The crystal structure described by TaCuAl crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), two equivalent Cu(1), three equivalent Cu(2), one Al(3), two 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); three equivalent Cu(2); four equivalent Cu(1); one Al(1); two equivalent Al(2); and two equivalent Al(3) atoms. In the third Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), two equivalent Cu(1), three equivalent Cu(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the fourth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), two equivalent Cu(1), three equivalent Cu(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two Ta(1,1); four equivalent Ta(2); two equivalent Cu(1); two equivalent Cu(2); and two equivalent Al(3) atoms to form distorted CuTa6Al2Cu4 cuboctahedra that share corners with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, corners with four equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(1)Ta6Al4Cu2 cuboctahedra, corners with six equivalent Al(2)Ta6Al4Cu2 cuboctahedra, edges with two equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, edges with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, faces with two equivalent Al(1)Ta6Al4Cu2 cuboctahedra, faces with two equivalent Al(2)Ta6Al4Cu2 cuboctahedra, faces with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, faces with four equivalent Al(3)Ta6Cu6 cuboctahedra, and faces with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra. In the second Cu site, Cu(2) is bonded to three Ta(1,1); three equivalent Ta(2); two equivalent Cu(1); one Al(1); one Al(3); and two equivalent Al(2) atoms to form distorted CuTa6Al4Cu2 cuboctahedra that share corners with two equivalent Al(1)Ta6Al4Cu2 cuboctahedra, corners with two equivalent Al(3)Ta6Cu6 cuboctahedra, corners with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, edges with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, faces with two equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, faces with three equivalent Al(1)Ta6Al4Cu2 cuboctahedra, faces with three equivalent Al(3)Ta6Cu6 cuboctahedra, faces with six equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, and faces with six equivalent Al(2)Ta6Al4Cu2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Ta(2); four Ta(1,1); two equivalent Cu(2); and four equivalent Al(2) atoms to form distorted AlTa6Al4Cu2 cuboctahedra that share corners with two equivalent Al(3)Ta6Cu6 cuboctahedra, corners with four equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(1)Ta6Al4Cu2 cuboctahedra, corners with eight equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, edges with two equivalent Al(1)Ta6Al4Cu2 cuboctahedra, edges with four equivalent Al(3)Ta6Cu6 cuboctahedra, faces with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, faces with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, and faces with eight equivalent Al(2)Ta6Al4Cu2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Ta(2); four Ta(1,1,1); two equivalent Cu(2); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTa6Al4Cu2 cuboctahedra that share corners with four equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(3)Ta6Cu6 cuboctahedra, corners with six equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, edges with two equivalent Al(2)Ta6Al4Cu2 cuboctahedra, edges with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, faces with two equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, faces with two equivalent Al(3)Ta6Cu6 cuboctahedra, faces with four equivalent Al(1)Ta6Al4Cu2 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, and faces with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra. In the third Al site, Al(3) is bonded to two Ta(1,1); four equivalent Ta(2); two equivalent Cu(2); and four equivalent Cu(1) atoms to form distorted AlTa6Cu6 cuboctahedra that share corners with two equivalent Al(1)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(3)Ta6Cu6 cuboctahedra, corners with eight equivalent Al(2)Ta6Al4Cu2 cuboctahedra, edges with two equivalent Al(3)Ta6Cu6 cuboctahedra, edges with four equivalent Al(1)Ta6Al4Cu2 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, faces with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, and faces with eight equivalent Cu(1)Ta6Al2Cu4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.065
_cell_length_b   5.061
_cell_length_c   7.920
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.030
_symmetry_Int_Tables_number   1
_cell_volume   175.783
_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  0.331  0.564  1.0
  Ta  Ta1  1  0.332  0.665  0.432  1.0
  Ta  Ta2  1  0.332  0.665  0.068  1.0
  Ta  Ta3  1  0.666  0.331  0.936  1.0
  Al  Al4  1  0.170  0.340  0.750  1.0
  Al  Al5  1  0.169  0.829  0.750  1.0
  Al  Al6  1  0.660  0.829  0.750  1.0
  Al  Al7  1  0.831  0.661  0.250  1.0
  Cu  Cu8  1  0.830  0.172  0.250  1.0
  Cu  Cu9  1  0.342  0.172  0.250  1.0
  Cu  Cu10  1  0.001  0.002  0.500  1.0
  Cu  Cu11  1  0.001  0.002  1.000  1.0
[/CIF]
