data_[Ba12Ir4Pt2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
  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 [7.9456]
_cell_length_b [13.7638]
_cell_length_c [8.5309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Ir2PtBr3]
_chemical_formula_sum '[Ba12 Ir4 Pt2 Br6]'
_cell_volume [886.9516]
_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  8  0.2417  0.1721  0.2092  1.0
  Ba  Ba1  4  0.2256  0.5000  0.2092  1.0
  Ir  Ir2  4  0.0000  0.3333  0.0000  1.0
  Pt  Pt3  2  0.0000  0.0000  0.0000  1.0
  Br  Br4  4  0.0000  0.1659  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]