data_[Ba8Br16O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.4357]
_cell_length_b [13.7673]
_cell_length_c [8.0814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ba(BrO3)2]
_chemical_formula_sum '[Ba8 Br16 O48]'
_cell_volume [1383.5972]
_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  8  0.0000  0.0000  0.2508  1.0
  Br  Br1  16  0.0555  0.2287  0.9401  1.0
  O  O2  16  0.0202  0.3696  0.4848  1.0
  O  O3  16  0.0393  0.1926  0.3709  1.0
  O  O4  16  0.1236  0.4471  0.0224  1.0
]