data_[Pt6Br6]
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 [Pmn2_1]
_cell_length_a [8.4402]
_cell_length_b [3.7400]
_cell_length_c [8.5710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [PtBr]
_chemical_formula_sum '[Pt6 Br6]'
_cell_volume [270.5562]
_cell_formula_units_Z [6]
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  0.2270  0.0151  0.8273  1
  Pt  Pt1  2  0.0000  0.5659  0.7412  1
  Br  Br2  4  0.1896  0.7171  0.0803  1
  Br  Br3  2  0.0000  0.7830  0.4456  1
]