data_[Nb2Cu2O6F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  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 [3.8476]
_cell_length_b [6.6482]
_cell_length_c [6.8277]
_cell_angle_alpha [67.3159]
_cell_angle_beta [80.0734]
_cell_angle_gamma [86.7111]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbCuO3F]
_chemical_formula_sum '[Nb2 Cu2 O6 F2]'
_cell_volume [158.7176]
_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  0.2703  0.2174  0.8393  1.0
  Cu  Cu1  2  0.2951  0.8063  0.6472  1.0
  O  O2  2  0.2457  0.8552  0.0820  1.0
  O  O3  2  0.2919  0.5085  0.6955  1.0
  O  O4  2  0.3346  0.1089  0.6091  1.0
  F  F5  2  0.1596  0.2449  0.1472  1.0
]