data_[Ba44Na4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [13.9200]
_cell_length_b [15.7844]
_cell_length_c [15.4730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba11NaIr2]
_chemical_formula_sum '[Ba44 Na4 Ir8]'
_cell_volume [3399.7255]
_cell_formula_units_Z [4]
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  16  0.1280  0.1891  0.3541  1
  Ba  Ba1  16  0.2421  0.4389  0.3727  1
  Ba  Ba2  8  0.0981  0.3435  0.0000  1
  Ba  Ba3  4  0.0000  0.0000  0.0000  1
  Na  Na4  4  0.0000  0.5000  0.2500  1
  Ir  Ir5  8  0.2055  0.0756  0.5000  1
]