data_[Cu4Sb4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1196]
_cell_length_b [3.8249]
_cell_length_c [14.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuSbS2]
_chemical_formula_sum '[Cu4 Sb4 S8]'
_cell_volume [338.2255]
_cell_formula_units_Z [4]
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
[
  Cu  Cu0  4  0.2489  0.2500  0.1719  1.0
  Sb  Sb1  4  0.2293  0.2500  0.9380  1.0
  S  S2  4  0.1261  0.7500  0.8227  1.0
  S  S3  4  0.1268  0.2500  0.5968  1.0
]