data_[Cr2Cu8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.3641]
_cell_length_b [5.3641]
_cell_length_c [10.5536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cr(CuS)4]
_chemical_formula_sum '[Cr2 Cu8 S8]'
_cell_volume [303.6677]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  4  0.0000  0.0000  0.2583  1.0
  Cu  Cu2  4  0.0000  0.5000  0.0000  1.0
  S  S3  8  0.2409  0.7591  0.1247  1.0
]