data_[Ba2Na12Li12]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [6.2600]
_cell_length_b [11.3337]
_cell_length_c [11.4509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba(NaLi)6]
_chemical_formula_sum '[Ba2 Na12 Li12]'
_cell_volume [812.4296]
_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  2  0.0000  0.0000  0.0000  1
  Na  Na1  4  0.0000  0.0000  0.3469  1
  Na  Na2  4  0.0000  0.2964  0.5000  1
  Na  Na3  4  0.0000  0.3529  0.0000  1
  Li  Li4  8  0.2500  0.2500  0.2500  1
  Li  Li5  4  0.0000  0.5000  0.2744  1
]