data_[Nb4Cu4O12]
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 [P2_1/c]
_cell_length_a [5.6039]
_cell_length_b [5.1737]
_cell_length_c [7.7285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbCuO3]
_chemical_formula_sum '[Nb4 Cu4 O12]'
_cell_volume [223.2747]
_cell_formula_units_Z [4]
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  4  0.2437  0.7346  0.7170  1
  Cu  Cu1  4  0.2639  0.2365  0.9951  1
  O  O2  4  0.0639  0.0550  0.8099  1
  O  O3  4  0.2507  0.6220  0.9922  1
  O  O4  4  0.4481  0.0661  0.1902  1
]