data_NbCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   55.58
_cell_angle_beta   55.58
_cell_angle_gamma   55.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuO3
_chemical_formula_sum   'Nb2 Cu2 O6'
_cell_volume   112.7
_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  Nb2  1  0.0  0.0  0.07  1.0
  Nb  Nb3  1  0.0  0.0  0.14  1.0
  Cu  Cu0  1  0.0  0.0  0.16  1.0
  Cu  Cu1  1  0.0  0.0  0.05  1.0
  O  O4  1  0.99  0.4  0.99  1.0
  O  O5  1  0.89  0.92  0.99  1.0
  O  O6  1  0.12  0.68  0.99  1.0
  O  O7  1  0.88  0.32  0.22  1.0
  O  O8  1  0.11  0.08  0.22  1.0
  O  O9  1  0.01  0.6  0.22  1.0

data_NbCuO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.62
_cell_angle_alpha   62.21
_cell_angle_beta   62.21
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbCuO3
_chemical_formula_sum   'Nb2 Cu2 O6'
_cell_volume   112.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.0  0.47  0.03  1.0
  Cu  Cu1  2  0.0  0.44  0.06  1.0
  O  O2  2  0.08  0.62  0.7  1.0
  O  O3  2  0.32  0.62  0.68  1.0
  O  O4  2  0.4  0.38  0.73  1.0

Nb Nb Cu Cu O O O O O O