data_[Ba12Cd2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5448]
_cell_length_b [6.1430]
_cell_length_c [10.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6CdIr2]
_chemical_formula_sum '[Ba12 Cd2 Ir4]'
_cell_volume [885.2260]
_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  0.0238  0.0000  0.1942  1.0
  Ba  Ba1  4  0.1590  0.5000  0.6011  1.0
  Ba  Ba2  4  0.2068  0.5000  0.0821  1.0
  Cd  Cd3  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir4  4  0.1763  0.0000  0.0979  1.0
]