data_[Bi8Pb2S14]
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 [Cm]
_cell_length_a [13.5041]
_cell_length_b [4.0425]
_cell_length_c [12.3133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi4PbS7]
_chemical_formula_sum '[Bi8 Pb2 S14]'
_cell_volume [648.4183]
_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  2  0.1272  0.0000  0.9306  1.0
  Bi  Bi1  2  0.3069  0.0000  0.6562  1.0
  Bi  Bi2  2  0.3847  0.5000  0.0674  1.0
  Bi  Bi3  2  0.4990  0.5000  0.5078  1.0
  Pb  Pb4  2  0.1555  0.5000  0.2890  1.0
  S  S5  2  0.0122  0.0000  0.2880  1.0
  S  S6  2  0.0280  0.5000  0.0339  1.0
  S  S7  2  0.1581  0.5000  0.5378  1.0
  S  S8  2  0.2369  0.5000  0.8568  1.0
  S  S9  2  0.2704  0.0000  0.1321  1.0
  S  S10  2  0.3501  0.0000  0.4568  1.0
  S  S11  2  0.4509  0.5000  0.7194  1.0
]