data_[Nb4Cu4O16]
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 [12.4828]
_cell_length_b [3.9140]
_cell_length_c [6.6763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCuO4]
_chemical_formula_sum '[Nb4 Cu4 O16]'
_cell_volume [310.2911]
_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  0.1047  0.0000  0.7324  1.0
  Cu  Cu1  4  0.2028  0.0000  0.3205  1.0
  O  O2  4  0.0544  0.0000  0.3660  1.0
  O  O3  4  0.1392  0.5000  0.7014  1.0
  O  O4  4  0.1403  0.0000  0.0166  1.0
  O  O5  4  0.2375  0.5000  0.3606  1.0
]