The material described by Ni21Zn2B20 crystallizes in the tetragonal I4/mmm space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to one Zn(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent B(3), and four equivalent B(2) atoms. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to two equivalent Zn(1), two equivalent B(2), and four equivalent B(1) atoms. In the fourth Ni site, Ni(4) is bonded in a 4-coordinate geometry to four equivalent B(1) atoms. In the fifth Ni site, Ni(5) is bonded in a distorted square co-planar geometry to two equivalent Zn(1) and four equivalent B(3) atoms. In the sixth Ni site, Ni(6) is bonded in a 9-coordinate geometry to one Zn(1), four equivalent B(1), and four equivalent B(2) atoms. Zn(1) is bonded in a 10-coordinate geometry to one Ni(5), one Ni(6), four equivalent Ni(1), and four equivalent Ni(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Ni(2), one Ni(4), one Ni(6), two equivalent Ni(1), two equivalent Ni(3), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Ni(3), one Ni(6), two equivalent Ni(1), two equivalent Ni(2), one B(3), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ni(5), two equivalent Ni(2), four equivalent Ni(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_Zn2Ni21B20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.763
_cell_length_b   8.763
_cell_length_c   8.763
_cell_angle_alpha   131.532
_cell_angle_beta   131.532
_cell_angle_gamma   70.970
_symmetry_Int_Tables_number   1
_cell_volume   369.233
_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  0.810  0.810  0.000  1.0
  Zn  Zn1  1  0.190  0.190  0.000  1.0
  Ni  Ni2  1  0.899  0.198  0.299  1.0
  Ni  Ni3  1  0.899  0.600  0.701  1.0
  Ni  Ni4  1  0.198  0.899  0.299  1.0
  Ni  Ni5  1  0.600  0.899  0.701  1.0
  Ni  Ni6  1  0.101  0.802  0.701  1.0
  Ni  Ni7  1  0.101  0.400  0.299  1.0
  Ni  Ni8  1  0.802  0.101  0.701  1.0
  Ni  Ni9  1  0.400  0.101  0.299  1.0
  Ni  Ni10  1  0.240  0.500  0.740  1.0
  Ni  Ni11  1  0.760  0.500  0.260  1.0
  Ni  Ni12  1  0.500  0.760  0.260  1.0
  Ni  Ni13  1  0.500  0.240  0.740  1.0
  Ni  Ni14  1  0.000  0.000  0.500  1.0
  Ni  Ni15  1  0.500  0.500  0.500  1.0
  Ni  Ni16  1  0.000  0.500  0.000  1.0
  Ni  Ni17  1  0.500  0.000  0.000  1.0
  Ni  Ni18  1  0.750  0.250  0.500  1.0
  Ni  Ni19  1  0.250  0.750  0.500  1.0
  Ni  Ni20  1  0.000  0.000  0.000  1.0
  Ni  Ni21  1  0.638  0.638  0.000  1.0
  Ni  Ni22  1  0.362  0.362  0.000  1.0
  B  B23  1  0.654  0.953  0.299  1.0
  B  B24  1  0.654  0.355  0.701  1.0
  B  B25  1  0.953  0.654  0.299  1.0
  B  B26  1  0.355  0.654  0.701  1.0
  B  B27  1  0.346  0.047  0.701  1.0
  B  B28  1  0.346  0.645  0.299  1.0
  B  B29  1  0.047  0.346  0.701  1.0
  B  B30  1  0.645  0.346  0.299  1.0
  B  B31  1  0.188  0.188  0.589  1.0
  B  B32  1  0.600  0.600  0.411  1.0
  B  B33  1  0.188  0.600  0.000  1.0
  B  B34  1  0.600  0.188  0.000  1.0
  B  B35  1  0.812  0.812  0.411  1.0
  B  B36  1  0.400  0.400  0.589  1.0
  B  B37  1  0.812  0.400  0.000  1.0
  B  B38  1  0.400  0.812  0.000  1.0
  B  B39  1  0.203  0.203  0.406  1.0
  B  B40  1  0.797  0.797  0.594  1.0
  B  B41  1  0.203  0.797  0.000  1.0
  B  B42  1  0.797  0.203  0.000  1.0
[/CIF]
