data_[H4Br4F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.4719]
_cell_length_b [9.3766]
_cell_length_c [3.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [HBrF2]
_chemical_formula_sum '[H4 Br4 F8]'
_cell_volume [275.5433]
_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
[
  H  H0  4  0.0057  0.4907  0.6081  1.0
  Br  Br1  4  0.0658  0.0887  0.0007  1.0
  F  F2  4  0.0449  0.4407  0.8272  1.0
  F  F3  4  0.1676  0.2144  0.3170  1.0
]