data_[Ba20Na4Ir4]
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 [C2/c]
_cell_length_a [14.8200]
_cell_length_b [8.5283]
_cell_length_c [12.9706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5NaIr]
_chemical_formula_sum '[Ba20 Na4 Ir4]'
_cell_volume [1503.0110]
_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  8  0.1175  0.7020  0.0309  1.0
  Ba  Ba1  8  0.1876  0.1812  0.1165  1.0
  Ba  Ba2  4  0.0000  0.0388  0.7500  1.0
  Na  Na3  4  0.0000  0.4978  0.2500  1.0
  Ir  Ir4  4  0.0000  0.0000  0.0000  1.0
]