data_[Bi6Pb8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6833]
_cell_length_b [11.7844]
_cell_length_c [8.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi3(PbS2)4]
_chemical_formula_sum '[Bi6 Pb8 S16]'
_cell_volume [813.4566]
_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  0.2500  0.2500  0.0000  1.0
  Bi  Bi1  2  0.0000  0.0000  0.5000  1.0
  Pb  Pb2  4  0.2500  0.2500  0.5000  1.0
  Pb  Pb3  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.0000  0.2450  0.5000  1.0
  S  S6  4  0.0000  0.2517  0.0000  1.0
  S  S7  4  0.2431  0.0000  0.4980  1.0
  S  S8  4  0.2487  0.0000  0.9875  1.0
]