The material described by YNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 12-coordinate geometry to three equivalent Y(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Y site, Y(2) is bonded in a 16-coordinate geometry to one Y(2), three equivalent Y(1), three equivalent Ni(2), four equivalent Ni(1), one Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Y(1), four equivalent Y(2), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(3) atoms to form distorted NiY6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, corners with four equivalent Ni(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(1)Y6Al4Ni2 cuboctahedra, corners with six equivalent Al(2)Y6Al4Ni2 cuboctahedra, edges with two equivalent Ni(1)Y6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, faces with two equivalent Al(1)Y6Al4Ni2 cuboctahedra, faces with two equivalent Al(2)Y6Al4Ni2 cuboctahedra, faces with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, faces with four equivalent Al(3)Y6Ni6 cuboctahedra, and faces with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent Y(1), three equivalent Y(2), two equivalent Ni(1), one Al(1), one Al(3), and two equivalent Al(2) atoms to form distorted NiY6Al4Ni2 cuboctahedra that share corners with two equivalent Al(1)Y6Al4Ni2 cuboctahedra, corners with two equivalent Al(3)Y6Ni6 cuboctahedra, corners with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, edges with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra, faces with two equivalent Ni(2)Y6Al4Ni2 cuboctahedra, faces with three equivalent Al(1)Y6Al4Ni2 cuboctahedra, faces with three equivalent Al(3)Y6Ni6 cuboctahedra, faces with six equivalent Ni(1)Y6Al2Ni4 cuboctahedra, and faces with six equivalent Al(2)Y6Al4Ni2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Y(2), four equivalent Y(1), two equivalent Ni(2), and four equivalent Al(2) atoms to form distorted AlY6Al4Ni2 cuboctahedra that share corners with two equivalent Al(3)Y6Ni6 cuboctahedra, corners with four equivalent Ni(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(1)Y6Al4Ni2 cuboctahedra, corners with eight equivalent Ni(1)Y6Al2Ni4 cuboctahedra, edges with two equivalent Al(1)Y6Al4Ni2 cuboctahedra, edges with four equivalent Al(3)Y6Ni6 cuboctahedra, faces with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, faces with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra, and faces with eight equivalent Al(2)Y6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Y(2), four equivalent Y(1), two equivalent Ni(2), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlY6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Y6Ni6 cuboctahedra, corners with six equivalent Ni(1)Y6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Y6Al4Ni2 cuboctahedra, edges with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, faces with two equivalent Ni(1)Y6Al2Ni4 cuboctahedra, faces with two equivalent Al(3)Y6Ni6 cuboctahedra, faces with four equivalent Al(1)Y6Al4Ni2 cuboctahedra, faces with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, and faces with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Y(1), four equivalent Y(2), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted AlY6Ni6 cuboctahedra that share corners with two equivalent Al(1)Y6Al4Ni2 cuboctahedra, corners with four equivalent Ni(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Y6Ni6 cuboctahedra, corners with eight equivalent Al(2)Y6Al4Ni2 cuboctahedra, edges with two equivalent Al(3)Y6Ni6 cuboctahedra, edges with four equivalent Al(1)Y6Al4Ni2 cuboctahedra, faces with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, faces with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra, and faces with eight equivalent Ni(1)Y6Al2Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_YAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.391
_cell_length_b   5.280
_cell_length_c   8.616
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.302
_symmetry_Int_Tables_number   1
_cell_volume   210.852
_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
  Y  Y0  1  0.339  0.323  0.543  1.0
  Y  Y1  1  0.669  0.662  0.432  1.0
  Y  Y2  1  0.669  0.662  0.068  1.0
  Y  Y3  1  0.339  0.323  0.957  1.0
  Al  Al4  1  0.835  0.330  0.750  1.0
  Al  Al5  1  0.332  0.831  0.750  1.0
  Al  Al6  1  0.837  0.831  0.750  1.0
  Al  Al7  1  0.147  0.705  0.250  1.0
  Ni  Ni8  1  0.668  0.178  0.250  1.0
  Ni  Ni9  1  0.154  0.178  0.250  1.0
  Ni  Ni10  1  0.006  0.989  0.510  1.0
  Ni  Ni11  1  0.006  0.989  0.990  1.0
[/CIF]
