data_[Bi32Pd16Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.5404]
_cell_length_b [12.5404]
_cell_length_c [12.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Bi4Pd2Br]
_chemical_formula_sum '[Bi32 Pd16 Br8]'
_cell_volume [1972.1082]
_cell_formula_units_Z [8]
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  32  0.0947  0.0947  0.4053  1.0
  Pd  Pd1  16  0.1250  0.1250  0.6250  1.0
  Br  Br2  8  0.0000  0.0000  0.0000  1.0
]