data_[Ba12Ir4Br2Cl6]
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
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3914]
_cell_length_b [4.5395]
_cell_length_c [9.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Ir2BrCl3]
_chemical_formula_sum '[Ba12 Ir4 Br2 Cl6]'
_cell_volume [869.0387]
_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  0.0175  0.0000  0.2672  1.0
  Ba  Ba1  4  0.1753  0.5000  0.5656  1.0
  Ba  Ba2  4  0.1760  0.5000  0.1223  1.0
  Ir  Ir3  4  0.1643  0.0000  0.3318  1.0
  Br  Br4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1566  0.0000  0.8388  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]