data_[Nb4O8F4]
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 [Ima2]
_cell_length_a [5.6976]
_cell_length_b [5.7179]
_cell_length_c [7.8767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [NbO2F]
_chemical_formula_sum '[Nb4 O8 F4]'
_cell_volume [256.6130]
_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
[
  Nb  Nb0  4  0.2500  0.2211  0.6107  1.0
  O  O1  4  0.0000  0.0000  0.5913  1.0
  O  O2  4  0.2500  0.2428  0.8436  1.0
  F  F3  4  0.0000  0.0000  0.0941  1.0
]