data_[Pt4Br12]
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 [C2/m]
_cell_length_a [6.9102]
_cell_length_b [11.1895]
_cell_length_c [7.2716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PtBr3]
_chemical_formula_sum '[Pt4 Br12]'
_cell_volume [526.1270]
_cell_formula_units_Z [4]
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  0.1651  0.5000  1.0
  Br  Br1  8  0.2284  0.3187  0.7138  1.0
  Br  Br2  4  0.2093  0.0000  0.7115  1.0
]