data_[Br12O16F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8549]
_cell_length_b [8.3931]
_cell_length_c [9.0820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Br3(O2F)2]
_chemical_formula_sum '[Br12 O16 F8]'
_cell_volume [711.4596]
_cell_formula_units_Z [4]
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
[
  Br  Br0  8  0.0977  0.1405  0.6208  1
  Br  Br1  4  0.0000  0.4637  0.7500  1
  O  O2  8  0.0688  0.0766  0.9521  1
  O  O3  8  0.1366  0.3002  0.7790  1
  F  F4  8  0.1163  0.3696  0.2511  1
]