data_[Nb2Cu1O6]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8171]
_cell_length_b [5.1210]
_cell_length_c [6.4834]
_cell_angle_alpha [66.7319]
_cell_angle_beta [77.3809]
_cell_angle_gamma [71.0703]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2CuO6]
_chemical_formula_sum '[Nb2 Cu1 O6]'
_cell_volume [109.5329]
_cell_formula_units_Z [1]
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  0.1777  0.2827  0.3500  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  O  O2  2  0.0174  0.6919  0.2902  1
  O  O3  2  0.2685  0.2138  0.0856  1
  O  O4  2  0.3107  0.8188  0.5718  1
]