data_Li6Ti7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.41
_cell_length_b   10.41
_cell_length_c   10.41
_cell_angle_alpha   29.51
_cell_angle_beta   29.51
_cell_angle_gamma   29.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Ti7
_chemical_formula_sum   'Li6 Ti7'
_cell_volume   242.26
_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  0.61  1.0
  Li  Li1  1  0.0  0.0  0.23  1.0
  Li  Li2  1  0.0  0.0  0.49  1.0
  Li  Li3  1  0.0  0.0  0.35  1.0
  Li  Li4  1  0.0  0.0  0.98  1.0
  Li  Li5  1  0.0  0.0  0.87  1.0
  Ti  Ti6  1  0.0  0.53  0.12  1.0
  Ti  Ti7  1  0.33  0.23  0.12  1.0
  Ti  Ti8  1  0.67  0.23  0.12  1.0
  Ti  Ti9  1  0.0  0.47  0.73  1.0
  Ti  Ti10  1  0.33  0.77  0.73  1.0
  Ti  Ti11  1  0.67  0.77  0.73  1.0
  Ti  Ti12  1  0.0  0.0  0.0  1.0

data_Li6Ti7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   10.41
_cell_angle_alpha   75.24
_cell_angle_beta   75.24
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Ti7
_chemical_formula_sum   'Li6 Ti7'
_cell_volume   242.26
_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  0.02  0.98  1.0
  Li  Li1  1  0.0  0.13  0.87  1.0
  Li  Li2  1  0.0  0.39  0.61  1.0
  Li  Li3  1  0.0  0.51  0.49  1.0
  Li  Li4  1  0.0  0.65  0.35  1.0
  Li  Li5  1  0.0  0.77  0.23  1.0
  Ti  Ti6  1  0.0  0.0  0.0  1.0
  Ti  Ti7  1  0.23  0.27  0.17  1.0
  Ti  Ti8  1  0.23  0.27  0.83  1.0
  Ti  Ti9  1  0.47  0.88  0.65  1.0
  Ti  Ti10  1  0.53  0.27  0.2  1.0
  Ti  Ti11  1  0.77  0.88  0.02  1.0
  Ti  Ti12  1  0.77  0.88  0.68  1.0

Li Li Li Li Li Li Ti Ti Ti Ti Ti Ti Ti
Li6Ti7 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one Li(3), one Li(6), one Ti(5), two equivalent Ti(1), and two equivalent Ti(2) atoms. The Li(1)-Li(3) bond length is 1.24 Å. The Li(1)-Li(6) bond length is 2.66 Å. The Li(1)-Ti(5) bond length is 2.60 Å. There is one shorter (2.60 Å) and one longer (2.76 Å) Li(1)-Ti(1) bond length. There is one shorter (2.48 Å) and one longer (3.33 Å) Li(1)-Ti(2) bond length. In the second Li site, Li(2) is bonded to one Li(4), one Ti(3), one Ti(7), two equivalent Ti(4), and two equivalent Ti(6) atoms to form distorted corner-sharing LiLiTi6 pentagonal bipyramids. The Li(2)-Li(4) bond length is 1.24 Å. The Li(2)-Ti(3) bond length is 2.60 Å. The Li(2)-Ti(7) bond length is 2.44 Å. There is one shorter (2.60 Å) and one longer (2.76 Å) Li(2)-Ti(4) bond length. There is one shorter (2.48 Å) and one longer (3.33 Å) Li(2)-Ti(6) bond length. In the third Li site, Li(3) is bonded in a distorted linear geometry to one Li(1) and one Li(4) atom. The Li(3)-Li(4) bond length is 1.46 Å. In the fourth Li site, Li(4) is bonded in a distorted linear geometry to one Li(2) and one Li(3) atom. In the fifth Li site, Li(5) is bonded in a single-bond geometry to one Li(6), one Ti(3), and one Ti(7) atom. The Li(5)-Li(6) bond length is 1.14 Å. The Li(5)-Ti(3) bond length is 1.65 Å. The Li(5)-Ti(7) bond length is 0.23 Å. In the sixth Li site, Li(6) is bonded in a distorted water-like geometry to one Li(1), one Li(5), and one Ti(5) atom. The Li(6)-Ti(5) bond length is 1.65 Å. There are seven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to two equivalent Li(1) and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 1.69 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Li(1) and one Ti(1) atom. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(5), and one Ti(7) atom. The Ti(3)-Ti(7) bond length is 1.59 Å. In the fourth Ti site, Ti(4) is bonded in a 2-coordinate geometry to two equivalent Li(2) and one Ti(6) atom. The Ti(4)-Ti(6) bond length is 1.69 Å. In the fifth Ti site, Ti(5) is bonded in a single-bond geometry to one Li(1) and one Li(6) atom. In the sixth Ti site, Ti(6) is bonded in a 2-coordinate geometry to two equivalent Li(2) and one Ti(4) atom. In the seventh Ti site, Ti(7) is bonded in a single-bond geometry to one Li(2), one Li(5), and one Ti(3) atom.