data_[Ba6Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3822]
_cell_length_b [4.8177]
_cell_length_c [11.3667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba3Bi]
_chemical_formula_sum '[Ba6 Bi2]'
_cell_volume [446.2234]
_cell_formula_units_Z [2]
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  0.0916  0.7500  0.8532  1
  Ba  Ba1  2  0.2174  0.7500  0.4446  1
  Ba  Ba2  2  0.4519  0.2500  0.1691  1
  Bi  Bi3  2  0.2466  0.2500  0.6742  1
]