data_[B2Br2F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0873]
_cell_length_b [5.4454]
_cell_length_c [6.8663]
_cell_angle_alpha [78.1546]
_cell_angle_beta [82.4925]
_cell_angle_gamma [82.0368]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BBrF]
_chemical_formula_sum '[B2 Br2 F2]'
_cell_volume [147.3010]
_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  0.0544  0.5335  0.6073  1
  Br  Br1  2  0.3491  0.2906  0.7725  1
  F  F2  2  0.0512  0.2505  0.3320  1
]