data_[Ba12Ir4I6Cl2]
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
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.5810]
_cell_length_b [4.6619]
_cell_length_c [10.1622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Ir2I3Cl]
_chemical_formula_sum '[Ba12 Ir4 I6 Cl2]'
_cell_volume [970.8335]
_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  0.0231  0.0000  0.2489  1.0
  Ba  Ba1  4  0.1686  0.5000  0.1313  1.0
  Ba  Ba2  4  0.1796  0.5000  0.5537  1.0
  Ir  Ir3  4  0.1639  0.0000  0.3302  1.0
  I  I4  4  0.1575  0.0000  0.8353  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
  Cl  Cl6  2  0.0000  0.5000  0.0000  1.0
]