data_[Bi8S16]
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 [C2/c]
_cell_length_a [12.5725]
_cell_length_b [7.1489]
_cell_length_c [7.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BiS2]
_chemical_formula_sum '[Bi8 S16]'
_cell_volume [612.0146]
_cell_formula_units_Z [8]
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  0.0000  0.1486  0.7500  1
  Bi  Bi1  4  0.2500  0.2500  0.5000  1
  S  S2  8  0.0786  0.4644  0.6052  1
  S  S3  8  0.1586  0.0679  0.1276  1
]