data_Li3Ti(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   5.66
_cell_angle_alpha   115.81
_cell_angle_beta   115.81
_cell_angle_gamma   55.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti(CuO2)4
_chemical_formula_sum   'Li3 Ti1 Cu4 O8'
_cell_volume   155.33
_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  0.34  0.56  0.47  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.34  0.44  0.47  1.0
  Ti  Ti3  1  0.07  0.0  0.47  1.0
  Cu  Cu4  1  0.47  0.0  0.0  1.0
  Cu  Cu5  1  0.61  0.0  0.47  1.0
  Cu  Cu6  1  0.73  0.56  0.0  1.0
  Cu  Cu7  1  0.73  0.44  0.0  1.0
  O  O8  1  0.76  0.0  0.67  1.0
  O  O9  1  0.99  0.34  0.33  1.0
  O  O10  1  0.99  0.66  0.33  1.0
  O  O11  1  0.19  0.0  0.65  1.0
  O  O12  1  0.95  0.0  0.28  1.0
  O  O13  1  0.15  0.34  0.6  1.0
  O  O14  1  0.15  0.66  0.6  1.0
  O  O15  1  0.39  0.0  0.26  1.0

data_Li3Ti(CuO2)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.66
_cell_length_b   5.76
_cell_length_c   6.18
_cell_angle_alpha   117.79
_cell_angle_beta   115.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti(CuO2)4
_chemical_formula_sum   'Li3 Ti1 Cu4 O8'
_cell_volume   155.33
_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  0.53  0.44  0.1  1.0
  Li  Li2  1  0.53  0.56  0.22  1.0
  Ti  Ti3  1  0.53  0.0  0.93  1.0
  Cu  Cu4  1  0.0  0.0  0.53  1.0
  Cu  Cu5  1  0.0  0.44  0.71  1.0
  Cu  Cu6  1  0.0  0.56  0.83  1.0
  Cu  Cu7  1  0.53  0.0  0.39  1.0
  O  O8  1  0.33  0.0  0.24  1.0
  O  O9  1  0.35  0.0  0.81  1.0
  O  O10  1  0.4  0.34  0.18  1.0
  O  O11  1  0.4  0.66  0.51  1.0
  O  O12  1  0.67  0.34  0.34  1.0
  O  O13  1  0.67  0.66  0.67  1.0
  O  O14  1  0.72  0.0  0.05  1.0
  O  O15  1  0.74  0.0  0.61  1.0

Li Li Li Ti Cu Cu Cu Cu O O O O O O O O
Li Li Li Ti Cu Cu Cu Cu O O O O O O O O 0 2 o o o 0 10 - o o 0 14 o o o 1 8 - o - 1 12 - o o 1 9 - o o 2 14 o o o 3 12 - o o 3 11 o o o 4 11 o o - 4 15 o o o 5 15 o o o 5 8 o o o 6 7 o o o 9 13 + o o 10 14 + o o 
Li3Ti(CuO2)4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one O(3) and one O(7) atom. The Li(1)-O(3) bond length is 1.75 Å. The Li(1)-O(7) bond length is 1.35 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one Cu(4), one O(1), one O(2), one O(5), one O(7), and one O(8) atom. The Li(2)-Cu(4) bond length is 2.25 Å. The Li(2)-O(1) bond length is 1.83 Å. The Li(2)-O(2) bond length is 2.09 Å. The Li(2)-O(5) bond length is 1.74 Å. The Li(2)-O(7) bond length is 2.43 Å. The Li(2)-O(8) bond length is 2.22 Å. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one O(3), one O(6), and one O(7) atom. The Li(3)-O(3) bond length is 1.80 Å. The Li(3)-O(6) bond length is 2.08 Å. The Li(3)-O(7) bond length is 1.36 Å. Ti(1) is bonded in a linear geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Ti(1)-O(3) bond length is 2.15 Å. The Ti(1)-O(4) bond length is 0.98 Å. The Ti(1)-O(5) bond length is 0.98 Å. The Ti(1)-O(6) bond length is 2.15 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a bent 120 degrees geometry to one O(4) and one O(8) atom. The Cu(1)-O(4) bond length is 1.97 Å. The Cu(1)-O(8) bond length is 1.75 Å. In the second Cu site, Cu(2) is bonded in a distorted linear geometry to one O(1), one O(3), and one O(8) atom. The Cu(2)-O(1) bond length is 1.12 Å. The Cu(2)-O(3) bond length is 2.28 Å. The Cu(2)-O(8) bond length is 1.33 Å. In the third Cu site, Cu(3) is bonded in a distorted water-like geometry to one Cu(4) and one O(3) atom. The Cu(3)-Cu(4) bond length is 0.74 Å. The Cu(3)-O(3) bond length is 1.99 Å. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one Li(2), one Cu(3), one O(1), and one O(2) atom. The Cu(4)-O(1) bond length is 2.51 Å. The Cu(4)-O(2) bond length is 1.93 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(2), one Cu(2), and one Cu(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Cu(4), and one O(6) atom. The O(2)-O(6) bond length is 1.42 Å. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Ti(1), one Cu(2), one Cu(3), and one O(7) atom. The O(3)-O(7) bond length is 1.42 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ti(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(2) and one Ti(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one Ti(1), and one O(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), one Li(3), and one O(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Li(2), one Cu(1), and one Cu(2) atom.