodic_table/Pt.cif 75 | cifs/periodic_table/Pu-alpha.cif 76 | cifs/periodic_table/Pu-delta.cif 77 | cifs/periodic_table/Pu-epsilon.cif 78 | cifs/periodic_table/Pu-gamma.cif 79 | cifs/periodic_table/README 80 | cifs/periodic_table/Ra.cif 81 | cifs/periodic_table/Rb.cif 82 | cifs/periodic_table/Re.cif 83 | cifs/periodic_table/Rh.cif 84 | cifs/periodic_table/Ru.cif 85 | cifs/periodic_table/S.cif 86 | cifs/periodic_table/Sb.cif 87 | cifs/periodic_table/Sc.cif 88 | cifs/periodic_table/Se.cif 89 | cifs/periodic_table/Si.cif 90 | cifs/periodic_table/Sm.cif 91 | cifs/periodic_table/Sn-alpha.cif 92 | cifs/periodic_table/Sn-beta.cif 93 | cifs/periodic_table/Sr.cif 94 | cifs/periodic_table/Ta.cif 95 | cifs/periodic_table/Tb.cif 96 | cifs/periodic_table/Tc.cif 97 | cifs/periodic_table/Tc2.cif 98 | cifs/periodic_table/Te.cif 99 | cifs/periodic_table/Th.cif 100 | cifs/periodic_table/Ti.cif 101 | cifs/periodic_table/Tl.cif 102 | cifs/periodic_table/Tm.cif 103 | cifs/periodic_table/U.cif 104 | cifs/periodic_table/V.cif 105 | cifs/periodic_table/W.cif 106 | cifs/periodic_table/Y.cif 107 | cifs/periodic_table/Yb.cif 108 | cifs/periodic_table/Zn.cif 109 | cifs/periodic_table/Zr.cif 110 | cifs/periodic_table/diamond.cif 111 | -------------------------------------------------------------------------------- /cifs/LSMO.cif: -------------------------------------------------------------------------------- 1 | #(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved. 2 | data_56630-ICSD 3 | _database_code_ICSD 56630 4 | _audit_creation_date 2003-04-01 5 | _chemical_name_systematic 'Lanthanum strontium manganese oxide (0.7/0.3/1/3)' 6 | _chemical_formula_structural '(La0.7 Sr0.3) (Mn O3)' 7 | _chemical_formula_sum 'La0.7 Mn1 O3 Sr0.3' 8 | _chemical_name_structure_type NdAlO3 9 | _exptl_crystal_density_diffrn 6.43 10 | _cell_measurement_temperature 300. 11 | _cell_measurement_pressure 101.325 12 | #Default value included by FIZ Karlsruhe 13 | _publ_section_title 14 | 15 | ; 16 | Structural effects on the magnetic and transport properties of perovskite A1-x 17 | A'x Mn O3 (x=0.25; 0.30) 18 | ; 19 | loop_ 20 | _citation_id 21 | _citation_journal_full 22 | _citation_year 23 | _citation_journal_volume 24 | _citation_page_first 25 | _citation_page_last 26 | _citation_journal_id_ASTM 27 | primary 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)' 1997 56 8265 28 | 8276 PRBMDO 29 | loop_ 30 | _publ_author_name 31 | 'Radaelli, P.G.' 32 | 'Iannone, G.' 33 | 'Marezio, M.' 34 | 'Hwang, H.Y.' 35 | 'Cheong, S.-W.' 36 | 'Jorgensen, J.D.' 37 | 'Argyriou, D.N.' 38 | _cell_length_a 5.5060(1) 39 | _cell_length_b 5.506 40 | _cell_length_c 13.3564(3) 41 | _cell_angle_alpha 90. 42 | _cell_angle_beta 90. 43 | _cell_angle_gamma 120. 44 | _cell_volume 350.67 45 | _cell_formula_units_Z 6 46 | _symmetry_space_group_name_H-M 'R -3 c H' 47 | _symmetry_Int_Tables_number 167 48 | _refine_ls_R_factor_all 0.0578 49 | loop_ 50 | _symmetry_equiv_pos_site_id 51 | _symmetry_equiv_pos_as_xyz 52 | 1 'x-y, -y, -z+1/2' 53 | 2 '-x, -x+y, -z+1/2' 54 | 3 'y, x, -z+1/2' 55 | 4 'x-y, x, -z' 56 | 5 'y, -x+y, -z' 57 | 6 '-x, -y, -z' 58 | 7 '-x+y, y, z+1/2' 59 | 8 'x, x-y, z+1/2' 60 | 9 '-y, -x, z+1/2' 61 | 10 '-x+y, -x, z' 62 | 11 '-y, x-y, z' 63 | 12 'x, y, z' 64 | 13 'x-y+2/3, -y+1/3, -z+5/6' 65 | 14 '-x+2/3, -x+y+1/3, -z+5/6' 66 | 15 'y+2/3, x+1/3, -z+5/6' 67 | 16 'x-y+2/3, x+1/3, -z+1/3' 68 | 17 'y+2/3, -x+y+1/3, -z+1/3' 69 | 18 '-x+2/3, -y+1/3, -z+1/3' 70 | 19 '-x+y+2/3, y+1/3, z+5/6' 71 | 20 'x+2/3, x-y+1/3, z+5/6' 72 | 21 '-y+2/3, -x+1/3, z+5/6' 73 | 22 '-x+y+2/3, -x+1/3, z+1/3' 74 | 23 '-y+2/3, x-y+1/3, z+1/3' 75 | 24 'x+2/3, y+1/3, z+1/3' 76 | 25 'x-y+1/3, -y+2/3, -z+1/6' 77 | 26 '-x+1/3, -x+y+2/3, -z+1/6' 78 | 27 'y+1/3, x+2/3, -z+1/6' 79 | 28 'x-y+1/3, x+2/3, -z+2/3' 80 | 29 'y+1/3, -x+y+2/3, -z+2/3' 81 | 30 '-x+1/3, -y+2/3, -z+2/3' 82 | 31 '-x+y+1/3, y+2/3, z+1/6' 83 | 32 'x+1/3, x-y+2/3, z+1/6' 84 | 33 '-y+1/3, -x+2/3, z+1/6' 85 | 34 '-x+y+1/3, -x+2/3, z+2/3' 86 | 35 '-y+1/3, x-y+2/3, z+2/3' 87 | 36 'x+1/3, y+2/3, z+2/3' 88 | loop_ 89 | _atom_type_symbol 90 | _atom_type_oxidation_number 91 | Mn3+ 3.3 92 | La3+ 3 93 | Sr2+ 2 94 | O2- -2 95 | loop_ 96 | _atom_site_label 97 | _atom_site_type_symbol 98 | _atom_site_symmetry_multiplicity 99 | _atom_site_Wyckoff_symbol 100 | _atom_site_fract_x 101 | _atom_site_fract_y 102 | _atom_site_fract_z 103 | _atom_site_B_iso_or_equiv 104 | _atom_site_occupancy 105 | _atom_site_attached_hydrogens 106 | Mn1 Mn3+ 6 b 0 0 0 0.0037(5) 1. 0 107 | La1 La3+ 6 a 0 0 0.25 0.0072(3) 0.7 0 108 | Sr1 Sr2+ 6 a 0 0 0.25 0.0072(3) 0.3 0 109 | O1 O2- 18 e 0.4577(1) 0 0.25 . 1. 0 110 | loop_ 111 | _atom_site_aniso_label 112 | _atom_site_aniso_type_symbol 113 | _atom_site_aniso_U_11 114 | _atom_site_aniso_U_22 115 | _atom_site_aniso_U_33 116 | _atom_site_aniso_U_12 117 | _atom_site_aniso_U_13 118 | _atom_site_aniso_U_23 119 | O1 O2- 0.0100(3) 0.0086(5) 0.0138(4) 0.0043(2) -0.0020(2) 0.0040(4) 120 | #End of data_56630-ICSD 121 | -------------------------------------------------------------------------------- /cifs/periodic_table/Ra.cif: -------------------------------------------------------------------------------- 1 | data_Ra 2 | loop_ 3 | _publ_author_name 4 | 'F. Weigel' 5 | 'A. Trinkl' 6 | _publ_section_title 7 | ; 8 | Zur Kristallchemie des Radiums, III. Darstellung, 9 | Kristallstruktur und Atomradius des metallischen Radiums. 10 | ; 11 | _chemical_formula_structural 'Ra' 12 | _chemical_formula_sum 'Ra' 13 | _chemical_name_systematic 'Radium' 14 | _space_group_IT_number 229 15 | _symmetry_Int_Tables_number 229 16 | _symmetry_space_group_name_Hall '-I 4 2 3' 17 | _symmetry_space_group_name_H-M 'I m -3 m' 18 | _cell_angle_alpha 90. 19 | _cell_angle_beta 90. 20 | _cell_angle_gamma 90. 21 | _cell_formula_units_Z 2 22 | _cell_length_a 5.148 23 | _cell_length_b 5.148 24 | _cell_length_c 5.148 25 | _cell_volume 136.432 26 | loop_ 27 | _journal_name_full 28 | _journal_volume 29 | _journal_page_first 30 | _journal_page_last 31 | _journal_year 32 | 'Radiochimica Acta' 10 78 82 1968 33 | loop_ 34 | _symmetry_equiv_pos_as_xyz 35 | 'x, y, z' 36 | '-y, x, z' 37 | '-x, -y, z' 38 | 'y, -x, z' 39 | 'x, -z, y' 40 | 'x, -y, -z' 41 | 'x, z, -y' 42 | 'z, y, -x' 43 | '-x, y, -z' 44 | '-z, y, x' 45 | 'z, x, y' 46 | 'y, z, x' 47 | '-y, -z, x' 48 | 'z, -x, -y' 49 | '-y, z, -x' 50 | '-z, -x, y' 51 | '-z, x, -y' 52 | 'y, -z, -x' 53 | 'y, x, -z' 54 | '-y, -x, -z' 55 | '-x, z, y' 56 | '-x, -z, -y' 57 | 'z, -y, x' 58 | '-z, -y, -x' 59 | '-x, -y, -z' 60 | 'y, -x, -z' 61 | 'x, y, -z' 62 | '-y, x, -z' 63 | '-x, z, -y' 64 | '-x, y, z' 65 | '-x, -z, y' 66 | '-z, -y, x' 67 | 'x, -y, z' 68 | 'z, -y, -x' 69 | '-z, -x, -y' 70 | '-y, -z, -x' 71 | 'y, z, -x' 72 | '-z, x, y' 73 | 'y, -z, x' 74 | 'z, x, -y' 75 | 'z, -x, y' 76 | '-y, z, x' 