The crystal structure described by Zr3Ni20B6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to twelve equivalent Ni(2) atoms to form distorted ZrNi12 cuboctahedra that share edges with twenty-four equivalent Ni(1)ZrNi6B3 tetrahedra and faces with eight equivalent Zr(2)Ni16 tetrahedra. In the second Zr site, Zr(2) is bonded to four equivalent Ni(1) and twelve equivalent Ni(2) atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent Zr(2)Ni16 tetrahedra, edges with twelve equivalent Ni(1)ZrNi6B3 tetrahedra, faces with four equivalent Zr(1)Ni12 cuboctahedra, and faces with four equivalent Ni(1)ZrNi6B3 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Zr(2), six equivalent Ni(2), and three equivalent B(1) atoms to form distorted NiZrNi6B3 tetrahedra that share corners with three equivalent Ni(1)ZrNi6B3 tetrahedra, edges with three equivalent Zr(1)Ni12 cuboctahedra, edges with three equivalent Zr(2)Ni16 tetrahedra, edges with three equivalent Ni(1)ZrNi6B3 tetrahedra,  a faceface with one Zr(2)Ni16 tetrahedra, and faces with six equivalent Ni(1)ZrNi6B3 tetrahedra. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to one Zr(1), two equivalent Zr(2), four equivalent Ni(1), five equivalent Ni(2), and two equivalent B(1) atoms. 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_Zr3(Ni10B3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.558
_cell_length_b   7.558
_cell_length_c   7.558
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   305.297
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.750  0.750  0.750  1.0
  Zr  Zr2  1  0.250  0.250  0.250  1.0
  Ni  Ni3  1  0.614  0.614  0.159  1.0
  Ni  Ni4  1  0.614  0.159  0.614  1.0
  Ni  Ni5  1  0.159  0.614  0.614  1.0
  Ni  Ni6  1  0.614  0.614  0.614  1.0
  Ni  Ni7  1  0.386  0.386  0.841  1.0
  Ni  Ni8  1  0.386  0.841  0.386  1.0
  Ni  Ni9  1  0.841  0.386  0.386  1.0
  Ni  Ni10  1  0.386  0.386  0.386  1.0
  Ni  Ni11  1  0.000  0.000  0.345  1.0
  Ni  Ni12  1  0.655  0.000  0.345  1.0
  Ni  Ni13  1  0.000  0.655  0.345  1.0
  Ni  Ni14  1  0.655  0.345  0.000  1.0
  Ni  Ni15  1  0.000  0.345  0.000  1.0
  Ni  Ni16  1  0.000  0.345  0.655  1.0
  Ni  Ni17  1  0.345  0.655  0.000  1.0
  Ni  Ni18  1  0.345  0.000  0.655  1.0
  Ni  Ni19  1  0.345  0.000  0.000  1.0
  Ni  Ni20  1  0.000  0.000  0.655  1.0
  Ni  Ni21  1  0.000  0.655  0.000  1.0
  Ni  Ni22  1  0.655  0.000  0.000  1.0
  B  B23  1  0.732  0.732  0.268  1.0
  B  B24  1  0.268  0.732  0.268  1.0
  B  B25  1  0.732  0.268  0.268  1.0
  B  B26  1  0.268  0.268  0.732  1.0
  B  B27  1  0.732  0.268  0.732  1.0
  B  B28  1  0.268  0.732  0.732  1.0
[/CIF]
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The crystal structure described by Zr3Ni20B6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to twelve equivalent Ni(2) atoms to form distorted ZrNi12 cuboctahedra that share edges with twenty-four equivalent Ni(1)ZrNi6B3 tetrahedra and faces with eight equivalent Zr(2)Ni16 tetrahedra. In the second Zr site, Zr(2) is bonded to four equivalent Ni(1) and twelve equivalent Ni(2) atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent Zr(2)Ni16 tetrahedra, edges with twelve equivalent Ni(1)ZrNi6B3 tetrahedra, faces with four equivalent Zr(1)Ni12 cuboctahedra, and faces with four equivalent Ni(1)ZrNi6B3 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Zr(2), six equivalent Ni(2), and three equivalent B(1) atoms to form distorted NiZrNi6B3 tetrahedra that share corners with three equivalent Ni(1)ZrNi6B3 tetrahedra, edges with three equivalent Zr(1)Ni12 cuboctahedra, edges with three equivalent Zr(2)Ni16 tetrahedra, edges with three equivalent Ni(1)ZrNi6B3 tetrahedra,  a faceface with one Zr(2)Ni16 tetrahedra, and faces with six equivalent Ni(1)ZrNi6B3 tetrahedra. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to one Zr(1), two equivalent Zr(2), four equivalent Ni(1), five equivalent Ni(2), and two equivalent B(1) atoms. 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_Zr3(Ni10B3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.558
_cell_length_b   7.558
_cell_length_c   7.558
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   305.297
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.750  0.750  0.750  1.0
  Zr  Zr2  1  0.250  0.250  0.250  1.0
  Ni  Ni3  1  0.614  0.614  0.159  1.0
  Ni  Ni4  1  0.614  0.159  0.614  1.0
  Ni  Ni5  1  0.159  0.614  0.614  1.0
  Ni  Ni6  1  0.614  0.614  0.614  1.0
  Ni  Ni7  1  0.386  0.386  0.841  1.0
  Ni  Ni8  1  0.386  0.841  0.386  1.0
  Ni  Ni9  1  0.841  0.386  0.386  1.0
  Ni  Ni10  1  0.386  0.386  0.386  1.0
  Ni  Ni11  1  0.000  0.000  0.345  1.0
  Ni  Ni12  1  0.655  0.000  0.345  1.0
  Ni  Ni13  1  0.000  0.655  0.345  1.0
  Ni  Ni14  1  0.655  0.345  0.000  1.0
  Ni  Ni15  1  0.000  0.345  0.000  1.0
  Ni  Ni16  1  0.000  0.345  0.655  1.0
  Ni  Ni17  1  0.345  0.655  0.000  1.0
  Ni  Ni18  1  0.345  0.000  0.655  1.0
  Ni  Ni19  1  0.345  0.000  0.000  1.0
  Ni  Ni20  1  0.000  0.000  0.655  1.0
  Ni  Ni21  1  0.000  0.655  0.000  1.0
  Ni  Ni22  1  0.655  0.000  0.000  1.0
  B  B23  1  0.732  0.732  0.268  1.0
  B  B24  1  0.268  0.732  0.268  1.0
  B  B25  1  0.732  0.268  0.268  1.0
  B  B26  1  0.268  0.268  0.732  1.0
  B  B27  1  0.732  0.268  0.732  1.0
  B  B28  1  0.268  0.732  0.732  1.0
[/CIF]
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