data_[Br1Cl2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7841]
_cell_length_b [5.8072]
_cell_length_c [6.2294]
_cell_angle_alpha [69.1081]
_cell_angle_beta [68.5340]
_cell_angle_gamma [74.5116]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Br(ClO)2]
_chemical_formula_sum '[Br1 Cl2 O2]'
_cell_volume [148.6050]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Cl  Cl1  2  0.2557  0.6587  0.7873  1
  O  O2  2  0.1531  0.6752  0.0483  1
]