data_[Ba4Li4Bi4]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6508]
_cell_length_b [5.1604]
_cell_length_c [8.8982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLiBi]
_chemical_formula_sum '[Ba4 Li4 Bi4]'
_cell_volume [397.2343]
_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  0.0014  0.2500  0.7910  1.0
  Li  Li1  4  0.1616  0.2500  0.4237  1.0
  Bi  Bi2  4  0.2145  0.7500  0.5927  1.0
]