77 | '-y, -x, z' 78 | 'y, x, z' 79 | 'x, -z, -y' 80 | 'x, z, y' 81 | '-z, y, -x' 82 | 'z, y, x' 83 | 'x+1/2, y+1/2, z+1/2' 84 | '-y+1/2, x+1/2, z+1/2' 85 | '-x+1/2, -y+1/2, z+1/2' 86 | 'y+1/2, -x+1/2, z+1/2' 87 | 'x+1/2, -z+1/2, y+1/2' 88 | 'x+1/2, -y+1/2, -z+1/2' 89 | 'x+1/2, z+1/2, -y+1/2' 90 | 'z+1/2, y+1/2, -x+1/2' 91 | '-x+1/2, y+1/2, -z+1/2' 92 | '-z+1/2, y+1/2, x+1/2' 93 | 'z+1/2, x+1/2, y+1/2' 94 | 'y+1/2, z+1/2, x+1/2' 95 | '-y+1/2, -z+1/2, x+1/2' 96 | 'z+1/2, -x+1/2, -y+1/2' 97 | '-y+1/2, z+1/2, -x+1/2' 98 | '-z+1/2, -x+1/2, y+1/2' 99 | '-z+1/2, x+1/2, -y+1/2' 100 | 'y+1/2, -z+1/2, -x+1/2' 101 | 'y+1/2, x+1/2, -z+1/2' 102 | '-y+1/2, -x+1/2, -z+1/2' 103 | '-x+1/2, z+1/2, y+1/2' 104 | '-x+1/2, -z+1/2, -y+1/2' 105 | 'z+1/2, -y+1/2, x+1/2' 106 | '-z+1/2, -y+1/2, -x+1/2' 107 | '-x+1/2, -y+1/2, -z+1/2' 108 | 'y+1/2, -x+1/2, -z+1/2' 109 | 'x+1/2, y+1/2, -z+1/2' 110 | '-y+1/2, x+1/2, -z+1/2' 111 | '-x+1/2, z+1/2, -y+1/2' 112 | '-x+1/2, y+1/2, z+1/2' 113 | '-x+1/2, -z+1/2, y+1/2' 114 | '-z+1/2, -y+1/2, x+1/2' 115 | 'x+1/2, -y+1/2, z+1/2' 116 | 'z+1/2, -y+1/2, -x+1/2' 117 | '-z+1/2, -x+1/2, -y+1/2' 118 | '-y+1/2, -z+1/2, -x+1/2' 119 | 'y+1/2, z+1/2, -x+1/2' 120 | '-z+1/2, x+1/2, y+1/2' 121 | 'y+1/2, -z+1/2, x+1/2' 122 | 'z+1/2, x+1/2, -y+1/2' 123 | 'z+1/2, -x+1/2, y+1/2' 124 | '-y+1/2, z+1/2, x+1/2' 125 | '-y+1/2, -x+1/2, z+1/2' 126 | 'y+1/2, x+1/2, z+1/2' 127 | 'x+1/2, -z+1/2, -y+1/2' 128 | 'x+1/2, z+1/2, y+1/2' 129 | '-z+1/2, y+1/2, -x+1/2' 130 | 'z+1/2, y+1/2, x+1/2' 131 | loop_ 132 | _atom_site_label 133 | _atom_site_type_symbol 134 | _atom_site_symmetry_multiplicity 135 | _atom_site_Wyckoff_symbol 136 | _atom_site_fract_x 137 | _atom_site_fract_y 138 | _atom_site_fract_z 139 | _atom_site_occupancy 140 | _atom_site_attached_hydrogens 141 | Ra Ra 2 a 0 0 0 1 0 142 | -------------------------------------------------------------------------------- /cifs/periodic_table/In.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ 3 | #$Revision: 32112 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/04/2100456.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided by IUCr Journals, http://journals.iucr.org/. 10 | # 11 | # The file may be used within the scientific community so long as 12 | # proper attribution is given to the journal article from which the 13 | # data were obtained. 14 | # 15 | data_2100456 16 | loop_ 17 | _publ_author_name 18 | 'E. G. Moshopoulou' 19 | 'R. M. Ibberson' 20 | 'J. L. Sarrao' 21 | 'J. D. Thompson' 22 | 'Z. Fisk' 23 | _publ_section_title 24 | ; 25 | Structure of Ce~2~RhIn~8~: an example of complementary use of 26 | high-resolution neutron powder diffraction and reciprocal-space 27 | mapping to study complex materials 28 | ; 29 | _journal_issue 2 30 | _journal_name_full 'Acta Crystallographica Section B' 31 | _journal_page_first 173 32 | _journal_page_last 189 33 | _journal_volume 62 34 | _journal_year 2006 35 | _chemical_formula_sum In 36 | _chemical_formula_weight 114.82 37 | _chemical_name_systematic ' ?' 38 | _space_group_IT_number 139 39 | _symmetry_cell_setting tetragonal 40 | _symmetry_space_group_name_Hall '-I 4 2' 41 | _symmetry_space_group_name_H-M 'I 4/m m m' 42 | _cell_angle_alpha 90.0 43 | _cell_angle_beta 90.0 44 | _cell_angle_gamma 90.0 45 | _cell_formula_units_Z 2 46 | _cell_length_a 3.25094(17) 47 | _cell_length_b 3.25094 48 | _cell_length_c 4.9474(5) 49 | _cell_volume 52.287(6) 50 | _pd_block_id 51 | 2005-01-09T08:34|CE2RHIN8_RT_HRP23988_phase4|Moshopoulou|| 52 | _pd_phase_name In 53 | _[local]_cod_data_source_file ws5027.cif 54 | _[local]_cod_data_source_block CE2RHIN8_RT_HRP23988_phase_4 55 | _cod_original_cell_volume 52.2870(3) 56 | _cod_database_code 2100456 57 | loop_ 58 | _symmetry_equiv_pos_site_id 59 | _symmetry_equiv_pos_as_xyz 60 | 1 +x,+y,+z 61 | 2 -y,+x,+z 62 | 3 -x,-y,+z 63 | 4 +y,-x,+z 64 | 5 -x,+y,+z 65 | 6 -y,-x,+z 66 | 7 +x,-y,+z 67 | 8 +y,+x,+z 68 | -1 -x,-y,-z 69 | -2 +y,-x,-z 70 | -3 +x,+y,-z 71 | -4 -y,+x,-z 72 | -5 +x,-y,-z 73 | -6 +y,+x,-z 74 | -7 -x,+y,-z 75 | -8 -y,-x,-z 76 | 101 +x+1/2,+y+1/2,+z+1/2 77 | 102 -y+1/2,+x+1/2,+z+1/2 78 | 103 -x+1/2,-y+1/2,+z+1/2 79 | 104 +y+1/2,-x+1/2,+z+1/2 80 | 105 -x+1/2,+y+1/2,+z+1/2 81 | 106 -y+1/2,-x+1/2,+z+1/2 82 | 107 +x+1/2,-y+1/2,+z+1/2 83 | 108 +y+1/2,+x+1/2,+z+1/2 84 | -101 -x+1/2,-y+1/2,-z+1/2 85 | -102 +y+1/2,-x+1/2,-z+1/2 86 | -103 +x+1/2,+y+1/2,-z+1/2 87 | -104 -y+1/2,+x+1/2,-z+1/2 88 | -105 +x+1/2,-y+1/2,-z+1/2 89 | -106 +y+1/2,+x+1/2,-z+1/2 90 | -107 -x+1/2,+y+1/2,-z+1/2 91 | -108 -y+1/2,-x+1/2,-z+1/2 92 | loop_ 93 | _atom_site_type_symbol 94 | _atom_site_label 95 | _atom_site_fract_x 96 | _atom_site_fract_y 97 | _atom_site_fract_z 98 | _atom_site_occupancy 99 | _atom_site_thermal_displace_type 100 | _atom_site_U_iso_or_equiv 101 | _atom_site_symmetry_multiplicity 102 | IN IN1 0.0 0.0 0.0 1.0 Uiso 0.063(8) 2 103 | loop_ 104 | _atom_type_symbol 105 | _atom_type_number_in_cell 106 | IN 2.0 107 | loop_ 108 | _pd_block_diffractogram_id 109 | 2005-01-09T08:34|CE2RHIN8_RT_HRP23988_H_01|Moshopoulou|HRPD 110 | -------------------------------------------------------------------------------- /cifs/periodic_table/V.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008557.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008557 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Body centered cubic, bcc, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum V 31 | _chemical_name_mineral Vanadium 32 | _space_group_IT_number 229 33 | _symmetry_space_group_name_Hall '-I 4 2 3' 34 | _symmetry_space_group_name_H-M 'I m -3 m' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 3.0240 39 | _cell_length_b 3.0240 40 | _cell_length_c 3.0240 41 | _cell_volume 27.653 42 | _exptl_crystal_density_diffrn 6.118 43 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 44 | _cod_database_code 9008557 45 | _amcsd_database_code AMCSD#0010888 46 | loop_ 47 | _symmetry_equiv_pos_as_xyz 48 | x,y,z 49 | 1/2+x,1/2+y,1/2+z 50 | z,-x,y 51 | 1/2+z,1/2-x,1/2+y 52 | -y,z,-x 53 | 1/2-y,1/2+z,1/2-x 54 | x,-y,z 55 | 1/2+x,1/2-y,1/2+z 56 | -z,x,-y 57 | 1/2-z,1/2+x,1/2-y 58 | y,-z,x 59 | 1/2+y,1/2-z,1/2+x 60 | -x,y,-z 61 | 1/2-x,1/2+y,1/2-z 62 | x,-z,-y 63 | 1/2+x,1/2-z,1/2-y 64 | -z,y,x 65 | 1/2-z,1/2+y,1/2+x 66 | y,-x,-z 67 | 1/2+y,1/2-x,1/2-z 68 | -x,z,y 69 | 1/2-x,1/2+z,1/2+y 70 | z,-y,-x 71 | 1/2+z,1/2-y,1/2-x 72 | -y,x,z 73 | 1/2-y,1/2+x,1/2+z 74 | x,z,y 75 | 1/2+x,1/2+z,1/2+y 76 | -z,-y,-x 77 | 1/2-z,1/2-y,1/2-x 78 | y,x,z 79 | 1/2+y,1/2+x,1/2+z 80 | -x,-z,-y 81 | 1/2-x,1/2-z,1/2-y 82 | z,y,x 83 | 1/2+z,1/2+y,1/2+x 84 | -y,-x,-z 85 | 1/2-y,1/2-x,1/2-z 86 | z,x,-y 87 | 1/2+z,1/2+x,1/2-y 88 | -y,-z,x 89 | 1/2-y,1/2-z,1/2+x 90 | x,y,-z 91 | 1/2+x,1/2+y,1/2-z 92 | -z,-x,y 93 | 1/2-z,1/2-x,1/2+y 94 | y,z,-x 95 | 1/2+y,1/2+z,1/2-x 96 | -x,-y,z 97 | 1/2-x,1/2-y,1/2+z 