data_[Ba20Na8Ir4]
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 [Pnma]
_cell_length_a [11.1743]
_cell_length_b [8.7187]
_cell_length_c [17.4451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba5Na2Ir]
_chemical_formula_sum '[Ba20 Na8 Ir4]'
_cell_volume [1699.5940]
_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  0.1462  0.5027  0.3930  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Ba  Ba2  4  0.0560  0.2500  0.7933  1
  Ba  Ba3  4  0.2167  0.7500  0.6099  1
  Na  Na4  4  0.0466  0.7500  0.8030  1
  Na  Na5  4  0.2042  0.2500  0.5879  1
  Ir  Ir6  4  0.1842  0.2500  0.9447  1
]