data_[Ba12Na2Li4Ir2]
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 [P2_1/c]
_cell_length_a [8.0181]
_cell_length_b [10.0871]
_cell_length_c [14.0447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6NaLi2Ir]
_chemical_formula_sum '[Ba12 Na2 Li4 Ir2]'
_cell_volume [995.8020]
_cell_formula_units_Z [2]
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  4  0.0784  0.0571  0.7305  1.0
  Ba  Ba1  4  0.1966  0.7276  0.5712  1.0
  Ba  Ba2  4  0.3727  0.1437  0.5491  1.0
  Na  Na3  2  0.5000  0.0000  0.0000  1.0
  Li  Li4  4  0.3236  0.1037  0.2292  1.0
  Ir  Ir5  2  0.0000  0.0000  0.5000  1.0
]