data_[Ti9Nb3Cu9O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [R-3]
_cell_length_a [10.5867]
_cell_length_b [10.5867]
_cell_length_c [6.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti3Nb(CuO4)3]
_chemical_formula_sum '[Ti9 Nb3 Cu9 O36]'
_cell_volume [622.7497]
_cell_formula_units_Z [3]
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
[
  Ti  Ti0  9  0.0000  0.5000  0.5000  1.0
  Nb  Nb1  3  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  9  0.0000  0.5000  0.0000  1.0
  O  O3  18  0.0145  0.1653  0.6735  1.0
  O  O4  18  0.0446  0.2690  0.0890  1.0
]