# generated using pymatgen
data_Ti3Nb(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47557776
_cell_length_b   6.47557776
_cell_length_c   6.47557719
_cell_angle_alpha   109.65686923
_cell_angle_beta   109.65686923
_cell_angle_gamma   109.65686453
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb(CuO4)3
_chemical_formula_sum   'Ti3 Nb1 Cu3 O12'
_cell_volume   207.58322439
_cell_formula_units_Z   1
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  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti2  1  0.00000000  0.50000000  0.00000000  1.0
  Nb  Nb3  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.82005600  0.13359400  0.31340500  1.0
  O  O8  1  0.49188600  0.31200700  0.17574300  1.0
  O  O9  1  0.86640600  0.68659500  0.17994400  1.0
  O  O10  1  0.68659500  0.17994400  0.86640600  1.0
  O  O11  1  0.31200700  0.17574300  0.49188600  1.0
  O  O12  1  0.82425700  0.50811400  0.68799300  1.0
  O  O13  1  0.17574300  0.49188600  0.31200700  1.0
  O  O14  1  0.31340500  0.82005600  0.13359400  1.0
  O  O15  1  0.68799300  0.82425700  0.50811400  1.0
  O  O16  1  0.13359400  0.31340500  0.82005600  1.0
  O  O17  1  0.50811400  0.68799300  0.82425700  1.0
  O  O18  1  0.17994400  0.86640600  0.68659500  1.0