data_[Nb2Br2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.2414]
_cell_length_b [5.8152]
_cell_length_c [18.0825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbBrF3]
_chemical_formula_sum '[Nb2 Br2 F6]'
_cell_volume [551.1506]
_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
[
  Nb  Nb0  2  0.1192  0.0000  0.4825  1
  Br  Br1  2  0.2930  0.0000  0.6077  1
  F  F2  4  0.4055  0.2239  0.4373  1
  F  F3  2  0.2970  0.5000  0.5353  1
]