data_[K12Ba36Na6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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-3m]
_cell_length_a [9.3444]
_cell_length_b [9.3444]
_cell_length_c [48.5576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Ba6NaIr]
_chemical_formula_sum '[K12 Ba36 Na6 Ir6]'
_cell_volume [3671.8690]
_cell_formula_units_Z [6]
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
[
  K  K0  6  0.0000  0.0000  0.1190  1.0
  K  K1  6  0.0000  0.0000  0.2852  1.0
  Ba  Ba2  18  0.0074  0.5037  0.1328  1.0
  Ba  Ba3  18  0.0208  0.5104  0.7024  1.0
  Na  Na4  6  0.0000  0.0000  0.4164  1.0
  Ir  Ir5  3  -0.0000  -0.0000  0.5000  1.0
  Ir  Ir6  3  0.0000  0.0000  0.0000  1.0
]