data_Ti4AlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   159.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4AlNi
_chemical_formula_sum   'Ti8 Al2 Ni2'
_cell_volume   189.63
_cell_formula_units_Z   2
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  Ti4  1  0.0  0.0  0.54  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Ti  Ti6  1  0.38  0.01  0.45  1.0
  Ti  Ti7  1  0.38  0.99  0.99  1.0
  Ti  Ti8  1  0.38  0.01  0.09  1.0
  Ti  Ti9  1  0.38  0.99  0.63  1.0
  Ti  Ti10  1  0.38  0.09  0.27  1.0
  Ti  Ti11  1  0.38  0.91  0.81  1.0
  Al  Al0  1  0.38  0.3  0.27  1.0
  Al  Al1  1  0.38  0.7  0.81  1.0
  Ni  Ni2  1  0.38  0.58  0.27  1.0
  Ni  Ni3  1  0.38  0.42  0.81  1.0

data_Ti4AlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   7.68
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4AlNi
_chemical_formula_sum   'Ti8 Al2 Ni2'
_cell_volume   189.63
_cell_formula_units_Z   2
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  0.0  0.0  0.54  1.0
  Ti  Ti2  1  0.01  0.39  0.63  1.0
  Ti  Ti3  1  0.01  0.39  0.99  1.0
  Ti  Ti4  1  0.09  0.47  0.81  1.0
  Ti  Ti5  1  0.91  0.29  0.27  1.0
  Ti  Ti6  1  0.99  0.38  0.09  1.0
  Ti  Ti7  1  0.99  0.38  0.45  1.0
  Al  Al8  1  0.3  0.68  0.81  1.0
  Al  Al9  1  0.7  0.08  0.27  1.0
  Ni  Ni10  1  0.42  0.8  0.27  1.0
  Ni  Ni11  1  0.58  0.97  0.81  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Al Al Ni Ni
Ti4NiAl crystallizes in the triclinic P1 space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to one Ti(3), one Ti(6), two equivalent Ti(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(1) atoms. The Ti(1)-Ti(3) bond length is 3.00 Å. The Ti(1)-Ti(6) bond length is 3.09 Å. Both Ti(1)-Ti(1) bond lengths are 2.76 Å. There is one shorter (3.18 Å) and one longer (3.22 Å) Ti(1)-Ni(1) bond length. There is one shorter (2.71 Å) and one longer (2.98 Å) Ti(1)-Ni(2) bond length. There is one shorter (2.71 Å) and one longer (3.13 Å) Ti(1)-Al(1) bond length. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Ni(2) atoms. There is one shorter (2.06 Å) and one longer (2.40 Å) Ti(2)-Ni(2) bond length. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to one Ti(1), one Ti(6), and one Ti(7) atom. The Ti(3)-Ti(6) bond length is 1.60 Å. The Ti(3)-Ti(7) bond length is 1.77 Å. In the fourth Ti site, Ti(4) is bonded in a 2-coordinate geometry to one Ti(5) and one Ti(8) atom. The Ti(4)-Ti(5) bond length is 0.87 Å. The Ti(4)-Ti(8) bond length is 1.77 Å. In the fifth Ti site, Ti(5) is bonded in a 2-coordinate geometry to one Ti(4) and one Ti(7) atom. The Ti(5)-Ti(7) bond length is 1.77 Å. In the sixth Ti site, Ti(6) is bonded in a 2-coordinate geometry to one Ti(1), one Ti(3), and one Ti(8) atom. The Ti(6)-Ti(8) bond length is 1.77 Å. In the seventh Ti site, Ti(7) is bonded in a 3-coordinate geometry to one Ti(3), one Ti(5), and one Al(1) atom. The Ti(7)-Al(1) bond length is 1.61 Å. In the eighth Ti site, Ti(8) is bonded in a 3-coordinate geometry to one Ti(4), one Ti(6), and one Al(2) atom. The Ti(8)-Al(2) bond length is 1.61 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to two equivalent Ti(1) and one Al(1) atom. The Ni(1)-Al(1) bond length is 2.19 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one Al(2) atom. The Ni(2)-Al(2) bond length is 2.19 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted linear geometry to one Ti(7), two equivalent Ti(1), and one Ni(1) atom. In the second Al site, Al(2) is bonded in a linear geometry to one Ti(8) and one Ni(2) atom.