data_[Nb8Cu8O24]
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 [C2/m]
_cell_length_a [9.7288]
_cell_length_b [8.7348]
_cell_length_c [6.8718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCuO3]
_chemical_formula_sum '[Nb8 Cu8 O24]'
_cell_volume [583.9082]
_cell_formula_units_Z [8]
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  0.0000  0.2014  0.0000  1.0
  Nb  Nb1  4  0.2492  0.0000  0.7777  1.0
  Cu  Cu2  4  0.0000  0.1525  0.5000  1.0
  Cu  Cu3  4  0.2155  0.0000  0.2962  1.0
  O  O4  8  0.0920  0.1624  0.7412  1.0
  O  O5  8  0.1317  0.3382  0.1070  1.0
  O  O6  4  0.1292  0.0000  0.0567  1.0
  O  O7  4  0.1938  0.5000  0.4740  1.0
]