data_[B2Br2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.4899]
_cell_length_b [4.4696]
_cell_length_c [19.2322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BBrO]
_chemical_formula_sum '[B2 Br2 O2]'
_cell_volume [385.9454]
_cell_formula_units_Z [2]
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
[
  B  B0  2  0.4261  0.2029  0.5280  1
  Br  Br1  2  0.2049  0.0860  0.6100  1
  O  O2  2  0.4551  0.5042  0.5179  1
]