data_[Br1F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [2.8695]
_cell_length_b [4.2343]
_cell_length_c [4.6643]
_cell_angle_alpha [79.4093]
_cell_angle_beta [73.4487]
_cell_angle_gamma [83.7791]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BrF2]
_chemical_formula_sum '[Br1 F2]'
_cell_volume [53.3053]
_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  0.5000  0.0000  1.0
  F  F1  2  0.1836  0.2202  0.7125  1.0
]