98 | -z,x,y 99 | 1/2-z,1/2+x,1/2+y 100 | y,-z,-x 101 | 1/2+y,1/2-z,1/2-x 102 | -x,y,z 103 | 1/2-x,1/2+y,1/2+z 104 | z,-x,-y 105 | 1/2+z,1/2-x,1/2-y 106 | -y,z,x 107 | 1/2-y,1/2+z,1/2+x 108 | x,-y,-z 109 | 1/2+x,1/2-y,1/2-z 110 | -x,z,-y 111 | 1/2-x,1/2+z,1/2-y 112 | z,-y,x 113 | 1/2+z,1/2-y,1/2+x 114 | -y,x,-z 115 | 1/2-y,1/2+x,1/2-z 116 | x,-z,y 117 | 1/2+x,1/2-z,1/2+y 118 | -z,y,-x 119 | 1/2-z,1/2+y,1/2-x 120 | y,-x,z 121 | 1/2+y,1/2-x,1/2+z 122 | -x,-z,y 123 | 1/2-x,1/2-z,1/2+y 124 | z,y,-x 125 | 1/2+z,1/2+y,1/2-x 126 | -y,-x,z 127 | 1/2-y,1/2-x,1/2+z 128 | x,z,-y 129 | 1/2+x,1/2+z,1/2-y 130 | -z,-y,x 131 | 1/2-z,1/2-y,1/2+x 132 | y,x,-z 133 | 1/2+y,1/2+x,1/2-z 134 | -z,-x,-y 135 | 1/2-z,1/2-x,1/2-y 136 | y,z,x 137 | 1/2+y,1/2+z,1/2+x 138 | -x,-y,-z 139 | 1/2-x,1/2-y,1/2-z 140 | z,x,y 141 | 1/2+z,1/2+x,1/2+y 142 | -y,-z,-x 143 | 1/2-y,1/2-z,1/2-x 144 | loop_ 145 | _atom_site_label 146 | _atom_site_fract_x 147 | _atom_site_fract_y 148 | _atom_site_fract_z 149 | V 0.00000 0.00000 0.00000 150 | -------------------------------------------------------------------------------- /cifs/periodic_table/Cr.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008531.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008531 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Body centered cubic, bcc, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Cr 31 | _chemical_name_mineral Chromium 32 | _space_group_IT_number 229 33 | _symmetry_space_group_name_Hall '-I 4 2 3' 34 | _symmetry_space_group_name_H-M 'I m -3 m' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 2.8839 39 | _cell_length_b 2.8839 40 | _cell_length_c 2.8839 41 | _cell_volume 23.985 42 | _exptl_crystal_density_diffrn 7.200 43 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 44 | _cod_database_code 9008531 45 | _amcsd_database_code AMCSD#0010862 46 | loop_ 47 | _symmetry_equiv_pos_as_xyz 48 | x,y,z 49 | 1/2+x,1/2+y,1/2+z 50 | z,-x,y 51 | 1/2+z,1/2-x,1/2+y 52 | -y,z,-x 53 | 1/2-y,1/2+z,1/2-x 54 | x,-y,z 55 | 1/2+x,1/2-y,1/2+z 56 | -z,x,-y 57 | 1/2-z,1/2+x,1/2-y 58 | y,-z,x 59 | 1/2+y,1/2-z,1/2+x 60 | -x,y,-z 61 | 1/2-x,1/2+y,1/2-z 62 | x,-z,-y 63 | 1/2+x,1/2-z,1/2-y 64 | -z,y,x 65 | 1/2-z,1/2+y,1/2+x 66 | y,-x,-z 67 | 1/2+y,1/2-x,1/2-z 68 | -x,z,y 69 | 1/2-x,1/2+z,1/2+y 70 | z,-y,-x 71 | 1/2+z,1/2-y,1/2-x 72 | -y,x,z 73 | 1/2-y,1/2+x,1/2+z 74 | x,z,y 75 | 1/2+x,1/2+z,1/2+y 76 | -z,-y,-x 77 | 1/2-z,1/2-y,1/2-x 78 | y,x,z 79 | 1/2+y,1/2+x,1/2+z 80 | -x,-z,-y 81 | 1/2-x,1/2-z,1/2-y 82 | z,y,x 83 | 1/2+z,1/2+y,1/2+x 84 | -y,-x,-z 85 | 1/2-y,1/2-x,1/2-z 86 | z,x,-y 87 | 1/2+z,1/2+x,1/2-y 88 | -y,-z,x 89 | 1/2-y,1/2-z,1/2+x 90 | x,y,-z 91 | 1/2+x,1/2+y,1/2-z 92 | -z,-x,y 93 | 1/2-z,1/2-x,1/2+y 94 | y,z,-x 95 | 1/2+y,1/2+z,1/2-x 96 | -x,-y,z 97 | 1/2-x,1/2-y,1/2+z 98 | -z,x,y 99 | 1/2-z,1/2+x,1/2+y 100 | y,-z,-x 101 | 1/2+y,1/2-z,1/2-x 102 | -x,y,z 103 | 1/2-x,1/2+y,1/2+z 104 | z,-x,-y 105 | 1/2+z,1/2-x,1/2-y 106 | -y,z,x 107 | 1/2-y,1/2+z,1/2+x 108 | x,-y,-z 109 | 1/2+x,1/2-y,1/2-z 110 | -x,z,-y 111 | 1/2-x,1/2+z,1/2-y 112 | z,-y,x 113 | 1/2+z,1/2-y,1/2+x 114 | -y,x,-z 115 | 1/2-y,1/2+x,1/2-z 116 | x,-z,y 117 | 1/2+x,1/2-z,1/2+y 118 | -z,y,-x 119 | 1/2-z,1/2+y,1/2-x 120 | y,-x,z 121 | 1/2+y,1/2-x,1/2+z 122 | -x,-z,y 123 | 1/2-x,1/2-z,1/2+y 124 | z,y,-x 125 | 1/2+z,1/2+y,1/2-x 126 | -y,-x,z 127 | 1/2-y,1/2-x,1/2+z 128 | x,z,-y 129 | 1/2+x,1/2+z,1/2-y 130 | -z,-y,x 131 | 1/2-z,1/2-y,1/2+x 132 | y,x,-z 133 | 1/2+y,1/2+x,1/2-z 134 | -z,-x,-y 135 | 1/2-z,1/2-x,1/2-y 136 | y,z,x 137 | 1/2+y,1/2+z,1/2+x 138 | -x,-y,-z 139 | 1/2-x,1/2-y,1/2-z 140 | z,x,y 141 | 1/2+z,1/2+x,1/2+y 142 | -y,-z,-x 143 | 1/2-y,1/2-z,1/2-x 144 | loop_ 145 | _atom_site_label 146 | _atom_site_fract_x 147 | _atom_site_fract_y 148 | _atom_site_fract_z 149 | Cr 0.00000 0.00000 0.00000 150 | -------------------------------------------------------------------------------- /cifs/periodic_table/Nb.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008546.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008546 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Body centered cubic, bcc, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Nb 31 | _chemical_name_mineral Niobium 32 | _space_group_IT_number 229 33 | _symmetry_space_group_name_Hall '-I 4 2 3' 34 | _symmetry_space_group_name_H-M 'I m -3 m' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 3.3004 39 | _cell_length_b 3.3004 40 | _cell_length_c 3.3004 41 | _cell_volume 35.950 42 | _exptl_crystal_density_diffrn 8.583 43 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 44 | _cod_database_code 9008546 45 | _amcsd_database_code AMCSD#0010877 46 | loop_ 47 | _symmetry_equiv_pos_as_xyz 48 | x,y,z 49 | 1/2+x,1/2+y,1/2+z 50 | z,-x,y 51 | 1/2+z,1/2-x,1/2+y 52 | -y,z,-x 53 | 1/2-y,1/2+z,1/2-x 54 | x,-y,z 55 | 1/2+x,1/2-y,1/2+z 56 | -z,x,-y 57 | 1/2-z,1/2+x,1/2-y 58 | y,-z,x 59 | 1/2+y,1/2-z,1/2+x 60 | -x,y,-z 61 | 1/2-x,1/2+y,1/2-z 62 | x,-z,-y 63 | 1/2+x,1/2-z,1/2-y 64 | -z,y,x 65 | 1/2-z,1/2+y,1/2+x 66 | y,-x,-z 67 | 1/2+y,1/2-x,1/2-z 68 | -x,z,y 69 | 1/2-x,1/2+z,1/2+y 70 | z,-y,-x 71 | 1/2+z,1/2-y,1/2-x 72 | -y,x,z 73 | 1/2-y,1/2+x,1/2+z 74 | x,z,y 75 | 1/2+x,1/2+z,1/2+y 76 | -z,-y,-x 77 | 1/2-z,1/2-y,1/2-x 78 | y,x,z 79 | 1/2+y,1/2+x,1/2+z 80 | -x,-z,-y 81 | 1/2-x,1/2-z,1/2-y 82 | z,y,x 83 | 1/2+z,1/2+y,1/2+x 84 | -y,-x,-z 85 | 1/2-y,1/2-x,1/2-z 86 | z,x,-y 87 | 1/2+z,1/2+x,1/2-y 88 | -y,-z,x 89 | 1/2-y,1/2-z,1/2+x 90 | x,y,-z 91 | 1/2+x,1/2+y,1/2-z 92 | -z,-x,y 93 | 1/2-z,1/2-x,1/2+y 94 | y,z,-x 95 | 1/2+y,1/2+z,1/2-x 96 | -x,-y,z 97 | 1/2-x,1/2-y,1/2+z 98 | -z,x,y 99 | 1/2-z,1/2+x,1/2+y 100 | y,-z,-x 101 | 1/2+y,1/2-z,1/2-x 102 | -x,y,z 103 | 1/2-x,1/2+y,1/2+z 104 | z,-x,-y 105 | 1/2+z,1/2-x,1/2-y 106 | -y,z,x 107 | 1/2-y,1/2+z,1/2+x 108 | x,-y,-z 109 | 1/2+x,1/2-y,1/2-z 110 | -x,z,-y 111 | 1/2-x,1/2+z,1/2-y 112 | z,-y,x 113 | 1/2+z,1/2-y,1/2+x 114 | -y,x,-z 115 | 1/2-y,1/2+x,1/2-z 116 | x,-z,y 117 | 1/2+x,1/2-z,1/2+y 118 | -z,y,-x 119 | 1/2-z,1/2+y,1/2-x 120 | y,-x,z 121 | 1/2+y,1/2-x,1/2+z 122 | -x,-z,y 123 | 1/2-x,1/2-z,1/2+y 124 | z,y,-x 125 | 1/2+z,1/2+y,1/2-x 126 | -y,-x,z 127 | 1/2-y,1/2-x,1/2+z 128 | x,z,-y 129 | 1/2+x,1/2+z,1/2-y 130 | -z,-y,x 131 | 1/2-z,1/2-y,1/2+x 132 | y,x,-z 133 | 1/2+y,1/2+x,1/2-z 134 | -z,-x,-y 135 | 1/2-z,1/2-x,1/2-y 136 | y,z,x 137 | 1/2+y,1/2+z,1/2+x 138 | -x,-y,-z 139 | 1/2-x,1/2-y,1/2-z 140 | z,x,y 141 | 1/2+z,1/2+x,1/2+y 142 | -y,-z,-x 143 | 1/2-y,1/2-z,1/2-x 144 | loop_ 145 | _atom_site_label 146 | _atom_site_fract_x 147 | _atom_site_fract_y 148 | _atom_site_fract_z 149 | Nb 0.00000 0.00000 0.00000 150 | -------------------------------------------------------------------------------- /cifs/periodic_table/Ta.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008552.