The material structure described by AlCuTi crystallizes in the orthorhombic Amm2 space group. There are four 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 Cu(3); two equivalent Cu(1); two equivalent Cu(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 equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(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 equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the fourth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two Ti(2,2); four equivalent Ti(1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted CuTi6Al6 cuboctahedra that share corners with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with eight equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with two equivalent Cu(1)Ti6Al6 cuboctahedra, edges with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, and faces with eight equivalent Al(2)Ti6Al4Cu2 cuboctahedra. In the second Cu site, Cu(2) is bonded to two equivalent Ti(1); four Ti(2,2,2); two equivalent Cu(2); two equivalent Cu(3); and two equivalent Al(1) atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with six equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with two equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with two equivalent Cu(1)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, and faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra. In the third Cu site, Cu(3) is bonded to two equivalent Ti(1); four Ti(2,2); four equivalent Cu(2); and two equivalent Al(1) atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with eight equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, edges with four equivalent Cu(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, and faces with eight equivalent Cu(2)Ti6Al2Cu4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Ti(1); three Ti(2,2); one Cu(1); one Cu(3); two equivalent Cu(2); and two equivalent Al(2) atoms to form distorted AlTi6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with two equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Al(1)Ti6Al2Cu4 cuboctahedra, faces with three equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with three equivalent Cu(1)Ti6Al6 cuboctahedra, faces with six equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, and faces with six equivalent Al(2)Ti6Al4Cu2 cuboctahedra. In the second Al site, Al(2) is bonded to two Ti(2,2); four equivalent Ti(1); two equivalent Cu(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTi6Al4Cu2 cuboctahedra that share corners with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, corners with six equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with two equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, and faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   5.088
_cell_length_c   8.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.623
_symmetry_Int_Tables_number   1
_cell_volume   176.987
_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  0.668  0.334  0.557  1.0
  Ti  Ti1  1  0.327  0.663  0.431  1.0
  Ti  Ti2  1  0.327  0.663  0.069  1.0
  Ti  Ti3  1  0.668  0.334  0.943  1.0
  Al  Al4  1  0.988  0.994  0.489  1.0
  Al  Al5  1  0.988  0.994  0.011  1.0
  Al  Al6  1  0.183  0.348  0.750  1.0
  Al  Al7  1  0.183  0.835  0.750  1.0
  Cu  Cu8  1  0.671  0.836  0.750  1.0
  Cu  Cu9  1  0.827  0.652  0.250  1.0
  Cu  Cu10  1  0.827  0.175  0.250  1.0
  Cu  Cu11  1  0.342  0.171  0.250  1.0
[/CIF]
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The material structure described by AlCuTi crystallizes in the orthorhombic Amm2 space group. There are four 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 Cu(3); two equivalent Cu(1); two equivalent Cu(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 equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(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 equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the fourth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), one Cu(1), two equivalent Cu(3), four equivalent Cu(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two Ti(2,2); four equivalent Ti(1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted CuTi6Al6 cuboctahedra that share corners with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with eight equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with two equivalent Cu(1)Ti6Al6 cuboctahedra, edges with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, and faces with eight equivalent Al(2)Ti6Al4Cu2 cuboctahedra. In the second Cu site, Cu(2) is bonded to two equivalent Ti(1); four Ti(2,2,2); two equivalent Cu(2); two equivalent Cu(3); and two equivalent Al(1) atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with six equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with two equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with two equivalent Cu(1)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, and faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra. In the third Cu site, Cu(3) is bonded to two equivalent Ti(1); four Ti(2,2); four equivalent Cu(2); and two equivalent Al(1) atoms to form distorted CuTi6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with eight equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, edges with four equivalent Cu(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, and faces with eight equivalent Cu(2)Ti6Al2Cu4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Ti(1); three Ti(2,2); one Cu(1); one Cu(3); two equivalent Cu(2); and two equivalent Al(2) atoms to form distorted AlTi6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with two equivalent Cu(1)Ti6Al6 cuboctahedra, corners with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Al(1)Ti6Al2Cu4 cuboctahedra, faces with three equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with three equivalent Cu(1)Ti6Al6 cuboctahedra, faces with six equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, and faces with six equivalent Al(2)Ti6Al4Cu2 cuboctahedra. In the second Al site, Al(2) is bonded to two Ti(2,2); four equivalent Ti(1); two equivalent Cu(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTi6Al4Cu2 cuboctahedra that share corners with four equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Ti6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, corners with six equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, edges with two equivalent Al(2)Ti6Al4Cu2 cuboctahedra, edges with four equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Cu(2)Ti6Al2Cu4 cuboctahedra, faces with two equivalent Cu(3)Ti6Al2Cu4 cuboctahedra, faces with four equivalent Cu(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Al4Cu2 cuboctahedra, and faces with six equivalent Al(1)Ti6Al2Cu4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   5.088
_cell_length_c   8.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.623
_symmetry_Int_Tables_number   1
_cell_volume   176.987
_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  0.668  0.334  0.557  1.0
  Ti  Ti1  1  0.327  0.663  0.431  1.0
  Ti  Ti2  1  0.327  0.663  0.069  1.0
  Ti  Ti3  1  0.668  0.334  0.943  1.0
  Al  Al4  1  0.988  0.994  0.489  1.0
  Al  Al5  1  0.988  0.994  0.011  1.0
  Al  Al6  1  0.183  0.348  0.750  1.0
  Al  Al7  1  0.183  0.835  0.750  1.0
  Cu  Cu8  1  0.671  0.836  0.750  1.0
  Cu  Cu9  1  0.827  0.652  0.250  1.0
  Cu  Cu10  1  0.827  0.175  0.250  1.0
  Cu  Cu11  1  0.342  0.171  0.250  1.0
[/CIF]
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