The material structure described by Ni4Zn crystallizes in the trigonal R-3m space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Ni(2), six equivalent Ni(1), and three equivalent Zn(1) atoms to form NiZn3Ni9 cuboctahedra that share corners with three equivalent Ni(2)Ni12 cuboctahedra; corners with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; edges with six equivalent Zn(1)Zn6Ni6 cuboctahedra; edges with nine Ni(2,2)Ni12 cuboctahedra; edges with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; faces with six equivalent Ni(2)Ni12 cuboctahedra; faces with six equivalent Ni(1)Zn3Ni9 cuboctahedra; and faces with six equivalent Zn(1)Zn6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent Ni(1) and nine Ni(2,2) atoms to form NiNi12 cuboctahedra that share corners with three equivalent Ni(1)Zn3Ni9 cuboctahedra; corners with three equivalent Zn(1)Zn6Ni6 cuboctahedra; corners with six equivalent Ni(2)Ni12 cuboctahedra; edges with three equivalent Zn(1)Zn6Ni6 cuboctahedra; edges with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; edges with twelve Ni(2,2)Ni12 cuboctahedra; faces with six equivalent Ni(1)Zn3Ni9 cuboctahedra; and faces with twelve Ni(2,2)Ni12 cuboctahedra. In the third Ni site, Ni(2) is bonded to three equivalent Ni(1) and nine Ni(2,2) atoms to form NiNi12 cuboctahedra that share corners with three equivalent Ni(1)Zn3Ni9 cuboctahedra; corners with three equivalent Zn(1)Zn6Ni6 cuboctahedra; corners with six equivalent Ni(2)Ni12 cuboctahedra; edges with three equivalent Zn(1)Zn6Ni6 cuboctahedra; edges with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; edges with twelve Ni(2,2)Ni12 cuboctahedra; faces with six equivalent Ni(1)Zn3Ni9 cuboctahedra; and faces with twelve Ni(2,2)Ni12 cuboctahedra. In the fourth Ni site, Ni(2) is bonded to three equivalent Ni(1) and nine Ni(2,2) atoms to form NiNi12 cuboctahedra that share corners with three equivalent Ni(1)Zn3Ni9 cuboctahedra; corners with three equivalent Zn(1)Zn6Ni6 cuboctahedra; corners with six equivalent Ni(2)Ni12 cuboctahedra; edges with three equivalent Zn(1)Zn6Ni6 cuboctahedra; edges with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; edges with twelve Ni(2,2)Ni12 cuboctahedra; faces with six equivalent Ni(1)Zn3Ni9 cuboctahedra; and faces with twelve Ni(2,2)Ni12 cuboctahedra. Zn(1) is bonded to six equivalent Ni(1) and six equivalent Zn(1) atoms to form ZnZn6Ni6 cuboctahedra that share corners with six equivalent Ni(2)Ni12 cuboctahedra, corners with six equivalent Zn(1)Zn6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Zn(1)Zn6Ni6 cuboctahedra, edges with twelve equivalent Ni(1)Zn3Ni9 cuboctahedra, faces with six equivalent Zn(1)Zn6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zn3Ni9 cuboctahedra. is represented by the CIF card [CIF]
data_ZnNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.257
_cell_length_b   10.257
_cell_length_c   10.257
_cell_angle_alpha   14.163
_cell_angle_beta   14.163
_cell_angle_gamma   14.163
_symmetry_Int_Tables_number   1
_cell_volume   56.235
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.599  0.599  0.599  1.0
  Ni  Ni2  1  0.199  0.199  0.199  1.0
  Ni  Ni3  1  0.801  0.801  0.801  1.0
  Ni  Ni4  1  0.401  0.401  0.401  1.0
[/CIF]
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The material structure described by Ni4Zn crystallizes in the trigonal R-3m space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Ni(2), six equivalent Ni(1), and three equivalent Zn(1) atoms to form NiZn3Ni9 cuboctahedra that share corners with three equivalent Ni(2)Ni12 cuboctahedra; corners with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; edges with six equivalent Zn(1)Zn6Ni6 cuboctahedra; edges with nine Ni(2,2)Ni12 cuboctahedra; edges with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; faces with six equivalent Ni(2)Ni12 cuboctahedra; faces with six equivalent Ni(1)Zn3Ni9 cuboctahedra; and faces with six equivalent Zn(1)Zn6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to three equivalent Ni(1) and nine Ni(2,2) atoms to form NiNi12 cuboctahedra that share corners with three equivalent Ni(1)Zn3Ni9 cuboctahedra; corners with three equivalent Zn(1)Zn6Ni6 cuboctahedra; corners with six equivalent Ni(2)Ni12 cuboctahedra; edges with three equivalent Zn(1)Zn6Ni6 cuboctahedra; edges with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; edges with twelve Ni(2,2)Ni12 cuboctahedra; faces with six equivalent Ni(1)Zn3Ni9 cuboctahedra; and faces with twelve Ni(2,2)Ni12 cuboctahedra. In the third Ni site, Ni(2) is bonded to three equivalent Ni(1) and nine Ni(2,2) atoms to form NiNi12 cuboctahedra that share corners with three equivalent Ni(1)Zn3Ni9 cuboctahedra; corners with three equivalent Zn(1)Zn6Ni6 cuboctahedra; corners with six equivalent Ni(2)Ni12 cuboctahedra; edges with three equivalent Zn(1)Zn6Ni6 cuboctahedra; edges with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; edges with twelve Ni(2,2)Ni12 cuboctahedra; faces with six equivalent Ni(1)Zn3Ni9 cuboctahedra; and faces with twelve Ni(2,2)Ni12 cuboctahedra. In the fourth Ni site, Ni(2) is bonded to three equivalent Ni(1) and nine Ni(2,2) atoms to form NiNi12 cuboctahedra that share corners with three equivalent Ni(1)Zn3Ni9 cuboctahedra; corners with three equivalent Zn(1)Zn6Ni6 cuboctahedra; corners with six equivalent Ni(2)Ni12 cuboctahedra; edges with three equivalent Zn(1)Zn6Ni6 cuboctahedra; edges with nine equivalent Ni(1)Zn3Ni9 cuboctahedra; edges with twelve Ni(2,2)Ni12 cuboctahedra; faces with six equivalent Ni(1)Zn3Ni9 cuboctahedra; and faces with twelve Ni(2,2)Ni12 cuboctahedra. Zn(1) is bonded to six equivalent Ni(1) and six equivalent Zn(1) atoms to form ZnZn6Ni6 cuboctahedra that share corners with six equivalent Ni(2)Ni12 cuboctahedra, corners with six equivalent Zn(1)Zn6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Zn(1)Zn6Ni6 cuboctahedra, edges with twelve equivalent Ni(1)Zn3Ni9 cuboctahedra, faces with six equivalent Zn(1)Zn6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zn3Ni9 cuboctahedra. is represented by the CIF card [CIF]
data_ZnNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.257
_cell_length_b   10.257
_cell_length_c   10.257
_cell_angle_alpha   14.163
_cell_angle_beta   14.163
_cell_angle_gamma   14.163
_symmetry_Int_Tables_number   1
_cell_volume   56.235
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.599  0.599  0.599  1.0
  Ni  Ni2  1  0.199  0.199  0.199  1.0
  Ni  Ni3  1  0.801  0.801  0.801  1.0
  Ni  Ni4  1  0.401  0.401  0.401  1.0
[/CIF]
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