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008552 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Body centered cubic, bcc, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Ta 31 | _chemical_name_mineral Tantalum 32 | _space_group_IT_number 229 33 | _symmetry_space_group_name_Hall '-I 4 2 3' 34 | _symmetry_space_group_name_H-M 'I m -3 m' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 3.3058 39 | _cell_length_b 3.3058 40 | _cell_length_c 3.3058 41 | _cell_volume 36.127 42 | _exptl_crystal_density_diffrn 16.634 43 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 44 | _cod_database_code 9008552 45 | _amcsd_database_code AMCSD#0010883 46 | loop_ 47 | _symmetry_equiv_pos_as_xyz 48 | x,y,z 49 | 1/2+x,1/2+y,1/2+z 50 | z,-x,y 51 | 1/2+z,1/2-x,1/2+y 52 | -y,z,-x 53 | 1/2-y,1/2+z,1/2-x 54 | x,-y,z 55 | 1/2+x,1/2-y,1/2+z 56 | -z,x,-y 57 | 1/2-z,1/2+x,1/2-y 58 | y,-z,x 59 | 1/2+y,1/2-z,1/2+x 60 | -x,y,-z 61 | 1/2-x,1/2+y,1/2-z 62 | x,-z,-y 63 | 1/2+x,1/2-z,1/2-y 64 | -z,y,x 65 | 1/2-z,1/2+y,1/2+x 66 | y,-x,-z 67 | 1/2+y,1/2-x,1/2-z 68 | -x,z,y 69 | 1/2-x,1/2+z,1/2+y 70 | z,-y,-x 71 | 1/2+z,1/2-y,1/2-x 72 | -y,x,z 73 | 1/2-y,1/2+x,1/2+z 74 | x,z,y 75 | 1/2+x,1/2+z,1/2+y 76 | -z,-y,-x 77 | 1/2-z,1/2-y,1/2-x 78 | y,x,z 79 | 1/2+y,1/2+x,1/2+z 80 | -x,-z,-y 81 | 1/2-x,1/2-z,1/2-y 82 | z,y,x 83 | 1/2+z,1/2+y,1/2+x 84 | -y,-x,-z 85 | 1/2-y,1/2-x,1/2-z 86 | z,x,-y 87 | 1/2+z,1/2+x,1/2-y 88 | -y,-z,x 89 | 1/2-y,1/2-z,1/2+x 90 | x,y,-z 91 | 1/2+x,1/2+y,1/2-z 92 | -z,-x,y 93 | 1/2-z,1/2-x,1/2+y 94 | y,z,-x 95 | 1/2+y,1/2+z,1/2-x 96 | -x,-y,z 97 | 1/2-x,1/2-y,1/2+z 98 | -z,x,y 99 | 1/2-z,1/2+x,1/2+y 100 | y,-z,-x 101 | 1/2+y,1/2-z,1/2-x 102 | -x,y,z 103 | 1/2-x,1/2+y,1/2+z 104 | z,-x,-y 105 | 1/2+z,1/2-x,1/2-y 106 | -y,z,x 107 | 1/2-y,1/2+z,1/2+x 108 | x,-y,-z 109 | 1/2+x,1/2-y,1/2-z 110 | -x,z,-y 111 | 1/2-x,1/2+z,1/2-y 112 | z,-y,x 113 | 1/2+z,1/2-y,1/2+x 114 | -y,x,-z 115 | 1/2-y,1/2+x,1/2-z 116 | x,-z,y 117 | 1/2+x,1/2-z,1/2+y 118 | -z,y,-x 119 | 1/2-z,1/2+y,1/2-x 120 | y,-x,z 121 | 1/2+y,1/2-x,1/2+z 122 | -x,-z,y 123 | 1/2-x,1/2-z,1/2+y 124 | z,y,-x 125 | 1/2+z,1/2+y,1/2-x 126 | -y,-x,z 127 | 1/2-y,1/2-x,1/2+z 128 | x,z,-y 129 | 1/2+x,1/2+z,1/2-y 130 | -z,-y,x 131 | 1/2-z,1/2-y,1/2+x 132 | y,x,-z 133 | 1/2+y,1/2+x,1/2-z 134 | -z,-x,-y 135 | 1/2-z,1/2-x,1/2-y 136 | y,z,x 137 | 1/2+y,1/2+z,1/2+x 138 | -x,-y,-z 139 | 1/2-x,1/2-y,1/2-z 140 | z,x,y 141 | 1/2+z,1/2+x,1/2+y 142 | -y,-z,-x 143 | 1/2-y,1/2-z,1/2-x 144 | loop_ 145 | _atom_site_label 146 | _atom_site_fract_x 147 | _atom_site_fract_y 148 | _atom_site_fract_z 149 | Ta 0.00000 0.00000 0.00000 150 | -------------------------------------------------------------------------------- /cifs/periodic_table/W.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008558.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008558 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Body centered cubic, bcc, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum W 31 | _chemical_name_mineral Tungsten 32 | _space_group_IT_number 229 33 | _symmetry_space_group_name_Hall '-I 4 2 3' 34 | _symmetry_space_group_name_H-M 'I m -3 m' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 3.16469 39 | _cell_length_b 3.16469 40 | _cell_length_c 3.16469 41 | _cell_volume 31.695 42 | _exptl_crystal_density_diffrn 19.264 43 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 44 | _cod_database_code 9008558 45 | _amcsd_database_code AMCSD#0010889 46 | loop_ 47 | _symmetry_equiv_pos_as_xyz 48 | x,y,z 49 | 1/2+x,1/2+y,1/2+z 50 | z,-x,y 51 | 1/2+z,1/2-x,1/2+y 52 | -y,z,-x 53 | 1/2-y,1/2+z,1/2-x 54 | x,-y,z 55 | 1/2+x,1/2-y,1/2+z 56 | -z,x,-y 57 | 1/2-z,1/2+x,1/2-y 58 | y,-z,x 59 | 1/2+y,1/2-z,1/2+x 60 | -x,y,-z 61 | 1/2-x,1/2+y,1/2-z 62 | x,-z,-y 63 | 1/2+x,1/2-z,1/2-y 64 | -z,y,x 65 | 1/2-z,1/2+y,1/2+x 66 | y,-x,-z 67 | 1/2+y,1/2-x,1/2-z 68 | -x,z,y 69 | 1/2-x,1/2+z,1/2+y 70 | z,-y,-x 71 | 1/2+z,1/2-y,1/2-x 72 | -y,x,z 73 | 1/2-y,1/2+x,1/2+z 74 | x,z,y 75 | 1/2+x,1/2+z,1/2+y 76 | -z,-y,-x 77 | 1/2-z,1/2-y,1/2-x 78 | y,x,z 79 | 1/2+y,1/2+x,1/2+z 80 | -x,-z,-y 81 | 1/2-x,1/2-z,1/2-y 82 | z,y,x 83 | 1/2+z,1/2+y,1/2+x 84 | -y,-x,-z 85 | 1/2-y,1/2-x,1/2-z 86 | z,x,-y 87 | 1/2+z,1/2+x,1/2-y 88 | -y,-z,x 89 | 1/2-y,1/2-z,1/2+x 90 | x,y,-z 91 | 1/2+x,1/2+y,1/2-z 92 | -z,-x,y 93 | 1/2-z,1/2-x,1/2+y 94 | y,z,-x 95 | 1/2+y,1/2+z,1/2-x 96 | -x,-y,z 97 | 1/2-x,1/2-y,1/2+z 98 | -z,x,y 99 | 1/2-z,1/2+x,1/2+y 100 | y,-z,-x 101 | 1/2+y,1/2-z,1/2-x 102 | -x,y,z 103 | 1/2-x,1/2+y,1/2+z 104 | z,-x,-y 105 | 1/2+z,1/2-x,1/2-y 106 | -y,z,x 107 | 1/2-y,1/2+z,1/2+x 108 | x,-y,-z 109 | 1/2+x,1/2-y,1/2-z 110 | -x,z,-y 111 | 1/2-x,1/2+z,1/2-y 112 | z,-y,x 113 | 1/2+z,1/2-y,1/2+x 114 | -y,x,-z 115 | 1/2-y,1/2+x,1/2-z 116 | x,-z,y 117 | 1/2+x,1/2-z,1/2+y 118 | -z,y,-x 119 | 1/2-z,1/2+y,1/2-x 120 | y,-x,z 121 | 1/2+y,1/2-x,1/2+z 122 | -x,-z,y 123 | 1/2-x,1/2-z,1/2+y 124 | z,y,-x 125 | 1/2+z,1/2+y,1/2-x 126 | -y,-x,z 127 | 1/2-y,1/2-x,1/2+z 128 | x,z,-y 129 | 1/2+x,1/2+z,1/2-y 130 | -z,-y,x 131 | 1/2-z,1/2-y,1/2+x 132 | y,x,-z 133 | 1/2+y,1/2+x,1/2-z 134 | -z,-x,-y 135 | 1/2-z,1/2-x,1/2-y 136 | y,z,x 137 | 1/2+y,1/2+z,1/2+x 138 | -x,-y,-z 139 | 1/2-x,1/2-y,1/2-z 140 | z,x,y 141 | 1/2+z,1/2+x,1/2+y 142 | -y,-z,-x 143 | 1/2-y,1/2-z,1/2-x 144 | loop_ 145 | _atom_site_label 146 | _atom_site_fract_x 147 | _atom_site_fract_y 148 | _atom_site_fract_z 149 | W 0.00000 0.00000 0.00000 150 | -------------------------------------------------------------------------------- /cifs/periodic_table/Mo.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008543.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008543 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Body centered cubic, bcc, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Mo 31 | _chemical_name_mineral Molybdenum 32 | _space_group_IT_number 229 33 | _symmetry_space_group_name_Hall '-I 4 2 3' 34 | _symmetry_space_group_name_H-M 'I m -3 m' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 3.1473 39 | _cell_length_b 3.1473 40 | _cell_length_c 3.1473 41 | _cell_volume 31.176 42 | _exptl_crystal_density_diffrn 10.220 43 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 44 | _cod_database_code 9008543 45 | _amcsd_database_code AMCSD#0010874 46 | loop_ 47 | _symmetry_equiv_pos_as_xyz 48 | x,y,z 49 | 1/2+x,1/2+y,1/2+z 50 | z,-x,y 51 | 1/2+z,1/2-x,1/2+y 52 | -y,z,-x 53 | 1/2-y,1/2+z,1/2-x 54 | x,-y,z 55 | 1/2+x,1/2-y,1/2+z 56 | -z,x,-y 57 | 1/2-z,1/2+x,1/2-y 58 | y,-z,x 59 | 1/2+y,1/2-z,1/2+x 60 | -x,y,-z 61 | 1/2-x,1/2+y,1/2-z 62 | x,-z,-y 63 | 1/2+x,1/2-z,1/2-y 64 | -z,y,x 65 | 1/2-z,1/2+y,1/2+x 66 | y,-x,-z 67 | 1/2+y,1/2-x,1/2-z 68 | -x,z,y 69 | 1/2-x,1/2+z,1/2+y 70 | z,-y,-x 71 | 1/2+z,1/2-y,1/2-x 72 | -y,x,z 73 | 1/2-y,1/2+x,1/2+z 74 | x,z,y 75 | 1/2+x,1/2+z,1/2+y 76 | -z,-y,-x 77 | 1/2-z,1/2-y,1/2-x 78 | y,x,z 79 | 1/2+y,1/2+x,1/2+z 80 | -x,-z,-y 81 | 1/2-x,1/2-z,1/2-y 