data_[Ba12Ir2Pd2]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8674]
_cell_length_b [13.6954]
_cell_length_c [7.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6IrPd]
_chemical_formula_sum '[Ba12 Ir2 Pd2]'
_cell_volume [806.0038]
_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  0.2391  0.3451  0.7443  1.0
  Ba  Ba1  4  0.2472  0.5000  0.2588  1.0
  Pd  Pd2  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  2  0.0000  0.5000  0.5000  1.0
]