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The material described by Ni21Zn2B20 crystallizes in the tetragonal I4/mmm space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to one Zn(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent B(3), and four equivalent B(2) atoms. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to two equivalent Zn(1), two equivalent B(2), and four equivalent B(1) atoms. In the fourth Ni site, Ni(4) is bonded in a 4-coordinate geometry to four equivalent B(1) atoms. In the fifth Ni site, Ni(5) is bonded in a distorted square co-planar geometry to two equivalent Zn(1) and four equivalent B(3) atoms. In the sixth Ni site, Ni(6) is bonded in a 9-coordinate geometry to one Zn(1), four equivalent B(1), and four equivalent B(2) atoms. Zn(1) is bonded in a 10-coordinate geometry to one Ni(5), one Ni(6), four equivalent Ni(1), and four equivalent Ni(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Ni(2), one Ni(4), one Ni(6), two equivalent Ni(1), two equivalent Ni(3), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Ni(3), one Ni(6), two equivalent Ni(1), two equivalent Ni(2), one B(3), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ni(5), two equivalent Ni(2), four equivalent Ni(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_Zn2Ni21B20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.763
_cell_length_b   8.763
_cell_length_c   8.763
_cell_angle_alpha   131.532
_cell_angle_beta   131.532
_cell_angle_gamma   70.970
_symmetry_Int_Tables_number   1
_cell_volume   369.233
_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  0.810  0.810  0.000  1.0
  Zn  Zn1  1  0.190  0.190  0.000  1.0
  Ni  Ni2  1  0.899  0.198  0.299  1.0
  Ni  Ni3  1  0.899  0.600  0.701  1.0
  Ni  Ni4  1  0.198  0.899  0.299  1.0
  Ni  Ni5  1  0.600  0.899  0.701  1.0
  Ni  Ni6  1  0.101  0.802  0.701  1.0
  Ni  Ni7  1  0.101  0.400  0.299  1.0
  Ni  Ni8  1  0.802  0.101  0.701  1.0
  Ni  Ni9  1  0.400  0.101  0.299  1.0
  Ni  Ni10  1  0.240  0.500  0.740  1.0
  Ni  Ni11  1  0.760  0.500  0.260  1.0
  Ni  Ni12  1  0.500  0.760  0.260  1.0
  Ni  Ni13  1  0.500  0.240  0.740  1.0
  Ni  Ni14  1  0.000  0.000  0.500  1.0
  Ni  Ni15  1  0.500  0.500  0.500  1.0
  Ni  Ni16  1  0.000  0.500  0.000  1.0
  Ni  Ni17  1  0.500  0.000  0.000  1.0
  Ni  Ni18  1  0.750  0.250  0.500  1.0
  Ni  Ni19  1  0.250  0.750  0.500  1.0
  Ni  Ni20  1  0.000  0.000  0.000  1.0
  Ni  Ni21  1  0.638  0.638  0.000  1.0
  Ni  Ni22  1  0.362  0.362  0.000  1.0
  B  B23  1  0.654  0.953  0.299  1.0
  B  B24  1  0.654  0.355  0.701  1.0
  B  B25  1  0.953  0.654  0.299  1.0
  B  B26  1  0.355  0.654  0.701  1.0
  B  B27  1  0.346  0.047  0.701  1.0
  B  B28  1  0.346  0.645  0.299  1.0
  B  B29  1  0.047  0.346  0.701  1.0
  B  B30  1  0.645  0.346  0.299  1.0
  B  B31  1  0.188  0.188  0.589  1.0
  B  B32  1  0.600  0.600  0.411  1.0
  B  B33  1  0.188  0.600  0.000  1.0
  B  B34  1  0.600  0.188  0.000  1.0
  B  B35  1  0.812  0.812  0.411  1.0
  B  B36  1  0.400  0.400  0.589  1.0
  B  B37  1  0.812  0.400  0.000  1.0
  B  B38  1  0.400  0.812  0.000  1.0
  B  B39  1  0.203  0.203  0.406  1.0
  B  B40  1  0.797  0.797  0.594  1.0
  B  B41  1  0.203  0.797  0.000  1.0
  B  B42  1  0.797  0.203  0.000  1.0
[/CIF]
.