# generated using pymatgen
data_Ti2Nb2(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49733489
_cell_length_b   6.49733489
_cell_length_c   7.52828692
_cell_angle_alpha   55.11784816
_cell_angle_beta   55.11784816
_cell_angle_gamma   70.95443534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Nb2(CuO4)3
_chemical_formula_sum   'Ti2 Nb2 Cu3 O12'
_cell_volume   213.86694353
_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  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.50000000  1.0
  Nb  Nb2  1  0.50000000  0.00000000  0.00000000  1.0
  Nb  Nb3  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.18356900  0.18356900  0.50517500  1.0
  O  O8  1  0.86940500  0.50721400  0.31329400  1.0
  O  O9  1  0.49278600  0.13059500  0.68670600  1.0
  O  O10  1  0.31369900  0.69009400  0.81707100  1.0
  O  O11  1  0.69009400  0.31369900  0.81707100  1.0
  O  O12  1  0.17810700  0.17810700  0.13454900  1.0
  O  O13  1  0.82189300  0.82189300  0.86545100  1.0
  O  O14  1  0.30990600  0.68630100  0.18292900  1.0
  O  O15  1  0.68630100  0.30990600  0.18292900  1.0
  O  O16  1  0.50721400  0.86940500  0.31329400  1.0
  O  O17  1  0.13059500  0.49278600  0.68670600  1.0
  O  O18  1  0.81643100  0.81643100  0.49482500  1.0