data_[Cr12S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [4.5963]
_cell_length_b [12.9234]
_cell_length_c [20.4550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CrS]
_chemical_formula_sum '[Cr12 S12]'
_cell_volume [1215.0168]
_cell_formula_units_Z [12]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Cr  Cr0  8  0.0000  0.1293  0.4541  1
  Cr  Cr1  4  0.0000  0.2500  0.5949  1
  S  S2  8  0.0000  0.0774  0.5645  1
  S  S3  4  0.0000  0.2500  0.3667  1
]