The material structure described by AlCuSc crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(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 Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2); three Sc(1,1); one Cu(1); two equivalent Cu(3); four equivalent Cu(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2); three Sc(1,1); one Cu(1); two equivalent Cu(3); four equivalent Cu(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the fourth Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), one Cu(3), two equivalent Cu(1), two equivalent Cu(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), one Cu(3), two equivalent Cu(1), two equivalent Cu(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two Sc(2,2); four Sc(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted CuSc6Al6 cuboctahedra that share corners with two equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Cu4 cuboctahedra, corners with eight equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, edges with two equivalent Cu(1)Sc6Al6 cuboctahedra, edges with four equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, faces with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, faces with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra, and faces with eight equivalent Al(2)Sc6Al4Cu2 cuboctahedra. In the second Cu site, Cu(2) is bonded to two Sc(1,1); four Sc(2,2); two equivalent Cu(2); two equivalent Cu(3); and two equivalent Al(1) atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Cu4 cuboctahedra, corners with six equivalent Al(2)Sc6Al4Cu2 cuboctahedra, edges with two equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, edges with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, faces with two equivalent Cu(1)Sc6Al6 cuboctahedra, faces with two equivalent Al(2)Sc6Al4Cu2 cuboctahedra, faces with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, faces with four equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra. In the third Cu site, Cu(3) is bonded to two Sc(1,1); four Sc(2,2); four equivalent Cu(2); and two equivalent Al(1) atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(1)Sc6Al6 cuboctahedra, corners with four equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Cu4 cuboctahedra, corners with eight equivalent Al(2)Sc6Al4Cu2 cuboctahedra, edges with two equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, edges with four equivalent Cu(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, faces with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra, and faces with eight equivalent Cu(2)Sc6Al2Cu4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Sc(1,1); three equivalent Sc(2); one Cu(1); one Cu(3); two equivalent Cu(2); and two equivalent Al(2) atoms to form distorted AlSc6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, corners with two equivalent Cu(1)Sc6Al6 cuboctahedra, corners with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, edges with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra, faces with two equivalent Al(1)Sc6Al2Cu4 cuboctahedra, faces with three equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, faces with three equivalent Cu(1)Sc6Al6 cuboctahedra, faces with six equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, and faces with six equivalent Al(2)Sc6Al4Cu2 cuboctahedra. In the second Al site, Al(2) is bonded to two Sc(2,2); four Sc(1,1,1); two equivalent Cu(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlSc6Al4Cu2 cuboctahedra that share corners with four equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, corners with six equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, edges with two equivalent Al(2)Sc6Al4Cu2 cuboctahedra, edges with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, faces with two equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, faces with two equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, faces with four equivalent Cu(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.189
_cell_length_b   5.189
_cell_length_c   8.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.952
_symmetry_Int_Tables_number   1
_cell_volume   197.638
_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
  Sc  Sc0  1  0.333  0.667  0.197  1.0
  Sc  Sc1  1  0.667  0.333  0.316  1.0
  Sc  Sc2  1  0.667  0.333  0.684  1.0
  Sc  Sc3  1  0.333  0.667  0.803  1.0
  Al  Al4  1  0.996  0.004  0.261  1.0
  Al  Al5  1  0.996  0.004  0.739  1.0
  Al  Al6  1  0.831  0.655  0.000  1.0
  Al  Al7  1  0.345  0.169  0.000  1.0
  Cu  Cu8  1  0.832  0.168  0.000  1.0
  Cu  Cu9  1  0.171  0.343  0.500  1.0
  Cu  Cu10  1  0.657  0.829  0.500  1.0
  Cu  Cu11  1  0.171  0.829  0.500  1.0
[/CIF]
