data_[Pt3Br6]
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 [P-1]
_cell_length_a [4.7561]
_cell_length_b [10.2876]
_cell_length_c [18.4289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [100.0261]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PtBr2]
_chemical_formula_sum '[Pt3 Br6]'
_cell_volume [887.9385]
_cell_formula_units_Z [3]
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  2  0.4004  0.1619  0.4976  1
  Pt  Pt1  1  0.5000  0.5000  0.5000  1
  Br  Br2  2  0.2827  0.3259  0.5840  1
  Br  Br3  2  0.3472  0.3310  0.4070  1
  Br  Br4  2  0.4667  0.9974  0.5898  1
]