data_[Ba12Pt4I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.0953]
_cell_length_b [4.6657]
_cell_length_c [10.1869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Pt2IBr3]
_chemical_formula_sum '[Ba12 Pt4 I2 Br6]'
_cell_volume [966.7762]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  4  0.0200  0.0000  0.2704  1.0
  Ba  Ba1  4  0.1766  0.5000  0.5580  1.0
  Ba  Ba2  4  0.1793  0.5000  0.1309  1.0
  Pt  Pt3  4  0.1690  0.0000  0.3352  1.0
  I  I4  2  0.0000  0.5000  0.0000  1.0
  Br  Br5  4  0.1535  0.0000  0.8469  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]