The material structure described by Ni20Al3B6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 14-coordinate geometry to four equivalent Ni(2), five equivalent Ni(1), one Al(1), two equivalent Al(2), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded to six equivalent Ni(1), one Al(2), and three equivalent B(1) atoms to form NiAlNi6B3 tetrahedra that share corners with three equivalent Ni(2)AlNi6B3 tetrahedra, edges with three equivalent Al(1)Ni12 cuboctahedra, edges with three equivalent Ni(2)AlNi6B3 tetrahedra, edges with three equivalent Al(2)Ni16 tetrahedra,  a faceface with one Al(2)Ni16 tetrahedra, and faces with six equivalent Ni(2)AlNi6B3 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to twelve equivalent Ni(1) atoms to form AlNi12 cuboctahedra that share edges with twenty-four equivalent Ni(2)AlNi6B3 tetrahedra and faces with eight equivalent Al(2)Ni16 tetrahedra. In the second Al site, Al(2) is bonded to four equivalent Ni(2) and twelve equivalent Ni(1) atoms to form distorted AlNi16 tetrahedra that share edges with six equivalent Al(2)Ni16 tetrahedra, edges with twelve equivalent Ni(2)AlNi6B3 tetrahedra, faces with four equivalent Al(1)Ni12 cuboctahedra, and faces with four equivalent Ni(2)AlNi6B3 tetrahedra. B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al3(Ni10B3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.339
_cell_length_b   7.339
_cell_length_c   7.339
_cell_angle_alpha   60.004
_cell_angle_beta   60.004
_cell_angle_gamma   60.004
_symmetry_Int_Tables_number   1
_cell_volume   279.576
_cell_formula_units_Z   1
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
  Al  Al0  1  0.000  1.000  0.000  1.0
  Al  Al1  1  0.750  0.750  0.750  1.0
  Al  Al2  1  0.250  0.250  0.250  1.0
  Ni  Ni3  1  1.000  0.338  0.662  1.0
  Ni  Ni4  1  1.000  1.000  0.662  1.0
  Ni  Ni5  1  0.662  0.338  0.000  1.0
  Ni  Ni6  1  0.000  0.338  0.000  1.0
  Ni  Ni7  1  0.338  1.000  0.662  1.0
  Ni  Ni8  1  0.338  0.000  0.000  1.0
  Ni  Ni9  1  0.662  1.000  1.000  1.0
  Ni  Ni10  1  0.338  0.662  0.000  1.0
  Ni  Ni11  1  0.662  1.000  0.338  1.0
  Ni  Ni12  1  0.000  0.000  0.338  1.0
  Ni  Ni13  1  1.000  0.662  0.000  1.0
  Ni  Ni14  1  0.000  0.662  0.338  1.0
  Ni  Ni15  1  0.618  0.147  0.618  1.0
  Ni  Ni16  1  0.382  0.382  0.853  1.0
  Ni  Ni17  1  0.853  0.382  0.382  1.0
  Ni  Ni18  1  0.382  0.383  0.382  1.0
  Ni  Ni19  1  0.147  0.618  0.618  1.0
  Ni  Ni20  1  0.618  0.618  0.618  1.0
  Ni  Ni21  1  0.618  0.618  0.147  1.0
  Ni  Ni22  1  0.382  0.853  0.382  1.0
  B  B23  1  0.726  0.274  0.726  1.0
  B  B24  1  0.726  0.274  0.274  1.0
  B  B25  1  0.274  0.726  0.726  1.0
  B  B26  1  0.274  0.274  0.726  1.0
  B  B27  1  0.726  0.726  0.274  1.0
  B  B28  1  0.274  0.726  0.274  1.0
[/CIF]
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The material structure described by Ni20Al3B6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 14-coordinate geometry to four equivalent Ni(2), five equivalent Ni(1), one Al(1), two equivalent Al(2), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded to six equivalent Ni(1), one Al(2), and three equivalent B(1) atoms to form NiAlNi6B3 tetrahedra that share corners with three equivalent Ni(2)AlNi6B3 tetrahedra, edges with three equivalent Al(1)Ni12 cuboctahedra, edges with three equivalent Ni(2)AlNi6B3 tetrahedra, edges with three equivalent Al(2)Ni16 tetrahedra,  a faceface with one Al(2)Ni16 tetrahedra, and faces with six equivalent Ni(2)AlNi6B3 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to twelve equivalent Ni(1) atoms to form AlNi12 cuboctahedra that share edges with twenty-four equivalent Ni(2)AlNi6B3 tetrahedra and faces with eight equivalent Al(2)Ni16 tetrahedra. In the second Al site, Al(2) is bonded to four equivalent Ni(2) and twelve equivalent Ni(1) atoms to form distorted AlNi16 tetrahedra that share edges with six equivalent Al(2)Ni16 tetrahedra, edges with twelve equivalent Ni(2)AlNi6B3 tetrahedra, faces with four equivalent Al(1)Ni12 cuboctahedra, and faces with four equivalent Ni(2)AlNi6B3 tetrahedra. B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al3(Ni10B3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.339
_cell_length_b   7.339
_cell_length_c   7.339
_cell_angle_alpha   60.004
_cell_angle_beta   60.004
_cell_angle_gamma   60.004
_symmetry_Int_Tables_number   1
_cell_volume   279.576
_cell_formula_units_Z   1
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
  Al  Al0  1  0.000  1.000  0.000  1.0
  Al  Al1  1  0.750  0.750  0.750  1.0
  Al  Al2  1  0.250  0.250  0.250  1.0
  Ni  Ni3  1  1.000  0.338  0.662  1.0
  Ni  Ni4  1  1.000  1.000  0.662  1.0
  Ni  Ni5  1  0.662  0.338  0.000  1.0
  Ni  Ni6  1  0.000  0.338  0.000  1.0
  Ni  Ni7  1  0.338  1.000  0.662  1.0
  Ni  Ni8  1  0.338  0.000  0.000  1.0
  Ni  Ni9  1  0.662  1.000  1.000  1.0
  Ni  Ni10  1  0.338  0.662  0.000  1.0
  Ni  Ni11  1  0.662  1.000  0.338  1.0
  Ni  Ni12  1  0.000  0.000  0.338  1.0
  Ni  Ni13  1  1.000  0.662  0.000  1.0
  Ni  Ni14  1  0.000  0.662  0.338  1.0
  Ni  Ni15  1  0.618  0.147  0.618  1.0
  Ni  Ni16  1  0.382  0.382  0.853  1.0
  Ni  Ni17  1  0.853  0.382  0.382  1.0
  Ni  Ni18  1  0.382  0.383  0.382  1.0
  Ni  Ni19  1  0.147  0.618  0.618  1.0
  Ni  Ni20  1  0.618  0.618  0.618  1.0
  Ni  Ni21  1  0.618  0.618  0.147  1.0
  Ni  Ni22  1  0.382  0.853  0.382  1.0
  B  B23  1  0.726  0.274  0.726  1.0
  B  B24  1  0.726  0.274  0.274  1.0
  B  B25  1  0.274  0.726  0.726  1.0
  B  B26  1  0.274  0.274  0.726  1.0
  B  B27  1  0.726  0.726  0.274  1.0
  B  B28  1  0.274  0.726  0.274  1.0
[/CIF]
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