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 [9.4919]
_cell_length_b [8.4389]
_cell_length_c [6.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCuO3]
_chemical_formula_sum '[Nb8 Cu8 O24]'
_cell_volume [536.6310]
_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  0.2021  0.5000  1
  Nb  Nb1  4  0.2452  0.5000  0.2489  1
  Cu  Cu2  4  0.0000  0.1626  0.0000  1
  Cu  Cu3  4  0.2273  0.0000  0.2154  1
  O  O4  8  0.1020  0.1692  0.7697  1
  O  O5  8  0.1295  0.3397  0.3840  1
  O  O6  4  0.1288  0.0000  0.4445  1
  O  O7  4  0.1632  0.5000  0.9986  1
]