data_[B2Pb2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2201]
_cell_length_b [7.2816]
_cell_length_c [9.1064]
_cell_angle_alpha [83.6581]
_cell_angle_beta [75.9106]
_cell_angle_gamma [73.4989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BPbS4]
_chemical_formula_sum '[B2 Pb2 S8]'
_cell_volume [383.1868]
_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
[
  B  B0  2  0.4157  0.1544  0.9643  1
  Pb  Pb1  2  0.0694  0.6244  0.2035  1
  S  S2  2  0.0102  0.3151  0.3953  1
  S  S3  2  0.2444  0.3171  0.5083  1
  S  S4  2  0.3011  0.3956  0.9051  1
  S  S5  2  0.3594  0.9312  0.9245  1
]