data_[Ba6Na3Ga36Ir9]
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
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.4505]
_cell_length_b [9.4505]
_cell_length_c [19.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Na(Ga4Ir)3]
_chemical_formula_sum '[Ba6 Na3 Ga36 Ir9]'
_cell_volume [1501.8026]
_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  6  0.0000  0.0000  0.3962  1
  Na  Na1  3  0.0000  0.0000  0.0000  1
  Ga  Ga2  18  0.0003  0.5002  0.6279  1
  Ga  Ga3  18  0.1097  0.2194  0.1616  1
  Ir  Ir4  9  0.0000  0.5000  0.5000  1
]