data_[Ba18Na3Ir3]
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 [R-3]
_cell_length_a [8.2524]
_cell_length_b [8.2524]
_cell_length_c [23.3000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba6NaIr]
_chemical_formula_sum '[Ba18 Na3 Ir3]'
_cell_volume [1374.1770]
_cell_formula_units_Z [3]
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  18  0.0130  0.3826  0.5911  1.0
  Na  Na1  3  -0.0000  0.0000  0.5000  1.0
  Ir  Ir2  3  0.0000  0.0000  0.0000  1.0
]