data_[Cr2Cu2S8]
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 [P2_1/c]
_cell_length_a [5.7928]
_cell_length_b [5.7567]
_cell_length_c [5.7429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrCuS4]
_chemical_formula_sum '[Cr2 Cu2 S8]'
_cell_volume [191.5110]
_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  0.5000  0.0000  0.5000  1
  Cu  Cu1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1107  0.0988  0.3979  1
  S  S3  4  0.4021  0.6152  0.3853  1
]