data_[Ba6Na1Li1Ir1]
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
  Li  0.9800  1.4500  0.9000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [8.5482]
_cell_length_b [8.5482]
_cell_length_c [7.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [Ba6NaLiIr]
_chemical_formula_sum '[Ba6 Na1 Li1 Ir1]'
_cell_volume [504.4476]
_cell_formula_units_Z [1]
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  0.0456  0.3720  0.7274  1.0
  Na  Na1  1  0.6667  0.3333  0.0000  1.0
  Li  Li2  1  0.0000  0.0000  0.5000  1.0
  Ir  Ir3  1  0.3333  0.6667  0.5000  1.0
]