82 | z,y,x 83 | 1/2+z,1/2+y,1/2+x 84 | -y,-x,-z 85 | 1/2-y,1/2-x,1/2-z 86 | z,x,-y 87 | 1/2+z,1/2+x,1/2-y 88 | -y,-z,x 89 | 1/2-y,1/2-z,1/2+x 90 | x,y,-z 91 | 1/2+x,1/2+y,1/2-z 92 | -z,-x,y 93 | 1/2-z,1/2-x,1/2+y 94 | y,z,-x 95 | 1/2+y,1/2+z,1/2-x 96 | -x,-y,z 97 | 1/2-x,1/2-y,1/2+z 98 | -z,x,y 99 | 1/2-z,1/2+x,1/2+y 100 | y,-z,-x 101 | 1/2+y,1/2-z,1/2-x 102 | -x,y,z 103 | 1/2-x,1/2+y,1/2+z 104 | z,-x,-y 105 | 1/2+z,1/2-x,1/2-y 106 | -y,z,x 107 | 1/2-y,1/2+z,1/2+x 108 | x,-y,-z 109 | 1/2+x,1/2-y,1/2-z 110 | -x,z,-y 111 | 1/2-x,1/2+z,1/2-y 112 | z,-y,x 113 | 1/2+z,1/2-y,1/2+x 114 | -y,x,-z 115 | 1/2-y,1/2+x,1/2-z 116 | x,-z,y 117 | 1/2+x,1/2-z,1/2+y 118 | -z,y,-x 119 | 1/2-z,1/2+y,1/2-x 120 | y,-x,z 121 | 1/2+y,1/2-x,1/2+z 122 | -x,-z,y 123 | 1/2-x,1/2-z,1/2+y 124 | z,y,-x 125 | 1/2+z,1/2+y,1/2-x 126 | -y,-x,z 127 | 1/2-y,1/2-x,1/2+z 128 | x,z,-y 129 | 1/2+x,1/2+z,1/2-y 130 | -z,-y,x 131 | 1/2-z,1/2-y,1/2+x 132 | y,x,-z 133 | 1/2+y,1/2+x,1/2-z 134 | -z,-x,-y 135 | 1/2-z,1/2-x,1/2-y 136 | y,z,x 137 | 1/2+y,1/2+z,1/2+x 138 | -x,-y,-z 139 | 1/2-x,1/2-y,1/2-z 140 | z,x,y 141 | 1/2+z,1/2+x,1/2+y 142 | -y,-z,-x 143 | 1/2-y,1/2-z,1/2-x 144 | loop_ 145 | _atom_site_label 146 | _atom_site_fract_x 147 | _atom_site_fract_y 148 | _atom_site_fract_z 149 | Mo 0.00000 0.00000 0.00000 150 | -------------------------------------------------------------------------------- /cifs/periodic_table/Ba.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008528.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008528 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 5 K 24 | Body centered cubic, bcc, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Ba 32 | _chemical_name_mineral Barium 33 | _space_group_IT_number 229 34 | _symmetry_space_group_name_Hall '-I 4 2 3' 35 | _symmetry_space_group_name_H-M 'I m -3 m' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_length_a 5.000 40 | _cell_length_b 5.000 41 | _cell_length_c 5.000 42 | _cell_volume 125.000 43 | _diffrn_ambient_temperature 5 44 | _exptl_crystal_density_diffrn 3.649 45 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 46 | _cod_database_code 9008528 47 | _amcsd_database_code AMCSD#0010859 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | 1/2+x,1/2+y,1/2+z 52 | z,-x,y 53 | 1/2+z,1/2-x,1/2+y 54 | -y,z,-x 55 | 1/2-y,1/2+z,1/2-x 56 | x,-y,z 57 | 1/2+x,1/2-y,1/2+z 58 | -z,x,-y 59 | 1/2-z,1/2+x,1/2-y 60 | y,-z,x 61 | 1/2+y,1/2-z,1/2+x 62 | -x,y,-z 63 | 1/2-x,1/2+y,1/2-z 64 | x,-z,-y 65 | 1/2+x,1/2-z,1/2-y 66 | -z,y,x 67 | 1/2-z,1/2+y,1/2+x 68 | y,-x,-z 69 | 1/2+y,1/2-x,1/2-z 70 | -x,z,y 71 | 1/2-x,1/2+z,1/2+y 72 | z,-y,-x 73 | 1/2+z,1/2-y,1/2-x 74 | -y,x,z 75 | 1/2-y,1/2+x,1/2+z 76 | x,z,y 77 | 1/2+x,1/2+z,1/2+y 78 | -z,-y,-x 79 | 1/2-z,1/2-y,1/2-x 80 | y,x,z 81 | 1/2+y,1/2+x,1/2+z 82 | -x,-z,-y 83 | 1/2-x,1/2-z,1/2-y 84 | z,y,x 85 | 1/2+z,1/2+y,1/2+x 86 | -y,-x,-z 87 | 1/2-y,1/2-x,1/2-z 88 | z,x,-y 89 | 1/2+z,1/2+x,1/2-y 90 | -y,-z,x 91 | 1/2-y,1/2-z,1/2+x 92 | x,y,-z 93 | 1/2+x,1/2+y,1/2-z 94 | -z,-x,y 95 | 1/2-z,1/2-x,1/2+y 96 | y,z,-x 97 | 1/2+y,1/2+z,1/2-x 98 | -x,-y,z 99 | 1/2-x,1/2-y,1/2+z 100 | -z,x,y 101 | 1/2-z,1/2+x,1/2+y 102 | y,-z,-x 103 | 1/2+y,1/2-z,1/2-x 104 | -x,y,z 105 | 1/2-x,1/2+y,1/2+z 106 | z,-x,-y 107 | 1/2+z,1/2-x,1/2-y 108 | -y,z,x 109 | 1/2-y,1/2+z,1/2+x 110 | x,-y,-z 111 | 1/2+x,1/2-y,1/2-z 112 | -x,z,-y 113 | 1/2-x,1/2+z,1/2-y 114 | z,-y,x 115 | 1/2+z,1/2-y,1/2+x 116 | -y,x,-z 117 | 1/2-y,1/2+x,1/2-z 118 | x,-z,y 119 | 1/2+x,1/2-z,1/2+y 120 | -z,y,-x 121 | 1/2-z,1/2+y,1/2-x 122 | y,-x,z 123 | 1/2+y,1/2-x,1/2+z 124 | -x,-z,y 125 | 1/2-x,1/2-z,1/2+y 126 | z,y,-x 127 | 1/2+z,1/2+y,1/2-x 128 | -y,-x,z 129 | 1/2-y,1/2-x,1/2+z 130 | x,z,-y 131 | 1/2+x,1/2+z,1/2-y 132 | -z,-y,x 133 | 1/2-z,1/2-y,1/2+x 134 | y,x,-z 135 | 1/2+y,1/2+x,1/2-z 136 | -z,-x,-y 137 | 1/2-z,1/2-x,1/2-y 138 | y,z,x 139 | 1/2+y,1/2+z,1/2+x 140 | -x,-y,-z 141 | 1/2-x,1/2-y,1/2-z 142 | z,x,y 143 | 1/2+z,1/2+x,1/2+y 144 | -y,-z,-x 145 | 1/2-y,1/2-z,1/2-x 146 | loop_ 147 | _atom_site_label 148 | _atom_site_fract_x 149 | _atom_site_fract_y 150 | _atom_site_fract_z 151 | Ba 0.00000 0.00000 0.00000 152 | -------------------------------------------------------------------------------- /cifs/periodic_table/Cs.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008532.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008532 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 5 K 24 | Body centered cubic, bcc, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Cs 32 | _chemical_name_mineral Cesium 33 | _space_group_IT_number 229 34 | _symmetry_space_group_name_Hall '-I 4 2 3' 35 | _symmetry_space_group_name_H-M 'I m -3 m' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_length_a 6.045 40 | _cell_length_b 6.045 41 | _cell_length_c 6.045 42 | _cell_volume 220.897 43 | _diffrn_ambient_temperature 5 44 | _exptl_crystal_density_diffrn 1.998 45 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 46 | _cod_database_code 9008532 47 | _amcsd_database_code AMCSD#0010863 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | 1/2+x,1/2+y,1/2+z 52 | z,-x,y 53 | 1/2+z,1/2-x,1/2+y 54 | -y,z,-x 55 | 1/2-y,1/2+z,1/2-x 56 | x,-y,z 57 | 1/2+x,1/2-y,1/2+z 58 | -z,x,-y 59 | 1/2-z,1/2+x,1/2-y 60 | y,-z,x 61 | 1/2+y,1/2-z,1/2+x 62 | -x,y,-z 63 | 1/2-x,1/2+y,1/2-z 64 | x,-z,-y 65 | 1/2+x,1/2-z,1/2-y 66 | -z,y,x 67 | 1/2-z,1/2+y,1/2+x 68 | y,-x,-z 69 | 1/2+y,1/2-x,1/2-z 70 | -x,z,y 71 | 1/2-x,1/2+z,1/2+y 72 | z,-y,-x 73 | 1/2+z,1/2-y,1/2-x 74 | -y,x,z 75 | 1/2-y,1/2+x,1/2+z 76 | x,z,y 77 | 1/2+x,1/2+z,1/2+y 78 | -z,-y,-x 79 | 1/2-z,1/2-y,1/2-x 80 | y,x,z 81 | 1/2+y,1/2+x,1/2+z 82 | -x,-z,-y 83 | 1/2-x,1/2-z,1/2-y 84 | z,y,x 85 | 1/2+z,1/2+y,1/2+x 86 | -y,-x,-z 87 | 1/2-y,1/2-x,1/2-z 88 | z,x,-y 89 | 1/2+z,1/2+x,1/2-y 90 | -y,-z,x 91 | 1/2-y,1/2-z,1/2+x 92 | x,y,-z 93 | 1/2+x,1/2+y,1/2-z 94 | -z,-x,y 95 | 1/2-z,1/2-x,1/2+y 96 | y,z,-x 97 | 1/2+y,1/2+z,1/2-x 98 | -x,-y,z 99 | 1/2-x,1/2-y,1/2+z 100 | -z,x,y 101 | 1/2-z,1/2+x,1/2+y 102 | y,-z,-x 103 | 1/2+y,1/2-z,1/2-x 104 | -x,y,z 105 | 1/2-x,1/2+y,1/2+z 106 | z,-x,-y 107 | 1/2+z,1/2-x,1/2-y 108 | -y,z,x 109 | 1/2-y,1/2+z,1/2+x 110 | x,-y,-z 111 | 1/2+x,1/2-y,1/2-z 112 | -x,z,-y 113 | 1/2-x,1/2+z,1/2-y 114 | z,-y,x 115 | 1/2+z,1/2-y,1/2+x 116 | -y,x,-z 117 | 1/2-y,1/2+x,1/2-z 118 | x,-z,y 119 | 1/2+x,1/2-z,1/2+y 120 | -z,y,-x 121 | 1/2-z,1/2+y,1/2-x 122 | y,-x,z 123 | 1/2+y,1/2-x,1/2+z 124 | -x,-z,y 125 | 1/2-x,1/2-z,1/2+y 126 | z,y,-x 127 | 1/2+z,1/2+y,1/2-x 128 | -y,-x,z 129 | 1/2-y,1/2-x,1/2+z 130 | x,z,-y 131 | 1/2+x,1/2+z,1/2-y 132 | -z,-y,x 133 | 1/2-z,1/2-y,1/2+x 134 | y,x,-z 135 | 1/2+y,1/2+x,1/2-z 136 | -z,-x,-y 137 | 1/2-z,1/2-x,1/2-y 138 | y,z,x 139 | 1/2+y,1/2+z,1/2+x 140 | -x,-y,-z 141 | 1/2-x,1/2-y,1/2-z 142 | z,x,y 143 | 1/2+z,1/2+x,1/2+y 144 | -y,-z,-x 145 | 1/2-y,1/2-z,1/2-x 146 | loop_ 147 | _atom_site_label 148 | _atom_site_fract_x 149 | _atom_site_fract_y 150 | _atom_site_fract_z 151 | Cs 0.00000 0.00000 0.00000 152 | -------------------------------------------------------------------------------- /cifs/periodic_table/K.