data_[Pt8Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pt  2.2800  1.3500  0.8050
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [7.7105]
_cell_length_b [19.1075]
_cell_length_c [15.3598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [PtBr2]
_chemical_formula_sum '[Pt8 Br16]'
_cell_volume [2262.9225]
_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
[
  Pt  Pt0  4  0.0000  0.5000  0.0000  1
  Pt  Pt1  4  0.2500  0.5000  0.3719  1
  Br  Br2  8  0.0996  0.3934  0.9207  1
  Br  Br3  4  0.0000  0.4634  0.2500  1
  Br  Br4  4  0.2500  0.5000  0.0997  1
]