data_[Ba4Li8]
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 [C2/m]
_cell_length_a [12.7139]
_cell_length_b [3.9751]
_cell_length_c [8.5926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaLi2]
_chemical_formula_sum '[Ba4 Li8]'
_cell_volume [407.7086]
_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  4  0.1586  0.0000  0.1309  1.0
  Li  Li1  4  0.0291  0.5000  0.6974  1.0
  Li  Li2  4  0.1435  0.0000  0.5338  1.0
]