The structure described by Zr6Ni20P13 crystallizes in the hexagonal P-6 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 15-coordinate geometry to one Ni(7), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(6), two equivalent Ni(8), two equivalent P(3), and four equivalent P(5) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Ni(4), one Ni(8), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(5), two equivalent Ni(7), two equivalent P(2), and four equivalent P(4) atoms. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), one P(3), one P(5), and two equivalent P(4) atoms to form distorted NiZr4P4 tetrahedra that share  a cornercorner with one Ni(4)ZrP4 tetrahedra, corners with two equivalent Ni(7)Zr3P4 tetrahedra, corners with two equivalent Ni(1)Zr4P4 tetrahedra, corners with four equivalent Ni(2)Zr4P4 tetrahedra,  an edgeedge with one Ni(4)ZrP4 tetrahedra, edges with two equivalent Ni(1)Zr4P4 tetrahedra, faces with two equivalent Ni(7)Zr3P4 tetrahedra, and faces with two equivalent Ni(2)Zr4P4 tetrahedra. In the second Ni site, Ni(2) is bonded to two equivalent Zr(1), two equivalent Zr(2), one P(2), one P(4), and two equivalent P(5) atoms to form distorted NiZr4P4 tetrahedra that share corners with two equivalent Ni(2)Zr4P4 tetrahedra, corners with three equivalent Ni(7)Zr3P4 tetrahedra, corners with four equivalent Ni(1)Zr4P4 tetrahedra,  an edgeedge with one Ni(7)Zr3P4 tetrahedra, edges with two equivalent Ni(2)Zr4P4 tetrahedra, edges with two equivalent Ni(4)ZrP4 tetrahedra,  a faceface with one Ni(7)Zr3P4 tetrahedra, and faces with two equivalent Ni(1)Zr4P4 tetrahedra. In the third Ni site, Ni(3) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. In the fourth Ni site, Ni(4) is bonded to one Zr(2), one P(1), one P(3), and two equivalent P(2) atoms to form distorted NiZrP4 tetrahedra that share  a cornercorner with one Ni(1)Zr4P4 tetrahedra, corners with four equivalent Ni(4)ZrP4 tetrahedra,  an edgeedge with one Ni(1)Zr4P4 tetrahedra, edges with two equivalent Ni(2)Zr4P4 tetrahedra, and faces with two equivalent Ni(7)Zr3P4 tetrahedra. In the fifth Ni site, Ni(5) is bonded in a distorted trigonal planar geometry to six equivalent Zr(2) and three equivalent P(4) atoms. In the sixth Ni site, Ni(6) is bonded in a distorted trigonal planar geometry to six equivalent Zr(1) and three equivalent P(5) atoms. In the seventh Ni site, Ni(7) is bonded to one Zr(1), two equivalent Zr(2), one P(2), one P(4), and two equivalent P(3) atoms to form distorted NiZr3P4 tetrahedra that share corners with two equivalent Ni(1)Zr4P4 tetrahedra, corners with three equivalent Ni(2)Zr4P4 tetrahedra,  an edgeedge with one Ni(2)Zr4P4 tetrahedra, edges with two equivalent Ni(7)Zr3P4 tetrahedra,  a faceface with one Ni(2)Zr4P4 tetrahedra, faces with two equivalent Ni(1)Zr4P4 tetrahedra, and faces with two equivalent Ni(4)ZrP4 tetrahedra. In the eighth Ni site, Ni(8) is bonded in a 4-coordinate geometry to one Zr(2), two equivalent Zr(1), one P(3), one P(5), and two equivalent P(2) atoms. There are five inequivalent P sites. In the first P site, P(4) is bonded in a 9-coordinate geometry to four equivalent Zr(2), one Ni(2), one Ni(5), one Ni(7), and two equivalent Ni(1) atoms. In the second P site, P(5) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Ni(1), one