data_[Pb8Se2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.3745]
_cell_length_b [16.0462]
_cell_length_c [10.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Pb4SeBr6]
_chemical_formula_sum '[Pb8 Se2 Br12]'
_cell_volume [714.0226]
_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
[
  Pb  Pb0  4  0.0000  0.2594  0.7744  1
  Pb  Pb1  2  0.0000  0.0000  0.0356  1
  Pb  Pb2  2  0.0000  0.5000  0.9922  1
  Se  Se3  2  0.0000  0.5000  0.7133  1
  Br  Br4  4  0.0000  0.1361  0.4640  1
  Br  Br5  4  0.0000  0.1915  0.0745  1
  Br  Br6  4  0.0000  0.3776  0.2899  1
]