data_[Cu1Bi1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.8831]
_cell_length_b [4.0710]
_cell_length_c [5.9349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CuBiS2]
_chemical_formula_sum '[Cu1 Bi1 S2]'
_cell_volume [90.6428]
_cell_formula_units_Z [1]
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  1  0.4950  0.5000  0.7363  1
  Bi  Bi1  1  0.1570  0.0000  0.2668  1
  S  S2  1  0.5769  0.0000  0.9217  1
  S  S3  1  0.9063  0.5000  0.4879  1
]