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Module cif

Module cif 

Source
Expand description

CIF (Crystallographic Information File) import and export.

Supports reading and writing CIF 1.1 format for crystal structures:

  • Cell parameters (_cell_length_a, _cell_angle_alpha, etc.)
  • Space group (_symmetry_space_group_name_H-M, _symmetry_Int_Tables_number)
  • Atom sites (_atom_site_label, _atom_site_fract_x/y/z, _atom_site_type_symbol)

Structs§

CifAtomSite
A single atom site from a CIF file.
CifStructure
A parsed CIF crystal structure.

Functions§

parse_cif
Parse a CIF-format string into a crystal structure.
write_cif
Write a CIF-format string from a crystal structure.