data_[Bi6Pb6I2]
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 [Pm-3n]
_cell_length_a [8.7073]
_cell_length_b [8.7073]
_cell_length_c [8.7073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Bi3Pb3I]
_chemical_formula_sum '[Bi6 Pb6 I2]'
_cell_volume [660.1701]
_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  6  0.0000  0.5000  0.2500  1
  Pb  Pb1  6  0.0000  0.2500  0.5000  1
  I  I2  2  0.0000  0.0000  0.0000  1
]