data_Ta2TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   144.5
_cell_angle_beta   129.86
_cell_angle_gamma   62.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiNi
_chemical_formula_sum   'Ta2 Ti1 Ni1'
_cell_volume   65.06
_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
  Ta  Ta1  1  0.0  0.24  0.17  1.0
  Ta  Ta2  1  0.61  0.0  0.34  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.51  1.0

data_Ta2TiNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.48
_cell_length_c   5.28
_cell_angle_alpha   115.07
_cell_angle_beta   107.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiNi
_chemical_formula_sum   'Ta2 Ti1 Ni1'
_cell_volume   65.06
_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
  Ta  Ta0  1  0.0  0.34  0.73  1.0
  Ta  Ta1  1  0.76  0.93  0.93  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.51  0.51  1.0

Ta Ta Ti Ni
Ta Ta Ti Ni 0 2 o o o 1 3 + o o 
TiTaTaNi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one tantalum;titanium molecule and one TaNi cluster. In the TaNi cluster, Ta(2) is bonded in a single-bond geometry to one Ni(1) atom. The Ta(2)-Ni(1) bond length is 1.63 Å. Ni(1) is bonded in a distorted single-bond geometry to one Ta(2) atom.