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008539.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008539 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 5 K 24 | Body centered cubic, bcc, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum K 32 | _chemical_name_mineral Potassium 33 | _space_group_IT_number 229 34 | _symmetry_space_group_name_Hall '-I 4 2 3' 35 | _symmetry_space_group_name_H-M 'I m -3 m' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_length_a 5.225 40 | _cell_length_b 5.225 41 | _cell_length_c 5.225 42 | _cell_volume 142.646 43 | _diffrn_ambient_temperature 5 44 | _exptl_crystal_density_diffrn 0.910 45 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 46 | _cod_database_code 9008539 47 | _amcsd_database_code AMCSD#0010870 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | 1/2+x,1/2+y,1/2+z 52 | z,-x,y 53 | 1/2+z,1/2-x,1/2+y 54 | -y,z,-x 55 | 1/2-y,1/2+z,1/2-x 56 | x,-y,z 57 | 1/2+x,1/2-y,1/2+z 58 | -z,x,-y 59 | 1/2-z,1/2+x,1/2-y 60 | y,-z,x 61 | 1/2+y,1/2-z,1/2+x 62 | -x,y,-z 63 | 1/2-x,1/2+y,1/2-z 64 | x,-z,-y 65 | 1/2+x,1/2-z,1/2-y 66 | -z,y,x 67 | 1/2-z,1/2+y,1/2+x 68 | y,-x,-z 69 | 1/2+y,1/2-x,1/2-z 70 | -x,z,y 71 | 1/2-x,1/2+z,1/2+y 72 | z,-y,-x 73 | 1/2+z,1/2-y,1/2-x 74 | -y,x,z 75 | 1/2-y,1/2+x,1/2+z 76 | x,z,y 77 | 1/2+x,1/2+z,1/2+y 78 | -z,-y,-x 79 | 1/2-z,1/2-y,1/2-x 80 | y,x,z 81 | 1/2+y,1/2+x,1/2+z 82 | -x,-z,-y 83 | 1/2-x,1/2-z,1/2-y 84 | z,y,x 85 | 1/2+z,1/2+y,1/2+x 86 | -y,-x,-z 87 | 1/2-y,1/2-x,1/2-z 88 | z,x,-y 89 | 1/2+z,1/2+x,1/2-y 90 | -y,-z,x 91 | 1/2-y,1/2-z,1/2+x 92 | x,y,-z 93 | 1/2+x,1/2+y,1/2-z 94 | -z,-x,y 95 | 1/2-z,1/2-x,1/2+y 96 | y,z,-x 97 | 1/2+y,1/2+z,1/2-x 98 | -x,-y,z 99 | 1/2-x,1/2-y,1/2+z 100 | -z,x,y 101 | 1/2-z,1/2+x,1/2+y 102 | y,-z,-x 103 | 1/2+y,1/2-z,1/2-x 104 | -x,y,z 105 | 1/2-x,1/2+y,1/2+z 106 | z,-x,-y 107 | 1/2+z,1/2-x,1/2-y 108 | -y,z,x 109 | 1/2-y,1/2+z,1/2+x 110 | x,-y,-z 111 | 1/2+x,1/2-y,1/2-z 112 | -x,z,-y 113 | 1/2-x,1/2+z,1/2-y 114 | z,-y,x 115 | 1/2+z,1/2-y,1/2+x 116 | -y,x,-z 117 | 1/2-y,1/2+x,1/2-z 118 | x,-z,y 119 | 1/2+x,1/2-z,1/2+y 120 | -z,y,-x 121 | 1/2-z,1/2+y,1/2-x 122 | y,-x,z 123 | 1/2+y,1/2-x,1/2+z 124 | -x,-z,y 125 | 1/2-x,1/2-z,1/2+y 126 | z,y,-x 127 | 1/2+z,1/2+y,1/2-x 128 | -y,-x,z 129 | 1/2-y,1/2-x,1/2+z 130 | x,z,-y 131 | 1/2+x,1/2+z,1/2-y 132 | -z,-y,x 133 | 1/2-z,1/2-y,1/2+x 134 | y,x,-z 135 | 1/2+y,1/2+x,1/2-z 136 | -z,-x,-y 137 | 1/2-z,1/2-x,1/2-y 138 | y,z,x 139 | 1/2+y,1/2+z,1/2+x 140 | -x,-y,-z 141 | 1/2-x,1/2-y,1/2-z 142 | z,x,y 143 | 1/2+z,1/2+x,1/2+y 144 | -y,-z,-x 145 | 1/2-y,1/2-z,1/2-x 146 | loop_ 147 | _atom_site_label 148 | _atom_site_fract_x 149 | _atom_site_fract_y 150 | _atom_site_fract_z 151 | K 0.00000 0.00000 0.00000 152 | -------------------------------------------------------------------------------- /cifs/periodic_table/Na.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008544.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008544 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 5 K 24 | Body centered cubic, bcc, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Na 32 | _chemical_name_mineral Sodium 33 | _space_group_IT_number 229 34 | _symmetry_space_group_name_Hall '-I 4 2 3' 35 | _symmetry_space_group_name_H-M 'I m -3 m' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_length_a 4.225 40 | _cell_length_b 4.225 41 | _cell_length_c 4.225 42 | _cell_volume 75.419 43 | _diffrn_ambient_temperature 5 44 | _exptl_crystal_density_diffrn 1.012 45 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 46 | _cod_database_code 9008544 47 | _amcsd_database_code AMCSD#0010875 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | 1/2+x,1/2+y,1/2+z 52 | z,-x,y 53 | 1/2+z,1/2-x,1/2+y 54 | -y,z,-x 55 | 1/2-y,1/2+z,1/2-x 56 | x,-y,z 57 | 1/2+x,1/2-y,1/2+z 58 | -z,x,-y 59 | 1/2-z,1/2+x,1/2-y 60 | y,-z,x 61 | 1/2+y,1/2-z,1/2+x 62 | -x,y,-z 63 | 1/2-x,1/2+y,1/2-z 64 | x,-z,-y 65 | 1/2+x,1/2-z,1/2-y 66 | -z,y,x 67 | 1/2-z,1/2+y,1/2+x 68 | y,-x,-z 69 | 1/2+y,1/2-x,1/2-z 70 | -x,z,y 71 | 1/2-x,1/2+z,1/2+y 72 | z,-y,-x 73 | 1/2+z,1/2-y,1/2-x 74 | -y,x,z 75 | 1/2-y,1/2+x,1/2+z 76 | x,z,y 77 | 1/2+x,1/2+z,1/2+y 78 | -z,-y,-x 79 | 1/2-z,1/2-y,1/2-x 80 | y,x,z 81 | 1/2+y,1/2+x,1/2+z 82 | -x,-z,-y 83 | 1/2-x,1/2-z,1/2-y 84 | z,y,x 85 | 1/2+z,1/2+y,1/2+x 86 | -y,-x,-z 87 | 1/2-y,1/2-x,1/2-z 88 | z,x,-y 89 | 1/2+z,1/2+x,1/2-y 90 | -y,-z,x 91 | 1/2-y,1/2-z,1/2+x 92 | x,y,-z 93 | 1/2+x,1/2+y,1/2-z 94 | -z,-x,y 95 | 1/2-z,1/2-x,1/2+y 96 | y,z,-x 97 | 1/2+y,1/2+z,1/2-x 98 | -x,-y,z 99 | 1/2-x,1/2-y,1/2+z 100 | -z,x,y 101 | 1/2-z,1/2+x,1/2+y 102 | y,-z,-x 103 | 1/2+y,1/2-z,1/2-x 104 | -x,y,z 105 | 1/2-x,1/2+y,1/2+z 106 | z,-x,-y 107 | 1/2+z,1/2-x,1/2-y 108 | -y,z,x 109 | 1/2-y,1/2+z,1/2+x 110 | x,-y,-z 111 | 1/2+x,1/2-y,1/2-z 112 | -x,z,-y 113 | 1/2-x,1/2+z,1/2-y 114 | z,-y,x 115 | 1/2+z,1/2-y,1/2+x 116 | -y,x,-z 117 | 1/2-y,1/2+x,1/2-z 118 | x,-z,y 119 | 1/2+x,1/2-z,1/2+y 120 | -z,y,-x 121 | 1/2-z,1/2+y,1/2-x 122 | y,-x,z 123 | 1/2+y,1/2-x,1/2+z 124 | -x,-z,y 125 | 1/2-x,1/2-z,1/2+y 126 | z,y,-x 127 | 1/2+z,1/2+y,1/2-x 128 | -y,-x,z 129 | 1/2-y,1/2-x,1/2+z 130 | x,z,-y 131 | 1/2+x,1/2+z,1/2-y 132 | -z,-y,x 133 | 1/2-z,1/2-y,1/2+x 134 | y,x,-z 135 | 1/2+y,1/2+x,1/2-z 136 | -z,-x,-y 137 | 1/2-z,1/2-x,1/2-y 138 | y,z,x 139 | 1/2+y,1/2+z,1/2+x 140 | -x,-y,-z 141 | 1/2-x,1/2-y,1/2-z 142 | z,x,y 143 | 1/2+z,1/2+x,1/2+y 144 | -y,-z,-x 145 | 1/2-y,1/2-z,1/2-x 146 | loop_ 147 | _atom_site_label 148 | _atom_site_fract_x 149 | _atom_site_fract_y 150 | _atom_site_fract_z 151 | Na 0.00000 0.00000 0.00000 152 | -------------------------------------------------------------------------------- /cifs/periodic_table/Eu.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008534.