data_[Nb3O6]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1672]
_cell_length_b [5.2561]
_cell_length_c [5.4996]
_cell_angle_alpha [101.5830]
_cell_angle_beta [105.7447]
_cell_angle_gamma [116.0045]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbO2]
_chemical_formula_sum '[Nb3 O6]'
_cell_volume [120.0570]
_cell_formula_units_Z [3]
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  0.3466  0.2125  0.4840  1.0
  Nb  Nb1  1  0.5000  0.0000  0.0000  1.0
  O  O2  2  0.1018  0.9340  0.7192  1.0
  O  O3  2  0.3065  0.7999  0.2397  1.0
  O  O4  2  0.4337  0.6079  0.7535  1.0
]