data_[Nb2O2F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [3.9975]
_cell_length_b [3.9975]
_cell_length_c [8.3202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [NbOF2]
_chemical_formula_sum '[Nb2 O2 F4]'
_cell_volume [132.9607]
_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  0.0000  0.0000  0.0000  1
  O  O1  2  0.0000  0.5000  0.5000  1
  F  F2  2  0.0000  0.0000  0.2500  1
  F  F3  2  0.0000  0.5000  0.0000  1
]