data_[Bi4Pb8I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2633]
_cell_length_b [6.6573]
_cell_length_c [6.7148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiPb2I]
_chemical_formula_sum '[Bi4 Pb8 I4]'
_cell_volume [616.1569]
_cell_formula_units_Z [4]
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  0.1206  0.0000  0.8292  1.0
  Pb  Pb1  4  0.1040  0.0000  0.2917  1.0
  Pb  Pb2  4  0.1541  0.5000  0.8808  1.0
  I  I3  4  0.1269  0.5000  0.3589  1.0
]