The crystal structure described by MnAlTi crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), one Mn(3), two equivalent Mn(1), two equivalent Mn(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 Mn(1); two equivalent Mn(3); four equivalent Mn(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 Mn(1), two equivalent Mn(3), four equivalent Mn(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 Mn(3), two equivalent Mn(1), two equivalent Mn(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), one Mn(3), two equivalent Mn(1), two equivalent Mn(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(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 MnTi6Al6 cuboctahedra that share corners with two equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Mn(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Mn4Al2 cuboctahedra, corners with eight equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, edges with two equivalent Mn(1)Ti6Al6 cuboctahedra, edges with four equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, faces with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra, and faces with eight equivalent Al(2)Ti6Mn2Al4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Ti(1,1); four Ti(2,2); two equivalent Mn(2); two equivalent Mn(3); and two equivalent Al(1) atoms to form distorted MnTi6Mn4Al2 cuboctahedra that share corners with four equivalent Mn(1)Ti6Al6 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Al(1)Ti6Mn4Al2 cuboctahedra, corners with six equivalent Al(2)Ti6Mn2Al4 cuboctahedra, edges with two equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, edges with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, faces with two equivalent Mn(1)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti6Mn2Al4 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, faces with four equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, and faces with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Ti(1,1); four Ti(2,2); four equivalent Mn(2); and two equivalent Al(1) atoms to form distorted MnTi6Mn4Al2 cuboctahedra that share corners with two equivalent Mn(1)Ti6Al6 cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Al(1)Ti6Mn4Al2 cuboctahedra, corners with eight equivalent Al(2)Ti6Mn2Al4 cuboctahedra, edges with two equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, edges with four equivalent Mn(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, faces with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra, and faces with eight equivalent Mn(2)Ti6Mn4Al2 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Ti(1,1); three equivalent Ti(2); one Mn(1); one Mn(3); two equivalent Mn(2); and two equivalent Al(2) atoms to form distorted AlTi6Mn4Al2 cuboctahedra that share corners with two equivalent Mn(1)Ti6Al6 cuboctahedra, corners with two equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, edges with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra, faces with two equivalent Al(1)Ti6Mn4Al2 cuboctahedra, faces with three equivalent Mn(1)Ti6Al6 cuboctahedra, faces with three equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, faces with six equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, and faces with six equivalent Al(2)Ti6Mn2Al4 cuboctahedra. In the second Al site, Al(2) is bonded to two Ti(2,2); four Ti(1,1,1); two equivalent Mn(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTi6Mn2Al4 cuboctahedra that share corners with four equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, corners with four equivalent Al(1)Ti6Mn4Al2 cuboctahedra, corners with six equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, edges with two equivalent Al(2)Ti6Mn2Al4 cuboctahedra, edges with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, faces with two equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, faces with two equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, faces with four equivalent Mn(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, and faces with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra. is represented by the CIF file [CIF]
data_TiMnAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.924
_cell_length_b   4.973
_cell_length_c   8.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.324
_symmetry_Int_Tables_number   1
_cell_volume   171.956
_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  0.669  0.334  0.553  1.0
  Ti  Ti1  1  0.343  0.672  0.425  1.0
  Ti  Ti2  1  0.343  0.672  0.075  1.0
  Ti  Ti3  1  0.669  0.334  0.947  1.0
  Mn  Mn4  1  0.666  0.833  0.750  1.0
  Mn  Mn5  1  0.817  0.640  0.250  1.0
  Mn  Mn6  1  0.817  0.176  0.250  1.0
  Mn  Mn7  1  0.350  0.175  0.250  1.0
  Al  Al8  1  0.986  0.993  0.490  1.0
  Al  Al9  1  0.986  0.993  0.010  1.0
  Al  Al10  1  0.177  0.345  0.750  1.0
  Al  Al11  1  0.177  0.832  0.750  1.0
[/CIF]
