data_[Bi8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7353]
_cell_length_b [4.0214]
_cell_length_c [11.1705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Bi2S3]
_chemical_formula_sum '[Bi8 S12]'
_cell_volume [527.1660]
_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
[
  Bi  Bi0  4  0.0176  0.2500  0.1736  1.0
  Bi  Bi1  4  0.1562  0.7500  0.4678  1.0
  S  S2  4  0.0476  0.2500  0.6296  1.0
  S  S3  4  0.1216  0.7500  0.0547  1.0
  S  S4  4  0.2108  0.2500  0.3092  1.0
]