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 [Cm]
_cell_length_a [14.6800]
_cell_length_b [4.2339]
_cell_length_c [8.5909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaLi]
_chemical_formula_sum '[Ba6 Li6]'
_cell_volume [505.8070]
_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  2  0.1533  0.5000  0.3730  1.0
  Ba  Ba1  2  0.3681  0.0000  0.2180  1.0
  Ba  Ba2  2  0.3691  0.0000  0.7444  1.0
  Li  Li3  2  0.0430  0.0000  0.6163  1.0
  Li  Li4  2  0.0635  0.0000  0.0126  1.0
  Li  Li5  2  0.1696  0.5000  0.8690  1.0
]