data_[Ba24Br16O16]
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 [P2_1/c]
_cell_length_a [12.7737]
_cell_length_b [10.6966]
_cell_length_c [14.4215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3(BrO)2]
_chemical_formula_sum '[Ba24 Br16 O16]'
_cell_volume [1826.3105]
_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  4  0.0103  0.1810  0.6314  1
  Ba  Ba1  4  0.0924  0.5839  0.6235  1
  Ba  Ba2  4  0.2084  0.6090  0.3599  1
  Ba  Ba3  4  0.3392  0.5252  0.9209  1
  Ba  Ba4  4  0.4235  0.0561  0.7241  1
  Ba  Ba5  4  0.4353  0.1582  0.0162  1
  Br  Br6  4  0.1514  0.2276  0.8789  1
  Br  Br7  4  0.1524  0.5677  0.1102  1
  Br  Br8  4  0.3205  0.1272  0.2007  1
  Br  Br9  4  0.3824  0.7339  0.5972  1
  O  O10  4  0.0422  0.6029  0.4288  1
  O  O11  4  0.1554  0.6614  0.8181  1
  O  O12  4  0.4024  0.5224  0.3819  1
  O  O13  4  0.4724  0.1076  0.5721  1
]