The material structure described by TiNiAl is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1); three Ti(2,2); one Ni(3); two equivalent Ni(1); two equivalent Ni(2); three equivalent Al(1); and four equivalent Al(2) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); one Ni(1); two equivalent Ni(3); four equivalent Ni(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); one Ni(1); two equivalent Ni(3); four equivalent Ni(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the fourth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); one Ni(1); two equivalent Ni(3); four equivalent Ni(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the sixth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two Ti(2,2); four Ti(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted NiTi6Al6 cuboctahedra that share corners with two equivalent Ni(3)Ti6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Ti6Al6 cuboctahedra, edges with two equivalent Ni(1)Ti6Al6 cuboctahedra, and edges with four equivalent Ni(3)Ti6Al2Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two Ti(1,1); four Ti(2,2,2); two equivalent Ni(2); two equivalent Ni(3); and two equivalent Al(1) atoms. In the third Ni site, Ni(3) is bonded to two Ti(1,1); four Ti(2,2); four equivalent Ni(2); and two equivalent Al(1) atoms to form distorted NiTi6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Ti6Al6 cuboctahedra, corners with four equivalent Ni(3)Ti6Al2Ni4 cuboctahedra, edges with two equivalent Ni(3)Ti6Al2Ni4 cuboctahedra, and edges with four equivalent Ni(1)Ti6Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three Ti(1,1); three Ti(2,2); one Ni(1); one Ni(3); two equivalent Ni(2); and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two Ti(2,2); four Ti(1,1,1); two equivalent Ni(1); two equivalent Al(1); and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_TiAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.913
_cell_length_b   4.914
_cell_length_c   7.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   61.520
_symmetry_Int_Tables_number   1
_cell_volume   168.847
_cell_formula_units_Z   4
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  0.333  0.333  0.544  1.0
  Ti  Ti1  1  0.664  0.664  0.423  1.0
  Ti  Ti2  1  0.664  0.664  0.077  1.0
  Ti  Ti3  1  0.333  0.333  0.956  1.0
  Al  Al4  1  0.991  0.991  0.489  1.0
  Al  Al5  1  0.991  0.991  0.011  1.0
  Al  Al6  1  0.837  0.350  0.750  1.0
  Al  Al7  1  0.350  0.837  0.750  1.0
  Ni  Ni8  1  0.837  0.837  0.750  1.0
  Ni  Ni9  1  0.174  0.654  0.250  1.0
  Ni  Ni10  1  0.654  0.175  0.250  1.0
  Ni  Ni11  1  0.170  0.170  0.250  1.0
[/CIF]
.
The material structure described by TiNiAl is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1); three Ti(2,2); one Ni(3); two equivalent Ni(1); two equivalent Ni(2); three equivalent Al(1); and four equivalent Al(2) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); one Ni(1); two equivalent Ni(3); four equivalent Ni(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); one Ni(1); two equivalent Ni(3); four equivalent Ni(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the fourth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2); three Ti(1,1); one Ni(1); two equivalent Ni(3); four equivalent Ni(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the sixth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two Ti(2,2); four Ti(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted NiTi6Al6 cuboctahedra that share corners with two equivalent Ni(3)Ti6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Ti6Al6 cuboctahedra, edges with two equivalent Ni(1)Ti6Al6 cuboctahedra, and edges with four equivalent Ni(3)Ti6Al2Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two Ti(1,1); four Ti(2,2,2); two equivalent Ni(2); two equivalent Ni(3); and two equivalent Al(1) atoms. In the third Ni site, Ni(3) is bonded to two Ti(1,1); four Ti(2,2); four equivalent Ni(2); and two equivalent Al(1) atoms to form distorted NiTi6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Ti6Al6 cuboctahedra, corners with four equivalent Ni(3)Ti6Al2Ni4 cuboctahedra, edges with two equivalent Ni(3)Ti6Al2Ni4 cuboctahedra, and edges with four equivalent Ni(1)Ti6Al6 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three Ti(1,1); three Ti(2,2); one Ni(1); one Ni(3); two equivalent Ni(2); and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two Ti(2,2); four Ti(1,1,1); two equivalent Ni(1); two equivalent Al(1); and two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_TiAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.913
_cell_length_b   4.914
_cell_length_c   7.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   61.520
_symmetry_Int_Tables_number   1
_cell_volume   168.847
_cell_formula_units_Z   4
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  0.333  0.333  0.544  1.0
  Ti  Ti1  1  0.664  0.664  0.423  1.0
  Ti  Ti2  1  0.664  0.664  0.077  1.0
  Ti  Ti3  1  0.333  0.333  0.956  1.0
  Al  Al4  1  0.991  0.991  0.489  1.0
  Al  Al5  1  0.991  0.991  0.011  1.0
  Al  Al6  1  0.837  0.350  0.750  1.0
  Al  Al7  1  0.350  0.837  0.750  1.0
  Ni  Ni8  1  0.837  0.837  0.750  1.0
  Ni  Ni9  1  0.174  0.654  0.250  1.0
  Ni  Ni10  1  0.654  0.175  0.250  1.0
  Ni  Ni11  1  0.170  0.170  0.250  1.0
[/CIF]
.