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008534 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 5 K 24 | Body centered cubic, bcc, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Eu 32 | _chemical_name_common Europium 33 | _space_group_IT_number 229 34 | _symmetry_space_group_name_Hall '-I 4 2 3' 35 | _symmetry_space_group_name_H-M 'I m -3 m' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_length_a 4.551 40 | _cell_length_b 4.551 41 | _cell_length_c 4.551 42 | _cell_volume 94.258 43 | _diffrn_ambient_temperature 5 44 | _exptl_crystal_density_diffrn 5.354 45 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 46 | _cod_database_code 9008534 47 | _amcsd_database_code AMCSD#0010865 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | 1/2+x,1/2+y,1/2+z 52 | z,-x,y 53 | 1/2+z,1/2-x,1/2+y 54 | -y,z,-x 55 | 1/2-y,1/2+z,1/2-x 56 | x,-y,z 57 | 1/2+x,1/2-y,1/2+z 58 | -z,x,-y 59 | 1/2-z,1/2+x,1/2-y 60 | y,-z,x 61 | 1/2+y,1/2-z,1/2+x 62 | -x,y,-z 63 | 1/2-x,1/2+y,1/2-z 64 | x,-z,-y 65 | 1/2+x,1/2-z,1/2-y 66 | -z,y,x 67 | 1/2-z,1/2+y,1/2+x 68 | y,-x,-z 69 | 1/2+y,1/2-x,1/2-z 70 | -x,z,y 71 | 1/2-x,1/2+z,1/2+y 72 | z,-y,-x 73 | 1/2+z,1/2-y,1/2-x 74 | -y,x,z 75 | 1/2-y,1/2+x,1/2+z 76 | x,z,y 77 | 1/2+x,1/2+z,1/2+y 78 | -z,-y,-x 79 | 1/2-z,1/2-y,1/2-x 80 | y,x,z 81 | 1/2+y,1/2+x,1/2+z 82 | -x,-z,-y 83 | 1/2-x,1/2-z,1/2-y 84 | z,y,x 85 | 1/2+z,1/2+y,1/2+x 86 | -y,-x,-z 87 | 1/2-y,1/2-x,1/2-z 88 | z,x,-y 89 | 1/2+z,1/2+x,1/2-y 90 | -y,-z,x 91 | 1/2-y,1/2-z,1/2+x 92 | x,y,-z 93 | 1/2+x,1/2+y,1/2-z 94 | -z,-x,y 95 | 1/2-z,1/2-x,1/2+y 96 | y,z,-x 97 | 1/2+y,1/2+z,1/2-x 98 | -x,-y,z 99 | 1/2-x,1/2-y,1/2+z 100 | -z,x,y 101 | 1/2-z,1/2+x,1/2+y 102 | y,-z,-x 103 | 1/2+y,1/2-z,1/2-x 104 | -x,y,z 105 | 1/2-x,1/2+y,1/2+z 106 | z,-x,-y 107 | 1/2+z,1/2-x,1/2-y 108 | -y,z,x 109 | 1/2-y,1/2+z,1/2+x 110 | x,-y,-z 111 | 1/2+x,1/2-y,1/2-z 112 | -x,z,-y 113 | 1/2-x,1/2+z,1/2-y 114 | z,-y,x 115 | 1/2+z,1/2-y,1/2+x 116 | -y,x,-z 117 | 1/2-y,1/2+x,1/2-z 118 | x,-z,y 119 | 1/2+x,1/2-z,1/2+y 120 | -z,y,-x 121 | 1/2-z,1/2+y,1/2-x 122 | y,-x,z 123 | 1/2+y,1/2-x,1/2+z 124 | -x,-z,y 125 | 1/2-x,1/2-z,1/2+y 126 | z,y,-x 127 | 1/2+z,1/2+y,1/2-x 128 | -y,-x,z 129 | 1/2-y,1/2-x,1/2+z 130 | x,z,-y 131 | 1/2+x,1/2+z,1/2-y 132 | -z,-y,x 133 | 1/2-z,1/2-y,1/2+x 134 | y,x,-z 135 | 1/2+y,1/2+x,1/2-z 136 | -z,-x,-y 137 | 1/2-z,1/2-x,1/2-y 138 | y,z,x 139 | 1/2+y,1/2+z,1/2+x 140 | -x,-y,-z 141 | 1/2-x,1/2-y,1/2-z 142 | z,x,y 143 | 1/2+z,1/2+x,1/2+y 144 | -y,-z,-x 145 | 1/2-y,1/2-z,1/2-x 146 | loop_ 147 | _atom_site_label 148 | _atom_site_fract_x 149 | _atom_site_fract_y 150 | _atom_site_fract_z 151 | Eu 0.00000 0.00000 0.00000 152 | -------------------------------------------------------------------------------- /cifs/periodic_table/Li.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008541.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008541 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 78 K 24 | Body centered cubic, bcc, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Li 32 | _chemical_name_mineral Lithium 33 | _space_group_IT_number 229 34 | _symmetry_space_group_name_Hall '-I 4 2 3' 35 | _symmetry_space_group_name_H-M 'I m -3 m' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_length_a 3.491 40 | _cell_length_b 3.491 41 | _cell_length_c 3.491 42 | _cell_volume 42.545 43 | _diffrn_ambient_temperature 78 44 | _exptl_crystal_density_diffrn 0.542 45 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 46 | _cod_database_code 9008541 47 | _amcsd_database_code AMCSD#0010872 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | 1/2+x,1/2+y,1/2+z 52 | z,-x,y 53 | 1/2+z,1/2-x,1/2+y 54 | -y,z,-x 55 | 1/2-y,1/2+z,1/2-x 56 | x,-y,z 57 | 1/2+x,1/2-y,1/2+z 58 | -z,x,-y 59 | 1/2-z,1/2+x,1/2-y 60 | y,-z,x 61 | 1/2+y,1/2-z,1/2+x 62 | -x,y,-z 63 | 1/2-x,1/2+y,1/2-z 64 | x,-z,-y 65 | 1/2+x,1/2-z,1/2-y 66 | -z,y,x 67 | 1/2-z,1/2+y,1/2+x 68 | y,-x,-z 69 | 1/2+y,1/2-x,1/2-z 70 | -x,z,y 71 | 1/2-x,1/2+z,1/2+y 72 | z,-y,-x 73 | 1/2+z,1/2-y,1/2-x 74 | -y,x,z 75 | 1/2-y,1/2+x,1/2+z 76 | x,z,y 77 | 1/2+x,1/2+z,1/2+y 78 | -z,-y,-x 79 | 1/2-z,1/2-y,1/2-x 80 | y,x,z 81 | 1/2+y,1/2+x,1/2+z 82 | -x,-z,-y 83 | 1/2-x,1/2-z,1/2-y 84 | z,y,x 85 | 1/2+z,1/2+y,1/2+x 86 | -y,-x,-z 87 | 1/2-y,1/2-x,1/2-z 88 | z,x,-y 89 | 1/2+z,1/2+x,1/2-y 90 | -y,-z,x 91 | 1/2-y,1/2-z,1/2+x 92 | x,y,-z 93 | 1/2+x,1/2+y,1/2-z 94 | -z,-x,y 95 | 1/2-z,1/2-x,1/2+y 96 | y,z,-x 97 | 1/2+y,1/2+z,1/2-x 98 | -x,-y,z 99 | 1/2-x,1/2-y,1/2+z 100 | -z,x,y 101 | 1/2-z,1/2+x,1/2+y 102 | y,-z,-x 103 | 1/2+y,1/2-z,1/2-x 104 | -x,y,z 105 | 1/2-x,1/2+y,1/2+z 106 | z,-x,-y 107 | 1/2+z,1/2-x,1/2-y 108 | -y,z,x 109 | 1/2-y,1/2+z,1/2+x 110 | x,-y,-z 111 | 1/2+x,1/2-y,1/2-z 112 | -x,z,-y 113 | 1/2-x,1/2+z,1/2-y 114 | z,-y,x 115 | 1/2+z,1/2-y,1/2+x 116 | -y,x,-z 117 | 1/2-y,1/2+x,1/2-z 118 | x,-z,y 119 | 1/2+x,1/2-z,1/2+y 120 | -z,y,-x 121 | 1/2-z,1/2+y,1/2-x 122 | y,-x,z 123 | 1/2+y,1/2-x,1/2+z 124 | -x,-z,y 125 | 1/2-x,1/2-z,1/2+y 126 | z,y,-x 127 | 1/2+z,1/2+y,1/2-x 128 | -y,-x,z 129 | 1/2-y,1/2-x,1/2+z 130 | x,z,-y 131 | 1/2+x,1/2+z,1/2-y 132 | -z,-y,x 133 | 1/2-z,1/2-y,1/2+x 134 | y,x,-z 135 | 1/2+y,1/2+x,1/2-z 136 | -z,-x,-y 137 | 1/2-z,1/2-x,1/2-y 138 | y,z,x 139 | 1/2+y,1/2+z,1/2+x 140 | -x,-y,-z 141 | 1/2-x,1/2-y,1/2-z 142 | z,x,y 143 | 1/2+z,1/2+x,1/2+y 144 | -y,-z,-x 145 | 1/2-y,1/2-z,1/2-x 146 | loop_ 147 | _atom_site_label 148 | _atom_site_fract_x 149 | _atom_site_fract_y 150 | _atom_site_fract_z 151 | Li 0.00000 0.00000 0.00000 152 | -------------------------------------------------------------------------------- /cifs/periodic_table/Rb.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008549.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008549 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 5 K 24 | Body centered cubic, bcc, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Rb 32 | _chemical_name_mineral Rubidium 33 | _space_group_IT_number 229 34 | _symmetry_space_group_name_Hall '-I 4 2 3' 35 | _symmetry_space_group_name_H-M 'I m -3 m' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_length_a 5.585 40 | _cell_length_b 5.585 41 | _cell_length_c 5.585 42 | _cell_volume 174.209 43 | _diffrn_ambient_temperature 5 44 | _exptl_crystal_density_diffrn 1.629 45 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 46 | _cod_database_code 9008549 47 | _amcsd_database_code AMCSD#0010880 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | 1/2+x,1/2+y,1/2+z 52 | z,-x,y 53 | 1/2+z,1/2-x,1/2+y 54 | -y,z,-x 55 | 1/2-y,1/2+z,1/2-x 56 | x,-y,z 57 | 1/2+x,1/2-y,1/2+z 58 | -z,x,-y 59 | 1/2-z,1/2+x,1/2-y 60 | y,-z,x 61 | 1/2+y,1/2-z,1/2+x 62 | -x,y,-z 63 | 1/2-x,1/2+y,1/2-z 64 | x,-z,-y 65 | 1/2+x,1/2-z,1/2-y 66 | -z,y,x 67 | 1/2-z,1/2+y,1/2+x 68 | y,-x,-z 69 | 1/2+y,1/2-x,1/2-z 70 | -x,z,y 71 | 1/2-x,1/2+z,1/2+y 72 | z,-y,-x 73 | 1/2+z,1/2-y,1/2-x 74 | -y,x,z 75 | 1/2-y,1/2+x,1/2+z 76 | x,z,y 77 | 1/2+x,1/2+z,1/2+y 78 | -z,-y,-x 79 | 1/2-z,1/2-y,1/2-x 80 | y,x,z 81 | 1/2+y,1/2+x,1/2+z 82 | -x,-z,-y 83 | 1/2-x,1/2-z,1/2-y 84 | z,y,x 85 | 1/2+z,1/2+y,1/2+x 86 | -y,-x,-z 87 | 1/2-y,1/2-x,1/2-z 88 | z,x,-y 89 | 1/2+z,1/2+x,1/2-y 90 | -y,-z,x 91 | 1/2-y,1/2-z,1/2+x 92 | x,y,-z 93 | 1/2+x,1/2+y,1/2-z 94 | -z,-x,y 95 | 1/2-z,1/2-x,1/2+y 96 | y,z,-x 97 | 1/2+y,1/2+z,1/2-x 98 | -x,-y,z 99 | 1/2-x,1/2-y,1/2+z 100 | -z,x,y 101 | 1/2-z,1/2+x,1/2+y 102 | y,-z,-x 103 | 1/2+y,1/2-z,1/2-x 104 | -x,y,z 105 | 1/2-x,1/2+y,1/2+z 106 | z,-x,-y 107 | 1/2+z,1/2-x,1/2-y 108 | -y,z,x 109 | 1/2-y,1/2+z,1/2+x 110 | x,-y,-z 111 | 1/2+x,1/2-y,1/2-z 112 | -x,z,-y 113 | 1/2-x,1/2+z,1/2-y 114 | z,-y,x 115 | 1/2+z,1/2-y,1/2+x 116 | -y,x,-z 117 | 1/2-y,1/2+x,1/2-z 118 | x,-z,y 119 | 1/2+x,1/2-z,1/2+y 120 | -z,y,-x 121 | 1/2-z,1/2+y,1/2-x 122 | y,-x,z 123 | 1/2+y,1/2-x,1/2+z 124 | -x,-z,y 125 | 1/2-x,1/2-z,1/2+y 126 | z,y,-x 127 | 1/2+z,1/2+y,1/2-x 128 | -y,-x,z 129 | 1/2-y,1/2-x,1/2+z 130 | x,z,-y 131 | 1/2+x,1/2+z,1/2-y 132 | -z,-y,x 133 | 1/2-z,1/2-y,1/2+x 134 | y,x,-z 135 | 1/2+y,1/2+x,1/2-z 136 | -z,-x,-y 137 | 1/2-z,1/2-x,1/2-y 138 | y,z,x 139 | 1/2+y,1/2+z,1/2+x 140 | -x,-y,-z 141 | 1/2-x,1/2-y,1/2-z 142 | z,x,y 143 | 1/2+z,1/2+x,1/2+y 144 | -y,-z,-x 145 | 1/2-y,1/2-z,1/2-x 146 | loop_ 147 | _atom_site_label 148 | _atom_site_fract_x 149 | _atom_site_fract_y 150 | _atom_site_fract_z 151 | Rb 0.00000 0.00000 0.00000 152 | -------------------------------------------------------------------------------- /cifs/periodic_table/Fe.