data_Li3Ti2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.01
_cell_angle_alpha   103.09
_cell_angle_beta   103.09
_cell_angle_gamma   25.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti2CuO6
_chemical_formula_sum   'Li3 Ti2 Cu1 O6'
_cell_volume   113.75
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.51  0.0  0.91  1.0
  Li  Li2  1  0.28  0.0  0.94  1.0
  Ti  Ti3  1  0.29  0.0  0.05  1.0
  Ti  Ti4  1  0.49  0.0  0.8  1.0
  Cu  Cu5  1  0.3  0.0  0.92  1.0
  O  O6  1  0.3  0.0  0.25  1.0
  O  O7  1  0.18  0.0  0.34  1.0
  O  O8  1  0.49  0.0  0.6  1.0
  O  O9  1  0.67  0.0  0.49  1.0
  O  O10  1  0.11  0.0  0.36  1.0
  O  O11  1  0.61  0.0  0.51  1.0

data_Li3Ti2CuO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   6.01
_cell_length_c   6.75
_cell_angle_alpha   103.09
_cell_angle_beta   102.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti2CuO6
_chemical_formula_sum   'Li3 Ti2 Cu1 O6'
_cell_volume   113.75
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.0  0.91  0.51  1.0
  Li  Li2  1  0.0  0.94  0.28  1.0
  Ti  Ti3  1  0.0  0.05  0.29  1.0
  Ti  Ti4  1  0.0  0.8  0.49  1.0
  Cu  Cu5  1  0.0  0.92  0.3  1.0
  O  O6  1  0.0  0.25  0.3  1.0
  O  O7  1  0.0  0.34  0.18  1.0
  O  O8  1  0.0  0.36  0.11  1.0
  O  O9  1  0.0  0.49  0.67  1.0
  O  O10  1  0.0  0.51  0.61  1.0
  O  O11  1  0.0  0.6  0.49  1.0

Li Li Li Ti Ti Cu O O O O O O
Li Li Li Ti Ti Cu O O O O O O 0 3 o o o 0 5 o o - 0 2 o o - 0 10 o o o 0 7 o o o 0 6 o o o 1 4 o o o 2 5 o o o 2 3 o o + 3 5 o o - 3 6 o o o 4 8 o o o 6 7 o o o 7 10 o o o 8 11 o o o 9 11 o o o 