data_[Pb2Au2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5826]
_cell_length_b [7.8750]
_cell_length_c [8.6655]
_cell_angle_alpha [85.0755]
_cell_angle_beta [89.0578]
_cell_angle_gamma [62.6441]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PbAuBr4]
_chemical_formula_sum '[Pb2 Au2 Br8]'
_cell_volume [457.7258]
_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  2  0.4986  0.4771  0.7354  1.0
  Au  Au1  1  0.0000  0.5000  0.0000  1.0
  Au  Au2  1  0.5000  0.0000  0.5000  1.0
  Br  Br3  2  0.1584  0.7099  0.9822  1.0
  Br  Br4  2  0.2254  0.7376  0.4958  1.0
  Br  Br5  2  0.2984  0.2125  0.7017  1.0
  Br  Br6  2  0.3020  0.2514  0.2856  1.0
]