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 [P4_2/nmc]
_cell_length_a [10.2780]
_cell_length_b [10.2780]
_cell_length_c [7.3600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Pb4SeBr6]
_chemical_formula_sum '[Pb8 Se2 Br12]'
_cell_volume [777.4966]
_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  8  0.0000  0.2534  0.3075  1
  Se  Se1  2  0.0000  0.0000  0.5000  1
  Br  Br2  8  0.2094  0.2094  0.0000  1
  Br  Br3  4  0.0000  0.5000  0.0598  1
]