The material structure described by ScNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 12-coordinate geometry to three equivalent Sc(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 Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Sc(2), four equivalent Sc(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted NiSc6Al6 cuboctahedra that share corners with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Sc6Al6 cuboctahedra, edges with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Sc6Al4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Al(1) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Sc(1), four equivalent Sc(2), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiSc6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, corners with eight equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Sc(1), three equivalent Sc(2), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent Al(2) atoms to form distorted AlSc6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with two equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra, faces with two equivalent Al(1)Sc6Al2Ni4 cuboctahedra, faces with three equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with three equivalent Ni(1)Sc6Al6 cuboctahedra, and faces with six equivalent Al(2)Sc6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Sc(2), four equivalent Sc(1), two equivalent Ni(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlSc6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with two equivalent Al(2)Sc6Al4Ni2 cuboctahedra, faces with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with four equivalent Ni(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.113
_cell_length_b   5.113
_cell_length_c   8.186
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.219
_symmetry_Int_Tables_number   1
_cell_volume   186.813
_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  0.203  1.0
  Sc  Sc1  1  0.669  0.331  0.325  1.0
  Sc  Sc2  1  0.669  0.331  0.675  1.0
  Sc  Sc3  1  0.333  0.667  0.797  1.0
  Al  Al4  1  0.994  0.006  0.264  1.0
  Al  Al5  1  0.994  0.006  0.736  1.0
  Al  Al6  1  0.832  0.656  0.000  1.0
  Al  Al7  1  0.344  0.168  0.000  1.0
  Ni  Ni8  1  0.833  0.167  0.000  1.0
  Ni  Ni9  1  0.174  0.345  0.500  1.0
  Ni  Ni10  1  0.655  0.826  0.500  1.0
  Ni  Ni11  1  0.170  0.830  0.500  1.0
[/CIF]
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The material structure described by ScNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 12-coordinate geometry to three equivalent Sc(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 Sc site, Sc(2) is bonded in a 16-coordinate geometry to one Sc(2), three equivalent Sc(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Sc(2), four equivalent Sc(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted NiSc6Al6 cuboctahedra that share corners with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Sc6Al6 cuboctahedra, edges with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Sc6Al4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Al(1) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Sc(1), four equivalent Sc(2), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiSc6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, corners with eight equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Sc(1), three equivalent Sc(2), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent Al(2) atoms to form distorted AlSc6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with two equivalent Ni(1)Sc6Al6 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra, faces with two equivalent Al(1)Sc6Al2Ni4 cuboctahedra, faces with three equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with three equivalent Ni(1)Sc6Al6 cuboctahedra, and faces with six equivalent Al(2)Sc6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Sc(2), four equivalent Sc(1), two equivalent Ni(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlSc6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sc6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, edges with two equivalent Al(2)Sc6Al4Ni2 cuboctahedra, faces with two equivalent Ni(3)Sc6Al2Ni4 cuboctahedra, faces with four equivalent Ni(1)Sc6Al6 cuboctahedra, faces with four equivalent Al(2)Sc6Al4Ni2 cuboctahedra, and faces with six equivalent Al(1)Sc6Al2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.113
_cell_length_b   5.113
_cell_length_c   8.186
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.219
_symmetry_Int_Tables_number   1
_cell_volume   186.813
_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  0.203  1.0
  Sc  Sc1  1  0.669  0.331  0.325  1.0
  Sc  Sc2  1  0.669  0.331  0.675  1.0
  Sc  Sc3  1  0.333  0.667  0.797  1.0
  Al  Al4  1  0.994  0.006  0.264  1.0
  Al  Al5  1  0.994  0.006  0.736  1.0
  Al  Al6  1  0.832  0.656  0.000  1.0
  Al  Al7  1  0.344  0.168  0.000  1.0
  Ni  Ni8  1  0.833  0.167  0.000  1.0
  Ni  Ni9  1  0.174  0.345  0.500  1.0
  Ni  Ni10  1  0.655  0.826  0.500  1.0
  Ni  Ni11  1  0.170  0.830  0.500  1.0
[/CIF]
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