data_[Ba4Li12Bi8]
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 [C2/m]
_cell_length_a [17.5150]
_cell_length_b [4.9087]
_cell_length_c [8.6181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaLi3Bi2]
_chemical_formula_sum '[Ba4 Li12 Bi8]'
_cell_volume [671.3999]
_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  0.1475  0.0000  0.0786  1.0
  Li  Li1  4  0.0246  0.0000  0.3572  1.0
  Li  Li2  4  0.1032  0.5000  0.6832  1.0
  Li  Li3  4  0.1908  0.5000  0.4634  1.0
  Bi  Bi4  4  0.0240  0.5000  0.1943  1.0
  Bi  Bi5  4  0.1815  0.0000  0.6723  1.0
]