data_[Ba40I24F96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.1519]
_cell_length_b [16.1519]
_cell_length_c [16.1519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ba5(IF4)3]
_chemical_formula_sum '[Ba40 I24 F96]'
_cell_volume [4213.7335]
_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  0.3750  1
  Ba  Ba1  16  0.0000  0.0000  0.0000  1
  I  I2  24  0.0000  0.2500  0.1250  1
  F  F3  96  0.0485  0.0721  0.6357  1
]