data_[Br4F4]
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 [P2_1/c]
_cell_length_a [6.5704]
_cell_length_b [3.8894]
_cell_length_c [7.8278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BrF]
_chemical_formula_sum '[Br4 F4]'
_cell_volume [192.4167]
_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  4  0.1558  0.5230  0.2901  1.0
  F  F1  4  0.3780  0.2084  0.3486  1.0
]