data_[Ba12Pt6I2Br4]
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 [21.5319]
_cell_length_b [4.6118]
_cell_length_c [9.9698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Pt3IBr2]
_chemical_formula_sum '[Ba12 Pt6 I2 Br4]'
_cell_volume [931.4974]
_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  0.0098  0.0000  0.7218  1.0
  Ba  Ba1  4  0.1592  0.5000  0.6030  1.0
  Ba  Ba2  4  0.1779  0.5000  0.0618  1.0
  Pt  Pt3  4  0.1665  0.0000  0.8309  1.0
  Pt  Pt4  2  0.0000  0.5000  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.0000  1.0
  Br  Br6  4  0.1669  0.0000  0.3325  1.0
]