data_[Ba24Al8Bi24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [21.8320]
_cell_length_b [7.3982]
_cell_length_c [14.5262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba3AlBi3]
_chemical_formula_sum '[Ba24 Al8 Bi24]'
_cell_volume [2346.2543]
_cell_formula_units_Z [8]
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  16  0.1741  0.1992  0.6278  1
  Ba  Ba1  8  0.0000  0.1906  0.3557  1
  Al  Al2  8  0.0858  0.0000  0.0000  1
  Bi  Bi3  16  0.1600  0.2050  0.8782  1
  Bi  Bi4  8  0.0000  0.2055  0.1053  1
]