├── .gitattributes ├── .github └── workflows │ ├── ci.yml │ └── cifs.yml ├── .gitignore ├── .readthedocs.yml ├── CHANGELOG.rst ├── LICENSE ├── MANIFEST.in ├── README.md ├── RELEASE-CHECKLIST.rst ├── crystals ├── __init__.py ├── __main__.py ├── affine.py ├── atom.py ├── atom_data.py ├── base.py ├── biological.py ├── cifs │ ├── Ac.cif │ ├── Ag.cif │ ├── Al.cif │ ├── Am.cif │ ├── As.cif │ ├── Au.cif │ ├── B.cif │ ├── Ba.cif │ ├── BaTiO3_cubic.cif │ ├── Be.cif │ ├── Bi.cif │ ├── Br.cif │ ├── C.cif │ ├── Ca.cif │ ├── Cd.cif │ ├── Ce-gamma.cif │ ├── Co.cif │ ├── Cr.cif │ ├── Cs.cif │ ├── Cu.cif │ ├── Dy.cif │ ├── Er.cif │ ├── Eu.cif │ ├── Fe.cif │ ├── FeAs.cif │ ├── Ga.cif │ ├── GaAs.cif │ ├── Gd.cif │ ├── Ge.cif │ ├── Hf.cif │ ├── Ho.cif │ ├── I.cif │ ├── In.cif │ ├── Ir.cif │ ├── K.cif │ ├── La.cif │ ├── Li.cif │ ├── Lu.cif │ ├── Mg.cif │ ├── Mn.cif │ ├── Mo.cif │ ├── Na.cif │ ├── Nb.cif │ ├── Nd.cif │ ├── Ni.cif │ ├── Np.cif │ ├── Os.cif │ ├── P.cif │ ├── Pb.cif │ ├── Pd.cif │ ├── Pr.cif │ ├── Pt.cif │ ├── Pu-alpha.cif │ ├── Pu-delta.cif │ ├── Pu-epsilon.cif │ ├── Pu-gamma.cif │ ├── Rb.cif │ ├── Re.cif │ ├── Rh.cif │ ├── Ru.cif │ ├── S.cif │ ├── Sb.cif │ ├── Sc.cif │ ├── Si.cif │ ├── SiC.cif │ ├── Sm.cif │ ├── Sn-alpha.cif │ ├── Sn-beta.cif │ ├── Sr.cif │ ├── Ta.cif │ ├── Tb.cif │ ├── Th.cif │ ├── Ti.cif │ ├── Tl.cif │ ├── Tm.cif │ ├── U.cif │ ├── V.cif │ ├── W.cif │ ├── Y.cif │ ├── Yb.cif │ ├── Zn.cif │ ├── Zr.cif │ ├── alpha-Mn.cif │ ├── diamond.cif │ ├── gamma-Pu.cif │ ├── vo2-m1.cif │ └── vo2-rutile.cif ├── crystal.py ├── indexing │ ├── __init__.py │ ├── common.py │ ├── dirax.py │ └── tests │ │ ├── __init__.py │ │ ├── data │ │ ├── intensities_new │ │ └── peaksOnDetector_m_new │ │ └── test_dirax.py ├── lattice.py ├── parsers.py ├── spg_data.py ├── tests │ ├── __init__.py │ ├── data │ │ ├── SiC_partial_site_occ.cif │ │ ├── issue5_MgSiO3.cartesian.POSCAR │ │ ├── issue5_MgSiO3.cif │ │ ├── issue5_MgSiO3.direct.POSCAR │ │ ├── issue7.cif │ │ ├── pwscf_graphite.out │ │ ├── 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