data_[Ba6Li6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5392]
_cell_length_b [5.8487]
_cell_length_c [19.7609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaLi]
_chemical_formula_sum '[Ba6 Li6]'
_cell_volume [524.6187]
_cell_formula_units_Z [6]
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  0.0000  0.5000  0.1844  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5000  1.0
  Li  Li2  4  0.0000  0.5000  0.3821  1.0
  Li  Li3  2  0.0000  0.0000  0.0000  1.0
]