The material structure described by NiAlTa crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1); three Ta(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 Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2); three Ta(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 Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2); three Ta(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 Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(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 Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1); three Ta(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 sixth Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2); three Ta(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 seventh Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(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 Ta(2,2); four Ta(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted NiTa6Al6 cuboctahedra that share corners with two equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Ta6Al6 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Ni4 cuboctahedra, corners with eight equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Ta6Al6 cuboctahedra, edges with four equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, faces with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, faces with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Ta6Al4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Ta(1,1); four Ta(2,2,2); two equivalent Ni(2); two equivalent Ni(3); and two equivalent Al(1) atoms to form distorted NiTa6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Ta6Al6 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Ni4 cuboctahedra, corners with six equivalent Al(2)Ta6Al4Ni2 cuboctahedra, edges with two equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, faces with two equivalent Ni(1)Ta6Al6 cuboctahedra, faces with two equivalent Al(2)Ta6Al4Ni2 cuboctahedra, faces with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, faces with four equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, and faces with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra. In the third Ni site, Ni(3) is bonded to two Ta(1,1); four Ta(2,2); four equivalent Ni(2); and two equivalent Al(1) atoms to form distorted NiTa6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Ta6Al6 cuboctahedra, corners with four equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Ni4 cuboctahedra, corners with eight equivalent Al(2)Ta6Al4Ni2 cuboctahedra, edges with two equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Ta6Al6 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, faces with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Ta6Al2Ni4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Ta(1,1); three Ta(2,2); one Ni(1); one Ni(3); two equivalent Ni(2); and two equivalent Al(2) atoms to form distorted AlTa6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, corners with two equivalent Ni(1)Ta6Al6 cuboctahedra, corners with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra, faces with two equivalent Al(1)Ta6Al2Ni4 cuboctahedra, faces with three equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, faces with three equivalent Ni(1)Ta6Al6 cuboctahedra, faces with six equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, and faces with six equivalent Al(2)Ta6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two Ta(2,2); four Ta(1,1,1,1); two equivalent Ni(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTa6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, corners with six equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Ta6Al4Ni2 cuboctahedra, edges with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, faces with two equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, faces with two equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, faces with four equivalent Ni(1)Ta6Al6 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_TaAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.919
_cell_length_b   5.012
_cell_length_c   7.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.629
_symmetry_Int_Tables_number   1
_cell_volume   169.500
_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
  Ta  Ta0  1  0.666  0.333  0.551  1.0
  Ta  Ta1  1  0.327  0.663  0.430  1.0
  Ta  Ta2  1  0.327  0.663  0.070  1.0
  Ta  Ta3  1  0.666  0.333  0.949  1.0
  Al  Al4  1  0.986  0.993  0.488  1.0
  Al  Al5  1  0.986  0.993  0.012  1.0
  Al  Al6  1  0.185  0.350  0.750  1.0
  Al  Al7  1  0.185  0.835  0.750  1.0
  Ni  Ni8  1  0.676  0.838  0.750  1.0
  Ni  Ni9  1  0.828  0.654  0.250  1.0
  Ni  Ni10  1  0.828  0.173  0.250  1.0
  Ni  Ni11  1  0.342  0.171  0.250  1.0
[/CIF]
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The material structure described by NiAlTa crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1); three Ta(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 Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2); three Ta(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 Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2); three Ta(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 Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(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 Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1); three Ta(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 sixth Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2); three Ta(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 seventh Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(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 Ta(2,2); four Ta(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted NiTa6Al6 cuboctahedra that share corners with two equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Ta6Al6 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Ni4 cuboctahedra, corners with eight equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Ta6Al6 cuboctahedra, edges with four equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, faces with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, faces with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Ta6Al4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Ta(1,1); four Ta(2,2,2); two equivalent Ni(2); two equivalent Ni(3); and two equivalent Al(1) atoms to form distorted NiTa6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Ta6Al6 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Ni4 cuboctahedra, corners with six equivalent Al(2)Ta6Al4Ni2 cuboctahedra, edges with two equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, faces with two equivalent Ni(1)Ta6Al6 cuboctahedra, faces with two equivalent Al(2)Ta6Al4Ni2 cuboctahedra, faces with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, faces with four equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, and faces with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra. In the third Ni site, Ni(3) is bonded to two Ta(1,1); four Ta(2,2); four equivalent Ni(2); and two equivalent Al(1) atoms to form distorted NiTa6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Ta6Al6 cuboctahedra, corners with four equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Ni4 cuboctahedra, corners with eight equivalent Al(2)Ta6Al4Ni2 cuboctahedra, edges with two equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Ta6Al6 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, faces with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Ta6Al2Ni4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Ta(1,1); three Ta(2,2); one Ni(1); one Ni(3); two equivalent Ni(2); and two equivalent Al(2) atoms to form distorted AlTa6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, corners with two equivalent Ni(1)Ta6Al6 cuboctahedra, corners with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra, faces with two equivalent Al(1)Ta6Al2Ni4 cuboctahedra, faces with three equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, faces with three equivalent Ni(1)Ta6Al6 cuboctahedra, faces with six equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, and faces with six equivalent Al(2)Ta6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two Ta(2,2); four Ta(1,1,1,1); two equivalent Ni(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTa6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, corners with six equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Ta6Al4Ni2 cuboctahedra, edges with four equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, faces with two equivalent Ni(2)Ta6Al2Ni4 cuboctahedra, faces with two equivalent Ni(3)Ta6Al2Ni4 cuboctahedra, faces with four equivalent Ni(1)Ta6Al6 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Ta6Al2Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_TaAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.919
_cell_length_b   5.012
_cell_length_c   7.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.629
_symmetry_Int_Tables_number   1
_cell_volume   169.500
_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
  Ta  Ta0  1  0.666  0.333  0.551  1.0
  Ta  Ta1  1  0.327  0.663  0.430  1.0
  Ta  Ta2  1  0.327  0.663  0.070  1.0
  Ta  Ta3  1  0.666  0.333  0.949  1.0
  Al  Al4  1  0.986  0.993  0.488  1.0
  Al  Al5  1  0.986  0.993  0.012  1.0
  Al  Al6  1  0.185  0.350  0.750  1.0
  Al  Al7  1  0.185  0.835  0.750  1.0
  Ni  Ni8  1  0.676  0.838  0.750  1.0
  Ni  Ni9  1  0.828  0.654  0.250  1.0
  Ni  Ni10  1  0.828  0.173  0.250  1.0
  Ni  Ni11  1  0.342  0.171  0.250  1.0
[/CIF]
.