data_[Bi24Pt8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pt  2.2800  1.3500  0.8050
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0676]
_cell_length_b [16.5404]
_cell_length_c [6.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi3PtBr]
_chemical_formula_sum '[Bi24 Pt8 Br8]'
_cell_volume [1242.4236]
_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  8  0.1054  0.2756  0.0144  1
  Bi  Bi1  8  0.1330  0.1509  0.6303  1
  Bi  Bi2  8  0.1803  0.0722  0.1014  1
  Pt  Pt3  4  0.0000  0.0194  0.7500  1
  Pt  Pt4  4  0.0000  0.1611  0.2500  1
  Br  Br5  8  0.1310  0.4154  0.5201  1
]