data_[Nb2Fe2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.8469]
_cell_length_b [7.3944]
_cell_length_c [4.0352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbFeO3]
_chemical_formula_sum '[Nb2 Fe2 O6]'
_cell_volume [106.8998]
_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  0.5000  0.0000  0.5000  1
  Fe  Fe1  2  0.0551  0.2500  0.0820  1
  O  O2  2  0.0000  0.0000  0.0000  1
  O  O3  2  0.3265  0.2500  0.6775  1
  O  O4  2  0.3385  0.7500  0.6821  1
]