data_[Hf2Br2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.2476]
_cell_length_b [5.2142]
_cell_length_c [5.1234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HfBrF3]
_chemical_formula_sum '[Hf2 Br2 F6]'
_cell_volume [166.8993]
_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
[
  Hf  Hf0  2  0.0000  0.5769  0.1921  1
  Br  Br1  2  0.0000  0.0888  0.3922  1
  F  F2  4  0.2465  0.4075  0.9504  1
  F  F3  2  0.0000  0.7887  0.8929  1
]