data_[Ba24Al16O96]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [14.3111]
_cell_length_b [14.3111]
_cell_length_c [14.3111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ba3Al2O12]
_chemical_formula_sum '[Ba24 Al16 O96]'
_cell_volume [2931.0120]
_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  24  0.0000  0.2500  0.1250  1
  Al  Al1  16  0.0000  0.0000  0.0000  1
  O  O2  96  0.0101  0.0539  0.6182  1
]