data_[Bi4Pb2Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.2139]
_cell_length_b [3.9909]
_cell_length_c [10.5430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi2PbBr8]
_chemical_formula_sum '[Bi4 Pb2 Br16]'
_cell_volume [850.2607]
_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  0.1570  0.0000  0.7288  1
  Pb  Pb1  2  0.0000  0.5000  0.0000  1
  Br  Br2  4  0.0034  0.0000  0.7846  1
  Br  Br3  4  0.1020  0.5000  0.5557  1
  Br  Br4  4  0.1494  0.5000  0.9484  1
  Br  Br5  4  0.2360  0.0000  0.3014  1
]