data_LiTi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   136.44
_cell_angle_beta   136.44
_cell_angle_gamma   63.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Ni
_chemical_formula_sum   'Li1 Ti2 Ni1'
_cell_volume   57.11
_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  0.0  0.0  0.22  1.0
  Ti  Ti3  1  0.0  0.84  0.11  1.0
  Ni  Ni1  1  0.84  0.0  0.11  1.0

data_LiTi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   4.96
_cell_angle_alpha   111.78
_cell_angle_beta   111.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Ni
_chemical_formula_sum   'Li1 Ti2 Ni1'
_cell_volume   57.11
_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  0.73  0.84  0.73  1.0
  Ti  Ti2  1  0.78  0.0  0.78  1.0
  Ni  Ni3  1  0.89  0.0  0.73  1.0

Li Ti Ti Ni
Li Ti Ti Ni 0 3 - o o 0 2 o - o 0 1 o o o 1 3 - o o 1 2 o - o 
LiTi2Ni is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiTi2Ni cluster. Li(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ni(1) atom. The Li(1)-Ti(1) bond length is 1.09 Å. The Li(1)-Ti(2) bond length is 1.25 Å. The Li(1)-Ni(1) bond length is 1.25 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Li(1), one Ti(2), and one Ni(1) atom. The Ti(1)-Ti(2) bond length is 0.55 Å. The Ti(1)-Ni(1) bond length is 0.55 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Li(1) and one Ti(1) atom. Ni(1) is bonded in a single-bond geometry to one Li(1) and one Ti(1) atom.