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The crystal structure described by TaCuAl crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), two equivalent Cu(1), three equivalent Cu(2), one Al(3), two 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); three equivalent Cu(2); four equivalent Cu(1); one Al(1); two equivalent Al(2); and two equivalent Al(3) atoms. In the third Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), two equivalent Cu(1), three equivalent Cu(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the fourth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), two equivalent Cu(1), three equivalent Cu(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two Ta(1,1); four equivalent Ta(2); two equivalent Cu(1); two equivalent Cu(2); and two equivalent Al(3) atoms to form distorted CuTa6Al2Cu4 cuboctahedra that share corners with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, corners with four equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(1)Ta6Al4Cu2 cuboctahedra, corners with six equivalent Al(2)Ta6Al4Cu2 cuboctahedra, edges with two equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, edges with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, faces with two equivalent Al(1)Ta6Al4Cu2 cuboctahedra, faces with two equivalent Al(2)Ta6Al4Cu2 cuboctahedra, faces with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, faces with four equivalent Al(3)Ta6Cu6 cuboctahedra, and faces with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra. In the second Cu site, Cu(2) is bonded to three Ta(1,1); three equivalent Ta(2); two equivalent Cu(1); one Al(1); one Al(3); and two equivalent Al(2) atoms to form distorted CuTa6Al4Cu2 cuboctahedra that share corners with two equivalent Al(1)Ta6Al4Cu2 cuboctahedra, corners with two equivalent Al(3)Ta6Cu6 cuboctahedra, corners with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, edges with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, faces with two equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, faces with three equivalent Al(1)Ta6Al4Cu2 cuboctahedra, faces with three equivalent Al(3)Ta6Cu6 cuboctahedra, faces with six equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, and faces with six equivalent Al(2)Ta6Al4Cu2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Ta(2); four Ta(1,1); two equivalent Cu(2); and four equivalent Al(2) atoms to form distorted AlTa6Al4Cu2 cuboctahedra that share corners with two equivalent Al(3)Ta6Cu6 cuboctahedra, corners with four equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(1)Ta6Al4Cu2 cuboctahedra, corners with eight equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, edges with two equivalent Al(1)Ta6Al4Cu2 cuboctahedra, edges with four equivalent Al(3)Ta6Cu6 cuboctahedra, faces with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, faces with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, and faces with eight equivalent Al(2)Ta6Al4Cu2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Ta(2); four Ta(1,1,1); two equivalent Cu(2); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTa6Al4Cu2 cuboctahedra that share corners with four equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(3)Ta6Cu6 cuboctahedra, corners with six equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, edges with two equivalent Al(2)Ta6Al4Cu2 cuboctahedra, edges with four equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, faces with two equivalent Cu(1)Ta6Al2Cu4 cuboctahedra, faces with two equivalent Al(3)Ta6Cu6 cuboctahedra, faces with four equivalent Al(1)Ta6Al4Cu2 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, and faces with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra. In the third Al site, Al(3) is bonded to two Ta(1,1); four equivalent Ta(2); two equivalent Cu(2); and four equivalent Cu(1) atoms to form distorted AlTa6Cu6 cuboctahedra that share corners with two equivalent Al(1)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, corners with four equivalent Al(3)Ta6Cu6 cuboctahedra, corners with eight equivalent Al(2)Ta6Al4Cu2 cuboctahedra, edges with two equivalent Al(3)Ta6Cu6 cuboctahedra, edges with four equivalent Al(1)Ta6Al4Cu2 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Cu2 cuboctahedra, faces with six equivalent Cu(2)Ta6Al4Cu2 cuboctahedra, and faces with eight equivalent Cu(1)Ta6Al2Cu4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.065
_cell_length_b   5.061
_cell_length_c   7.920
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.030
_symmetry_Int_Tables_number   1
_cell_volume   175.783
_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  0.331  0.564  1.0
  Ta  Ta1  1  0.332  0.665  0.432  1.0
  Ta  Ta2  1  0.332  0.665  0.068  1.0
  Ta  Ta3  1  0.666  0.331  0.936  1.0
  Al  Al4  1  0.170  0.340  0.750  1.0
  Al  Al5  1  0.169  0.829  0.750  1.0
  Al  Al6  1  0.660  0.829  0.750  1.0
  Al  Al7  1  0.831  0.661  0.250  1.0
  Cu  Cu8  1  0.830  0.172  0.250  1.0
  Cu  Cu9  1  0.342  0.172  0.250  1.0
  Cu  Cu10  1  0.001  0.002  0.500  1.0
  Cu  Cu11  1  0.001  0.002  1.000  1.0
[/CIF]
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