data_[Ba12Na20Li8]
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 [Ibam]
_cell_length_a [14.7461]
_cell_length_b [15.2736]
_cell_length_c [7.7145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba3Na5Li2]
_chemical_formula_sum '[Ba12 Na20 Li8]'
_cell_volume [1737.4999]
_cell_formula_units_Z [4]
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  8  0.2498  0.1165  0.0000  1.0
  Ba  Ba1  4  0.0000  0.0000  0.2500  1.0
  Na  Na2  8  0.0000  0.2499  0.2500  1.0
  Na  Na3  8  0.1446  0.3708  0.0000  1.0
  Na  Na4  4  0.0000  0.5000  0.2500  1.0
  Li  Li5  8  0.1499  0.1434  0.5000  1.0
]