data_[Nb4O4F12]
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 [C2]
_cell_length_a [9.8909]
_cell_length_b [6.1416]
_cell_length_c [5.4048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NbOF3]
_chemical_formula_sum '[Nb4 O4 F12]'
_cell_volume [328.1775]
_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  2  0.0000  0.3305  0.5000  1.0
  Nb  Nb1  2  0.0000  0.6362  0.0000  1.0
  O  O2  4  0.0937  0.4244  0.2126  1.0
  F  F3  4  0.1158  0.5970  0.6850  1.0
  F  F4  4  0.1245  0.1296  0.6316  1.0
  F  F5  4  0.1321  0.8554  0.0617  1.0
]