data_[Ba24Na40Br96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.0530]
_cell_length_b [18.0530]
_cell_length_c [18.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ba3Na5Br12]
_chemical_formula_sum '[Ba24 Na40 Br96]'
_cell_volume [5883.6637]
_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
  Na  Na1  24  0.0000  0.2500  0.3750  1
  Na  Na2  16  0.0000  0.0000  0.0000  1
  Br  Br3  96  0.0232  0.0657  0.6528  1
]