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The material described by YNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 12-coordinate geometry to three equivalent Y(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Y site, Y(2) is bonded in a 16-coordinate geometry to one Y(2), three equivalent Y(1), three equivalent Ni(2), four equivalent Ni(1), one Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Y(1), four equivalent Y(2), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(3) atoms to form distorted NiY6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, corners with four equivalent Ni(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(1)Y6Al4Ni2 cuboctahedra, corners with six equivalent Al(2)Y6Al4Ni2 cuboctahedra, edges with two equivalent Ni(1)Y6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, faces with two equivalent Al(1)Y6Al4Ni2 cuboctahedra, faces with two equivalent Al(2)Y6Al4Ni2 cuboctahedra, faces with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, faces with four equivalent Al(3)Y6Ni6 cuboctahedra, and faces with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent Y(1), three equivalent Y(2), two equivalent Ni(1), one Al(1), one Al(3), and two equivalent Al(2) atoms to form distorted NiY6Al4Ni2 cuboctahedra that share corners with two equivalent Al(1)Y6Al4Ni2 cuboctahedra, corners with two equivalent Al(3)Y6Ni6 cuboctahedra, corners with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, corners with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, edges with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra, faces with two equivalent Ni(2)Y6Al4Ni2 cuboctahedra, faces with three equivalent Al(1)Y6Al4Ni2 cuboctahedra, faces with three equivalent Al(3)Y6Ni6 cuboctahedra, faces with six equivalent Ni(1)Y6Al2Ni4 cuboctahedra, and faces with six equivalent Al(2)Y6Al4Ni2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Y(2), four equivalent Y(1), two equivalent Ni(2), and four equivalent Al(2) atoms to form distorted AlY6Al4Ni2 cuboctahedra that share corners with two equivalent Al(3)Y6Ni6 cuboctahedra, corners with four equivalent Ni(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(1)Y6Al4Ni2 cuboctahedra, corners with eight equivalent Ni(1)Y6Al2Ni4 cuboctahedra, edges with two equivalent Al(1)Y6Al4Ni2 cuboctahedra, edges with four equivalent Al(3)Y6Ni6 cuboctahedra, faces with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, faces with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra, and faces with eight equivalent Al(2)Y6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Y(2), four equivalent Y(1), two equivalent Ni(2), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlY6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Y6Ni6 cuboctahedra, corners with six equivalent Ni(1)Y6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Y6Al4Ni2 cuboctahedra, edges with four equivalent Ni(1)Y6Al2Ni4 cuboctahedra, faces with two equivalent Ni(1)Y6Al2Ni4 cuboctahedra, faces with two equivalent Al(3)Y6Ni6 cuboctahedra, faces with four equivalent Al(1)Y6Al4Ni2 cuboctahedra, faces with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, and faces with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Y(1), four equivalent Y(2), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted AlY6Ni6 cuboctahedra that share corners with two equivalent Al(1)Y6Al4Ni2 cuboctahedra, corners with four equivalent Ni(2)Y6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Y6Ni6 cuboctahedra, corners with eight equivalent Al(2)Y6Al4Ni2 cuboctahedra, edges with two equivalent Al(3)Y6Ni6 cuboctahedra, edges with four equivalent Al(1)Y6Al4Ni2 cuboctahedra, faces with four equivalent Al(2)Y6Al4Ni2 cuboctahedra, faces with six equivalent Ni(2)Y6Al4Ni2 cuboctahedra, and faces with eight equivalent Ni(1)Y6Al2Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_YAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.391
_cell_length_b   5.280
_cell_length_c   8.616
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.302
_symmetry_Int_Tables_number   1
_cell_volume   210.852
_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
  Y  Y0  1  0.339  0.323  0.543  1.0
  Y  Y1  1  0.669  0.662  0.432  1.0
  Y  Y2  1  0.669  0.662  0.068  1.0
  Y  Y3  1  0.339  0.323  0.957  1.0
  Al  Al4  1  0.835  0.330  0.750  1.0
  Al  Al5  1  0.332  0.831  0.750  1.0
  Al  Al6  1  0.837  0.831  0.750  1.0
  Al  Al7  1  0.147  0.705  0.250  1.0
  Ni  Ni8  1  0.668  0.178  0.250  1.0
  Ni  Ni9  1  0.154  0.178  0.250  1.0
  Ni  Ni10  1  0.006  0.989  0.510  1.0
  Ni  Ni11  1  0.006  0.989  0.990  1.0
[/CIF]
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