The material structure described by NiAlNb crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(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 Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the third Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Nb(2); four Nb(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted NiNb6Al6 cuboctahedra that share corners with two equivalent Ni(3)Nb6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6Al6 cuboctahedra, corners with eight equivalent Ni(2)Nb6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Nb6Al6 cuboctahedra, edges with four equivalent Ni(3)Nb6Al2Ni4 cuboctahedra, and faces with four equivalent Ni(2)Nb6Al2Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Nb(1), four equivalent Nb(2), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Al(1) atoms to form distorted NiNb6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(2)Nb6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6Al6 cuboctahedra, edges with two equivalent Ni(2)Nb6Al2Ni4 cuboctahedra, faces with two equivalent Ni(1)Nb6Al6 cuboctahedra, faces with four equivalent Ni(2)Nb6Al2Ni4 cuboctahedra, and faces with four equivalent Ni(3)Nb6Al2Ni4 cuboctahedra. In the third Ni site, Ni(3) is bonded to two equivalent Nb(1), four equivalent Nb(2), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiNb6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Nb6Al6 cuboctahedra, corners with four equivalent Ni(3)Nb6Al2Ni4 cuboctahedra, edges with two equivalent Ni(3)Nb6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Nb6Al6 cuboctahedra, and faces with eight equivalent Ni(2)Nb6Al2Ni4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three equivalent Nb(1), three equivalent Nb(2), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Nb(2); four Nb(1,1); two equivalent Ni(1); two equivalent Al(1); and two equivalent Al(2) atoms. is represented by the CIF file [CIF]
data_NbAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.933
_cell_length_b   4.934
_cell_length_c   7.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   61.249
_symmetry_Int_Tables_number   1
_cell_volume   170.602
_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
  Nb  Nb0  1  0.334  0.334  0.551  1.0
  Nb  Nb1  1  0.663  0.663  0.429  1.0
  Nb  Nb2  1  0.663  0.663  0.071  1.0
  Nb  Nb3  1  0.334  0.334  0.949  1.0
  Al  Al4  1  0.992  0.992  0.487  1.0
  Al  Al5  1  0.992  0.992  0.013  1.0
  Al  Al6  1  0.834  0.350  0.750  1.0
  Al  Al7  1  0.350  0.834  0.750  1.0
  Ni  Ni8  1  0.839  0.839  0.750  1.0
  Ni  Ni9  1  0.174  0.653  0.250  1.0
  Ni  Ni10  1  0.653  0.174  0.250  1.0
  Ni  Ni11  1  0.171  0.171  0.250  1.0
[/CIF]
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The material structure described by NiAlNb crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(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 Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), one Ni(1), two equivalent Ni(3), four equivalent Ni(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the third Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Nb(2); four Nb(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted NiNb6Al6 cuboctahedra that share corners with two equivalent Ni(3)Nb6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6Al6 cuboctahedra, corners with eight equivalent Ni(2)Nb6Al2Ni4 cuboctahedra, edges with two equivalent Ni(1)Nb6Al6 cuboctahedra, edges with four equivalent Ni(3)Nb6Al2Ni4 cuboctahedra, and faces with four equivalent Ni(2)Nb6Al2Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Nb(1), four equivalent Nb(2), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Al(1) atoms to form distorted NiNb6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(2)Nb6Al2Ni4 cuboctahedra, corners with four equivalent Ni(1)Nb6Al6 cuboctahedra, edges with two equivalent Ni(2)Nb6Al2Ni4 cuboctahedra, faces with two equivalent Ni(1)Nb6Al6 cuboctahedra, faces with four equivalent Ni(2)Nb6Al2Ni4 cuboctahedra, and faces with four equivalent Ni(3)Nb6Al2Ni4 cuboctahedra. In the third Ni site, Ni(3) is bonded to two equivalent Nb(1), four equivalent Nb(2), four equivalent Ni(2), and two equivalent Al(1) atoms to form distorted NiNb6Al2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Nb6Al6 cuboctahedra, corners with four equivalent Ni(3)Nb6Al2Ni4 cuboctahedra, edges with two equivalent Ni(3)Nb6Al2Ni4 cuboctahedra, edges with four equivalent Ni(1)Nb6Al6 cuboctahedra, and faces with eight equivalent Ni(2)Nb6Al2Ni4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three equivalent Nb(1), three equivalent Nb(2), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Nb(2); four Nb(1,1); two equivalent Ni(1); two equivalent Al(1); and two equivalent Al(2) atoms. is represented by the CIF file [CIF]
data_NbAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.933
_cell_length_b   4.934
_cell_length_c   7.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   61.249
_symmetry_Int_Tables_number   1
_cell_volume   170.602
_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
  Nb  Nb0  1  0.334  0.334  0.551  1.0
  Nb  Nb1  1  0.663  0.663  0.429  1.0
  Nb  Nb2  1  0.663  0.663  0.071  1.0
  Nb  Nb3  1  0.334  0.334  0.949  1.0
  Al  Al4  1  0.992  0.992  0.487  1.0
  Al  Al5  1  0.992  0.992  0.013  1.0
  Al  Al6  1  0.834  0.350  0.750  1.0
  Al  Al7  1  0.350  0.834  0.750  1.0
  Ni  Ni8  1  0.839  0.839  0.750  1.0
  Ni  Ni9  1  0.174  0.653  0.250  1.0
  Ni  Ni10  1  0.653  0.174  0.250  1.0
  Ni  Ni11  1  0.171  0.171  0.250  1.0
[/CIF]
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