data_TiAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   7.47
_cell_length_c   2.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi
_chemical_formula_sum   'Ti3 Al3 Ni3'
_cell_volume   128.13
_cell_formula_units_Z   3
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
  Ti  Ti6  1  0.0  0.0  0.0  1.0
  Ti  Ti7  1  0.0  0.31  0.32  1.0
  Ti  Ti8  1  0.74  0.16  0.32  1.0
  Al  Al0  1  0.8  0.0  0.0  1.0
  Al  Al1  1  0.6  0.16  0.0  1.0
  Al  Al2  1  0.34  0.31  0.0  1.0
  Ni  Ni3  1  0.32  0.0  0.32  1.0
  Ni  Ni4  1  0.84  0.01  0.32  1.0
  Ni  Ni5  1  0.58  0.46  0.32  1.0

data_TiAlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   7.47
_cell_length_c   7.47
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi
_chemical_formula_sum   'Ti3 Al3 Ni3'
_cell_volume   128.13
_cell_formula_units_Z   3
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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.32  0.0  0.31  1.0
  Ti  Ti2  1  0.32  0.74  0.16  1.0
  Al  Al3  1  0.0  0.8  0.0  1.0
  Al  Al4  1  0.0  0.6  0.16  1.0
  Al  Al5  1  0.0  0.34  0.31  1.0
  Ni  Ni6  1  0.32  0.32  0.0  1.0
  Ni  Ni7  1  0.32  0.58  0.46  1.0
  Ni  Ni8  1  0.32  0.84  0.01  1.0

Ti Ti Ti Al Al Al Ni Ni Ni
Ti Ti Ti Al Al Al Ni Ni Ni 0 7 - o o 0 3 - o o 0 6 o o o 1 7 - o o 1 2 - o o 2 4 o o o 2 3 o o o 2 7 o o o 2 6 o o o 3 7 o o o 4 6 o o o 4 6 o o - 5 8 o o o 5 6 o o o 6 6 o o + 
Ti3(NiAl)2NiAl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one nial molecule and one Ti3(NiAl)2 cluster. In the Ti3(NiAl)2 cluster, there are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ni(2) and one Al(1) atom. The Ti(1)-Ni(2) bond length is 1.52 Å. The Ti(1)-Al(1) bond length is 1.47 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Ti(3) and one Ni(2) atom. The Ti(2)-Ti(3) bond length is 1.71 Å. The Ti(2)-Ni(2) bond length is 1.96 Å. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to one Ti(2), one Ni(2), and one Al(2) atom. The Ti(3)-Ni(2) bond length is 1.61 Å. The Ti(3)-Al(2) bond length is 1.35 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 1-coordinate geometry to one Al(2) atom. The Ni(1)-Al(2) bond length is 1.99 Å. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(2), one Ti(3), and one Al(1) atom. The Ni(2)-Al(1) bond length is 0.89 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Ti(1) and one Ni(2) atom. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one Ti(3) and one Ni(1) atom.