The material described by TaFeAl crystallizes in the orthorhombic Amm2 space group. There are six 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 Fe(3); two equivalent Fe(1); two equivalent Fe(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 Fe(1); two equivalent Fe(3); four equivalent Fe(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 equivalent Ta(1), one Fe(1), two equivalent Fe(3), four equivalent Fe(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 Ta(2,2); one Fe(3); two equivalent Fe(1); two equivalent Fe(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 Fe(3); two equivalent Fe(1); two equivalent Fe(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 Fe(1); two equivalent Fe(3); four equivalent Fe(2); two equivalent Al(2); and three equivalent Al(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeTa6Al6 cuboctahedra that share corners with two equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Ta6Al6 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Fe4 cuboctahedra, corners with eight equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Ta6Al6 cuboctahedra, edges with four equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, faces with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra, and faces with eight equivalent Al(2)Ta6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Ta(1,1); four Ta(2,2,2); two equivalent Fe(2); two equivalent Fe(3); and two equivalent Al(1) atoms to form distorted FeTa6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Ta6Al6 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Fe4 cuboctahedra, corners with six equivalent Al(2)Ta6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Ta6Al6 cuboctahedra, faces with two equivalent Al(2)Ta6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Ta(1,1); four Ta(2,2); four equivalent Fe(2); and two equivalent Al(1) atoms to form distorted FeTa6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Ta6Al6 cuboctahedra, corners with four equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Fe4 cuboctahedra, corners with eight equivalent Al(2)Ta6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Ta6Al6 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, faces with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Ta6Al2Fe4 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 Fe(1); one Fe(3); two equivalent Fe(2); and two equivalent Al(2) atoms to form distorted AlTa6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)Ta6Al6 cuboctahedra, corners with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Ta6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)Ta6Al6 cuboctahedra, faces with six equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Ta6Al4Fe2 cuboctahedra. In the second Al site, Al(2) is bonded to two Ta(2,2); four Ta(1,1,1); two equivalent Fe(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTa6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, corners with six equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Ta6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Ta6Al6 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.902
_cell_length_b   4.951
_cell_length_c   8.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.331
_symmetry_Int_Tables_number   1
_cell_volume   168.606
_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  0.670  0.335  0.553  1.0
  Ta  Ta1  1  0.334  0.667  0.430  1.0
  Ta  Ta2  1  0.334  0.667  0.070  1.0
  Ta  Ta3  1  0.670  0.335  0.947  1.0
  Al  Al4  1  0.987  0.994  0.492  1.0
  Al  Al5  1  0.987  0.994  0.008  1.0
  Al  Al6  1  0.180  0.347  0.750  1.0
  Al  Al7  1  0.179  0.832  0.750  1.0
  Fe  Fe8  1  0.670  0.835  0.750  1.0
  Fe  Fe9  1  0.824  0.652  0.250  1.0
  Fe  Fe10  1  0.824  0.172  0.250  1.0
  Fe  Fe11  1  0.341  0.171  0.250  1.0
[/CIF]
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The material described by TaFeAl crystallizes in the orthorhombic Amm2 space group. There are six 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 Fe(3); two equivalent Fe(1); two equivalent Fe(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 Fe(1); two equivalent Fe(3); four equivalent Fe(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 equivalent Ta(1), one Fe(1), two equivalent Fe(3), four equivalent Fe(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 Ta(2,2); one Fe(3); two equivalent Fe(1); two equivalent Fe(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 Fe(3); two equivalent Fe(1); two equivalent Fe(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 Fe(1); two equivalent Fe(3); four equivalent Fe(2); two equivalent Al(2); and three equivalent Al(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeTa6Al6 cuboctahedra that share corners with two equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Ta6Al6 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Fe4 cuboctahedra, corners with eight equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Ta6Al6 cuboctahedra, edges with four equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, faces with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra, and faces with eight equivalent Al(2)Ta6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Ta(1,1); four Ta(2,2,2); two equivalent Fe(2); two equivalent Fe(3); and two equivalent Al(1) atoms to form distorted FeTa6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Ta6Al6 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Fe4 cuboctahedra, corners with six equivalent Al(2)Ta6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Ta6Al6 cuboctahedra, faces with two equivalent Al(2)Ta6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Ta(1,1); four Ta(2,2); four equivalent Fe(2); and two equivalent Al(1) atoms to form distorted FeTa6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Ta6Al6 cuboctahedra, corners with four equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Fe4 cuboctahedra, corners with eight equivalent Al(2)Ta6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Ta6Al6 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, faces with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Ta6Al2Fe4 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 Fe(1); one Fe(3); two equivalent Fe(2); and two equivalent Al(2) atoms to form distorted AlTa6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)Ta6Al6 cuboctahedra, corners with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Ta6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)Ta6Al6 cuboctahedra, faces with six equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Ta6Al4Fe2 cuboctahedra. In the second Al site, Al(2) is bonded to two Ta(2,2); four Ta(1,1,1); two equivalent Fe(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlTa6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Ta6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, corners with six equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Ta6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Ta6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Ta6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Ta6Al6 cuboctahedra, faces with four equivalent Al(2)Ta6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Ta6Al2Fe4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.902
_cell_length_b   4.951
_cell_length_c   8.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.331
_symmetry_Int_Tables_number   1
_cell_volume   168.606
_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  0.670  0.335  0.553  1.0
  Ta  Ta1  1  0.334  0.667  0.430  1.0
  Ta  Ta2  1  0.334  0.667  0.070  1.0
  Ta  Ta3  1  0.670  0.335  0.947  1.0
  Al  Al4  1  0.987  0.994  0.492  1.0
  Al  Al5  1  0.987  0.994  0.008  1.0
  Al  Al6  1  0.180  0.347  0.750  1.0
  Al  Al7  1  0.179  0.832  0.750  1.0
  Fe  Fe8  1  0.670  0.835  0.750  1.0
  Fe  Fe9  1  0.824  0.652  0.250  1.0
  Fe  Fe10  1  0.824  0.172  0.250  1.0
  Fe  Fe11  1  0.341  0.171  0.250  1.0
[/CIF]
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