data_LiTi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   2.95
_cell_angle_alpha   103.22
_cell_angle_beta   103.22
_cell_angle_gamma   119.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Sb
_chemical_formula_sum   'Li1 Ti2 Sb1'
_cell_volume   72.73
_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
  Ti  Ti2  1  0.74  0.56  0.31  1.0
  Ti  Ti3  1  0.74  0.44  0.31  1.0
  Sb  Sb1  1  0.83  0.0  0.0  1.0

data_LiTi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.06
_cell_length_c   5.65
_cell_angle_alpha   115.38
_cell_angle_beta   103.22
_cell_angle_gamma   94.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Sb
_chemical_formula_sum   'Li1 Ti2 Sb1'
_cell_volume   72.73
_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
  Ti  Ti1  1  0.76  0.44  0.19  1.0
  Ti  Ti2  1  0.87  0.56  0.3  1.0
  Sb  Sb3  1  0.0  0.0  0.83  1.0

Li Ti Ti Sb
LiTi2Sb crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiTi2Sb cluster. Li(1) is bonded in a single-bond geometry to one Ti(1) and one Sb(1) atom. The Li(1)-Ti(1) bond length is 2.29 Å. The Li(1)-Sb(1) bond length is 0.94 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Li(1) and one Ti(2) atom. The Ti(1)-Ti(2) bond length is 0.63 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(1) atom. Sb(1) is bonded in a single-bond geometry to one Li(1) atom.