data_[Bi6S8]
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/m]
_cell_length_a [15.0018]
_cell_length_b [4.0400]
_cell_length_c [7.2656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi3S4]
_chemical_formula_sum '[Bi6 S8]'
_cell_volume [403.5848]
_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
[
  Bi  Bi0  4  0.2298  0.5000  0.7165  1.0
  Bi  Bi1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1312  0.0000  0.4500  1.0
  S  S3  4  0.1312  0.5000  0.9924  1.0
]