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The material structure described by AlCuSc crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(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 Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2); three Sc(1,1); one Cu(1); two equivalent Cu(3); four equivalent Cu(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2); three Sc(1,1); one Cu(1); two equivalent Cu(3); four equivalent Cu(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the fourth Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), one Cu(3), two equivalent Cu(1), two equivalent Cu(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Sc site, Sc(1) is bonded in a 16-coordinate geometry to one Sc(1), three equivalent Sc(2), one Cu(3), two equivalent Cu(1), two equivalent Cu(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two Sc(2,2); four Sc(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted CuSc6Al6 cuboctahedra that share corners with two equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Cu4 cuboctahedra, corners with eight equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, edges with two equivalent Cu(1)Sc6Al6 cuboctahedra, edges with four equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, faces with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, faces with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra, and faces with eight equivalent Al(2)Sc6Al4Cu2 cuboctahedra. In the second Cu site, Cu(2) is bonded to two Sc(1,1); four Sc(2,2); two equivalent Cu(2); two equivalent Cu(3); and two equivalent Al(1) atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Cu(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Cu4 cuboctahedra, corners with six equivalent Al(2)Sc6Al4Cu2 cuboctahedra, edges with two equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, edges with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, faces with two equivalent Cu(1)Sc6Al6 cuboctahedra, faces with two equivalent Al(2)Sc6Al4Cu2 cuboctahedra, faces with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, faces with four equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra. In the third Cu site, Cu(3) is bonded to two Sc(1,1); four Sc(2,2); four equivalent Cu(2); and two equivalent Al(1) atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(1)Sc6Al6 cuboctahedra, corners with four equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Cu4 cuboctahedra, corners with eight equivalent Al(2)Sc6Al4Cu2 cuboctahedra, edges with two equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, edges with four equivalent Cu(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, faces with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra, and faces with eight equivalent Cu(2)Sc6Al2Cu4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Sc(1,1); three equivalent Sc(2); one Cu(1); one Cu(3); two equivalent Cu(2); and two equivalent Al(2) atoms to form distorted AlSc6Al2Cu4 cuboctahedra that share corners with two equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, corners with two equivalent Cu(1)Sc6Al6 cuboctahedra, corners with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, edges with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra, faces with two equivalent Al(1)Sc6Al2Cu4 cuboctahedra, faces with three equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, faces with three equivalent Cu(1)Sc6Al6 cuboctahedra, faces with six equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, and faces with six equivalent Al(2)Sc6Al4Cu2 cuboctahedra. In the second Al site, Al(2) is bonded to two Sc(2,2); four Sc(1,1,1); two equivalent Cu(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlSc6Al4Cu2 cuboctahedra that share corners with four equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Cu4 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, corners with six equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, edges with two equivalent Al(2)Sc6Al4Cu2 cuboctahedra, edges with four equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, faces with two equivalent Cu(2)Sc6Al2Cu4 cuboctahedra, faces with two equivalent Cu(3)Sc6Al2Cu4 cuboctahedra, faces with four equivalent Cu(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Cu2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Cu4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.189
_cell_length_b   5.189
_cell_length_c   8.388
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.952
_symmetry_Int_Tables_number   1
_cell_volume   197.638
_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
  Sc  Sc0  1  0.333  0.667  0.197  1.0
  Sc  Sc1  1  0.667  0.333  0.316  1.0
  Sc  Sc2  1  0.667  0.333  0.684  1.0
  Sc  Sc3  1  0.333  0.667  0.803  1.0
  Al  Al4  1  0.996  0.004  0.261  1.0
  Al  Al5  1  0.996  0.004  0.739  1.0
  Al  Al6  1  0.831  0.655  0.000  1.0
  Al  Al7  1  0.345  0.169  0.000  1.0
  Cu  Cu8  1  0.832  0.168  0.000  1.0
  Cu  Cu9  1  0.171  0.343  0.500  1.0
  Cu  Cu10  1  0.657  0.829  0.500  1.0
  Cu  Cu11  1  0.171  0.829  0.500  1.0
[/CIF]
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