data_[Ba4Li12]
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 [Pnma]
_cell_length_a [8.8954]
_cell_length_b [8.3470]
_cell_length_c [6.9371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLi3]
_chemical_formula_sum '[Ba4 Li12]'
_cell_volume [515.0798]
_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  0.0297  0.7500  0.6225  1.0
  Li  Li1  8  0.1611  0.5634  0.0850  1.0
  Li  Li2  4  0.1285  0.2500  0.8508  1.0
]