data_[Ba6In45Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.9373]
_cell_length_b [10.9373]
_cell_length_c [16.6620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2In15Bi2]
_chemical_formula_sum '[Ba6 In45 Bi6]'
_cell_volume [1726.1378]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3422  1.0
  In  In1  18  0.0000  0.2930  0.0000  1.0
  In  In2  18  0.0087  0.5044  0.1448  1.0
  In  In3  9  0.0000  0.5000  0.5000  1.0
  Bi  Bi4  6  0.0000  0.0000  0.1157  1.0
]