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 [P-1]
_cell_length_a [6.3555]
_cell_length_b [7.9017]
_cell_length_c [8.8658]
_cell_angle_alpha [101.0292]
_cell_angle_beta [108.6191]
_cell_angle_gamma [109.5060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbOF3]
_chemical_formula_sum '[Nb4 O4 F12]'
_cell_volume [374.9471]
_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  0.3535  0.1071  0.3705  1.0
  Nb  Nb1  2  0.4864  0.4662  0.7915  1.0
  O  O2  2  0.4240  0.2806  0.6036  1.0
  O  O3  2  0.4443  0.3068  0.2943  1.0
  F  F4  2  0.0146  0.0325  0.3074  1.0
  F  F5  2  0.1675  0.4266  0.0920  1.0
  F  F6  2  0.1717  0.4656  0.7426  1.0
  F  F7  2  0.3116  0.8888  0.5021  1.0
  F  F8  2  0.3122  0.9097  0.1891  1.0
  F  F9  2  0.4453  0.3237  0.9500  1.0
]