data_[Ba18Bi12]
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 [C2/m]
_cell_length_a [20.4591]
_cell_length_b [5.6197]
_cell_length_c [13.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Bi2]
_chemical_formula_sum '[Ba18 Bi12]'
_cell_volume [1523.6081]
_cell_formula_units_Z [6]
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  0.0219  0.5000  0.6592  1.0
  Ba  Ba1  4  0.1343  0.0000  0.2955  1.0
  Ba  Ba2  4  0.1728  0.0000  0.9769  1.0
  Ba  Ba3  4  0.2010  0.0000  0.6325  1.0
  Ba  Ba4  2  0.0000  0.5000  0.0000  1.0
  Bi  Bi5  4  0.0328  0.0000  0.8132  1.0
  Bi  Bi6  4  0.1439  0.5000  0.4862  1.0
  Bi  Bi7  4  0.1768  0.5000  0.1405  1.0
]