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $ 3 | #$Revision: 35913 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008536.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008536 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 298 K 24 | Body centered cubic, bcc, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Fe 32 | _chemical_name_mineral Iron-alpha 33 | _space_group_IT_number 229 34 | _symmetry_space_group_name_Hall '-I 4 2 3' 35 | _symmetry_space_group_name_H-M 'I m -3 m' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_length_a 2.8665 40 | _cell_length_b 2.8665 41 | _cell_length_c 2.8665 42 | _cell_volume 23.554 43 | _diffrn_ambient_temperature 298 44 | _exptl_crystal_density_diffrn 7.875 45 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 46 | _cod_database_code 9008536 47 | _amcsd_database_code AMCSD#0010867 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | 1/2+x,1/2+y,1/2+z 52 | z,-x,y 53 | 1/2+z,1/2-x,1/2+y 54 | -y,z,-x 55 | 1/2-y,1/2+z,1/2-x 56 | x,-y,z 57 | 1/2+x,1/2-y,1/2+z 58 | -z,x,-y 59 | 1/2-z,1/2+x,1/2-y 60 | y,-z,x 61 | 1/2+y,1/2-z,1/2+x 62 | -x,y,-z 63 | 1/2-x,1/2+y,1/2-z 64 | x,-z,-y 65 | 1/2+x,1/2-z,1/2-y 66 | -z,y,x 67 | 1/2-z,1/2+y,1/2+x 68 | y,-x,-z 69 | 1/2+y,1/2-x,1/2-z 70 | -x,z,y 71 | 1/2-x,1/2+z,1/2+y 72 | z,-y,-x 73 | 1/2+z,1/2-y,1/2-x 74 | -y,x,z 75 | 1/2-y,1/2+x,1/2+z 76 | x,z,y 77 | 1/2+x,1/2+z,1/2+y 78 | -z,-y,-x 79 | 1/2-z,1/2-y,1/2-x 80 | y,x,z 81 | 1/2+y,1/2+x,1/2+z 82 | -x,-z,-y 83 | 1/2-x,1/2-z,1/2-y 84 | z,y,x 85 | 1/2+z,1/2+y,1/2+x 86 | -y,-x,-z 87 | 1/2-y,1/2-x,1/2-z 88 | z,x,-y 89 | 1/2+z,1/2+x,1/2-y 90 | -y,-z,x 91 | 1/2-y,1/2-z,1/2+x 92 | x,y,-z 93 | 1/2+x,1/2+y,1/2-z 94 | -z,-x,y 95 | 1/2-z,1/2-x,1/2+y 96 | y,z,-x 97 | 1/2+y,1/2+z,1/2-x 98 | -x,-y,z 99 | 1/2-x,1/2-y,1/2+z 100 | -z,x,y 101 | 1/2-z,1/2+x,1/2+y 102 | y,-z,-x 103 | 1/2+y,1/2-z,1/2-x 104 | -x,y,z 105 | 1/2-x,1/2+y,1/2+z 106 | z,-x,-y 107 | 1/2+z,1/2-x,1/2-y 108 | -y,z,x 109 | 1/2-y,1/2+z,1/2+x 110 | x,-y,-z 111 | 1/2+x,1/2-y,1/2-z 112 | -x,z,-y 113 | 1/2-x,1/2+z,1/2-y 114 | z,-y,x 115 | 1/2+z,1/2-y,1/2+x 116 | -y,x,-z 117 | 1/2-y,1/2+x,1/2-z 118 | x,-z,y 119 | 1/2+x,1/2-z,1/2+y 120 | -z,y,-x 121 | 1/2-z,1/2+y,1/2-x 122 | y,-x,z 123 | 1/2+y,1/2-x,1/2+z 124 | -x,-z,y 125 | 1/2-x,1/2-z,1/2+y 126 | z,y,-x 127 | 1/2+z,1/2+y,1/2-x 128 | -y,-x,z 129 | 1/2-y,1/2-x,1/2+z 130 | x,z,-y 131 | 1/2+x,1/2+z,1/2-y 132 | -z,-y,x 133 | 1/2-z,1/2-y,1/2+x 134 | y,x,-z 135 | 1/2+y,1/2+x,1/2-z 136 | -z,-x,-y 137 | 1/2-z,1/2-x,1/2-y 138 | y,z,x 139 | 1/2+y,1/2+z,1/2+x 140 | -x,-y,-z 141 | 1/2-x,1/2-y,1/2-z 142 | z,x,y 143 | 1/2+z,1/2+x,1/2+y 144 | -y,-z,-x 145 | 1/2-y,1/2-z,1/2-x 146 | loop_ 147 | _atom_site_label 148 | _atom_site_fract_x 149 | _atom_site_fract_y 150 | _atom_site_fract_z 151 | Fe 0.00000 0.00000 0.00000 152 | -------------------------------------------------------------------------------- /cifs/periodic_table/Pu-epsilon.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $ 3 | #$Revision: 77877 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/85/9008548.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008548 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Sample at T = 773 K 24 | Body centered cubic, bcc, structure 25 | ; 26 | _journal_name_full 'Crystal Structures' 27 | _journal_page_first 7 28 | _journal_page_last 83 29 | _journal_volume 1 30 | _journal_year 1963 31 | _chemical_formula_sum Pu 32 | _chemical_name_common Plutonium-epsilon 33 | _space_group_IT_number 229 34 | _symmetry_space_group_name_Hall '-I 4 2 3' 35 | _symmetry_space_group_name_H-M 'I m -3 m' 36 | _cell_angle_alpha 90 37 | _cell_angle_beta 90 38 | _cell_angle_gamma 90 39 | _cell_length_a 3.638 40 | _cell_length_b 3.638 41 | _cell_length_c 3.638 42 | _cell_volume 48.149 43 | _diffrn_ambient_temperature 773 44 | _exptl_crystal_density_diffrn 16.830 45 | _[local]_cod_cif_authors_sg_H-M 'I m 3 m' 46 | _cod_database_code 9008548 47 | _amcsd_database_code AMCSD#0010879 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | x,y,z 51 | 1/2+x,1/2+y,1/2+z 52 | z,-x,y 53 | 1/2+z,1/2-x,1/2+y 54 | -y,z,-x 55 | 1/2-y,1/2+z,1/2-x 56 | x,-y,z 57 | 1/2+x,1/2-y,1/2+z 58 | -z,x,-y 59 | 1/2-z,1/2+x,1/2-y 60 | y,-z,x 61 | 1/2+y,1/2-z,1/2+x 62 | -x,y,-z 63 | 1/2-x,1/2+y,1/2-z 64 | x,-z,-y 65 | 1/2+x,1/2-z,1/2-y 66 | -z,y,x 67 | 1/2-z,1/2+y,1/2+x 68 | y,-x,-z 69 | 1/2+y,1/2-x,1/2-z 70 | -x,z,y 71 | 1/2-x,1/2+z,1/2+y 72 | z,-y,-x 73 | 1/2+z,1/2-y,1/2-x 74 | -y,x,z 75 | 1/2-y,1/2+x,1/2+z 76 | x,z,y 77 | 1/2+x,1/2+z,1/2+y 78 | -z,-y,-x 79 | 1/2-z,1/2-y,1/2-x 80 | y,x,z 81 | 1/2+y,1/2+x,1/2+z 82 | -x,-z,-y 83 | 1/2-x,1/2-z,1/2-y 84 | z,y,x 85 | 1/2+z,1/2+y,1/2+x 86 | -y,-x,-z 87 | 1/2-y,1/2-x,1/2-z 88 | z,x,-y 89 | 1/2+z,1/2+x,1/2-y 90 | -y,-z,x 91 | 1/2-y,1/2-z,1/2+x 92 | x,y,-z 93 | 1/2+x,1/2+y,1/2-z 94 | -z,-x,y 95 | 1/2-z,1/2-x,1/2+y 96 | y,z,-x 97 | 1/2+y,1/2+z,1/2-x 98 | -x,-y,z 99 | 1/2-x,1/2-y,1/2+z 100 | -z,x,y 101 | 1/2-z,1/2+x,1/2+y 102 | y,-z,-x 103 | 1/2+y,1/2-z,1/2-x 104 | -x,y,z 105 | 1/2-x,1/2+y,1/2+z 106 | z,-x,-y 107 | 1/2+z,1/2-x,1/2-y 108 | -y,z,x 109 | 1/2-y,1/2+z,1/2+x 110 | x,-y,-z 111 | 1/2+x,1/2-y,1/2-z 112 | -x,z,-y 113 | 1/2-x,1/2+z,1/2-y 114 | z,-y,x 115 | 1/2+z,1/2-y,1/2+x 116 | -y,x,-z 117 | 1/2-y,1/2+x,1/2-z 118 | x,-z,y 119 | 1/2+x,1/2-z,1/2+y 120 | -z,y,-x 121 | 1/2-z,1/2+y,1/2-x 122 | y,-x,z 123 | 1/2+y,1/2-x,1/2+z 124 | -x,-z,y 125 | 1/2-x,1/2-z,1/2+y 126 | z,y,-x 127 | 1/2+z,1/2+y,1/2-x 128 | -y,-x,z 129 | 1/2-y,1/2-x,1/2+z 130 | x,z,-y 131 | 1/2+x,1/2+z,1/2-y 132 | -z,-y,x 133 | 1/2-z,1/2-y,1/2+x 134 | y,x,-z 135 | 1/2+y,1/2+x,1/2-z 136 | -z,-x,-y 137 | 1/2-z,1/2-x,1/2-y 138 | y,z,x 139 | 1/2+y,1/2+z,1/2+x 140 | -x,-y,-z 141 | 1/2-x,1/2-y,1/2-z 142 | z,x,y 143 | 1/2+z,1/2+x,1/2+y 144 | -y,-z,-x 145 | 1/2-y,1/2-z,1/2-x 146 | loop_ 147 | _atom_site_label 148 | _atom_site_fract_x 149 | _atom_site_fract_y 150 | _atom_site_fract_z 151 | Pu 0.00000 0.00000 0.00000 152 | --------------------------------------------------------------------------------