data_[Br2F4]
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 [P1]
_cell_length_a [4.7263]
_cell_length_b [5.1035]
_cell_length_c [5.5921]
_cell_angle_alpha [87.6458]
_cell_angle_beta [77.0385]
_cell_angle_gamma [80.5476]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BrF2]
_chemical_formula_sum '[Br2 F4]'
_cell_volume [129.6619]
_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
[
  Br  Br0  1  0.2770  0.6680  0.9382  1
  Br  Br1  1  0.8067  0.9615  0.2341  1
  F  F2  1  0.0300  0.9523  0.4620  1
  F  F3  1  0.0413  0.4314  0.8885  1
  F  F4  1  0.5109  0.1806  0.4373  1
  F  F5  1  0.5411  0.9639  0.9853  1
]