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The crystal structure described by MnAlTi crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), one Mn(3), two equivalent Mn(1), two equivalent Mn(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 Mn(1); two equivalent Mn(3); four equivalent Mn(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 Mn(1), two equivalent Mn(3), four equivalent Mn(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 Mn(3), two equivalent Mn(1), two equivalent Mn(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), one Mn(3), two equivalent Mn(1), two equivalent Mn(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(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 MnTi6Al6 cuboctahedra that share corners with two equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Mn(1)Ti6Al6 cuboctahedra, corners with four equivalent Al(1)Ti6Mn4Al2 cuboctahedra, corners with eight equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, edges with two equivalent Mn(1)Ti6Al6 cuboctahedra, edges with four equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, faces with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra, and faces with eight equivalent Al(2)Ti6Mn2Al4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Ti(1,1); four Ti(2,2); two equivalent Mn(2); two equivalent Mn(3); and two equivalent Al(1) atoms to form distorted MnTi6Mn4Al2 cuboctahedra that share corners with four equivalent Mn(1)Ti6Al6 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Al(1)Ti6Mn4Al2 cuboctahedra, corners with six equivalent Al(2)Ti6Mn2Al4 cuboctahedra, edges with two equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, edges with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, faces with two equivalent Mn(1)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti6Mn2Al4 cuboctahedra, faces with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, faces with four equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, and faces with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Ti(1,1); four Ti(2,2); four equivalent Mn(2); and two equivalent Al(1) atoms to form distorted MnTi6Mn4Al2 cuboctahedra that share corners with two equivalent Mn(1)Ti6Al6 cuboctahedra, corners with four equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Al(1)Ti6Mn4Al2 cuboctahedra, corners with eight equivalent Al(2)Ti6Mn2Al4 cuboctahedra, edges with two equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, edges with four equivalent Mn(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, faces with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra, and faces with eight equivalent Mn(2)Ti6Mn4Al2 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Ti(1,1); three equivalent Ti(2); one Mn(1); one Mn(3); two equivalent Mn(2); and two equivalent Al(2) atoms to form distorted AlTi6Mn4Al2 cuboctahedra that share corners with two equivalent Mn(1)Ti6Al6 cuboctahedra, corners with two equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, edges with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra, faces with two equivalent Al(1)Ti6Mn4Al2 cuboctahedra, faces with three equivalent Mn(1)Ti6Al6 cuboctahedra, faces with three equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, faces with six equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, and faces with six equivalent Al(2)Ti6Mn2Al4 cuboctahedra. In the second Al site, Al(2) is bonded to two Ti(2,2); four Ti(1,1,1); two equivalent Mn(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTi6Mn2Al4 cuboctahedra that share corners with four equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, corners with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, corners with four equivalent Al(1)Ti6Mn4Al2 cuboctahedra, corners with six equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, edges with two equivalent Al(2)Ti6Mn2Al4 cuboctahedra, edges with four equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, faces with two equivalent Mn(2)Ti6Mn4Al2 cuboctahedra, faces with two equivalent Mn(3)Ti6Mn4Al2 cuboctahedra, faces with four equivalent Mn(1)Ti6Al6 cuboctahedra, faces with four equivalent Al(2)Ti6Mn2Al4 cuboctahedra, and faces with six equivalent Al(1)Ti6Mn4Al2 cuboctahedra. is represented by the CIF file [CIF]
data_TiMnAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.924
_cell_length_b   4.973
_cell_length_c   8.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.324
_symmetry_Int_Tables_number   1
_cell_volume   171.956
_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  0.669  0.334  0.553  1.0
  Ti  Ti1  1  0.343  0.672  0.425  1.0
  Ti  Ti2  1  0.343  0.672  0.075  1.0
  Ti  Ti3  1  0.669  0.334  0.947  1.0
  Mn  Mn4  1  0.666  0.833  0.750  1.0
  Mn  Mn5  1  0.817  0.640  0.250  1.0
  Mn  Mn6  1  0.817  0.176  0.250  1.0
  Mn  Mn7  1  0.350  0.175  0.250  1.0
  Al  Al8  1  0.986  0.993  0.490  1.0
  Al  Al9  1  0.986  0.993  0.010  1.0
  Al  Al10  1  0.177  0.345  0.750  1.0
  Al  Al11  1  0.177  0.832  0.750  1.0
[/CIF]
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