Ni(6), one Ni(8), and two equivalent Ni(2) atoms. In the third P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Ni(4) and six equivalent Ni(3) atoms. In the fourth P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), one Ni(2), one Ni(3), one Ni(7), two equivalent Ni(4), and two equivalent Ni(8) atoms. In the fifth P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Ni(1), one Ni(4), one Ni(8), two equivalent Ni(3), and two equivalent Ni(7) atoms. is represented by the CIF card [CIF]
data_Zr6Ni20P13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.395
_cell_length_b   12.395
_cell_length_c   3.623
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   482.083
_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  0.809  0.283  0.500  1.0
  Zr  Zr1  1  0.717  0.526  0.500  1.0
  Zr  Zr2  1  0.474  0.191  0.500  1.0
  Zr  Zr3  1  0.191  0.718  0.000  1.0
  Zr  Zr4  1  0.282  0.473  0.000  1.0
  Zr  Zr5  1  0.527  0.809  0.000  1.0
  Ni  Ni6  1  0.418  0.980  0.000  1.0
  Ni  Ni7  1  0.020  0.439  0.000  1.0
  Ni  Ni8  1  0.585  0.021  0.500  1.0
  Ni  Ni9  1  0.561  0.582  0.000  1.0
  Ni  Ni10  1  0.979  0.565  0.500  1.0
  Ni  Ni11  1  0.922  0.082  0.500  1.0
  Ni  Ni12  1  0.160  0.079  0.500  1.0
  Ni  Ni13  1  0.919  0.840  0.500  1.0
  Ni  Ni14  1  0.094  0.895  0.000  1.0
  Ni  Ni15  1  0.802  0.906  1.000  1.0
  Ni  Ni16  1  0.105  0.198  1.000  1.0
  Ni  Ni17  1  0.333  0.667  0.500  1.0
  Ni  Ni18  1  0.667  0.333  0.000  1.0
  Ni  Ni19  1  0.677  0.749  0.500  1.0
  Ni  Ni20  1  0.251  0.928  0.500  1.0
  Ni  Ni21  1  0.920  0.676  1.000  1.0
  Ni  Ni22  1  0.324  0.245  0.000  1.0
  Ni  Ni23  1  0.756  0.080  0.000  1.0
  Ni  Ni24  1  0.435  0.414  0.500  1.0
  Ni  Ni25  1  0.072  0.323  0.500  1.0
  P  P26  1  1.000  1.000  0.000  1.0
  P  P27  1  0.232  0.285  0.500  1.0
  P  P28  1  0.715  0.948  0.500  1.0
  P  P29  1  0.052  0.768  0.500  1.0
  P  P30  1  0.766  0.713  0.000  1.0
  P  P31  1  0.287  0.053  0.000  1.0
  P  P32  1  0.473  0.613  0.500  1.0
  P  P33  1  0.387  0.860  0.500  1.0
  P  P34  1  0.861  0.474  0.000  1.0
  P  P35  1  0.526  0.386  0.000  1.0
  P  P36  1  0.614  0.139  0.000  1.0
  P  P37  1  0.947  0.234  1.000  1.0
  P  P38  1  0.140  0.527  0.500  1.0
[/CIF]
.
The structure described by Zr6Ni20P13 crystallizes in the hexagonal P-6 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 15-coordinate geometry to one Ni(7), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(6), two equivalent Ni(8), two equivalent P(3), and four equivalent P(5) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Ni(4), one Ni(8), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(5), two equivalent Ni(7), two equivalent P(2), and four equivalent P(4) atoms. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), one P(3), one P(5), and two equivalent P(4) atoms to form distorted NiZr4P4 tetrahedra that share  a cornercorner with one Ni(4)ZrP4 tetrahedra, corners with two equivalent Ni(7)Zr3P4 tetrahedra, corners with two equivalent Ni(1)Zr4P4 tetrahedra, corners with four equivalent Ni(2)Zr4P4 tetrahedra,  an edgeedge with one Ni(4)ZrP4 tetrahedra, edges with two equivalent Ni(1)Zr4P4 tetrahedra, faces with two equivalent Ni(7)Zr3P4 tetrahedra, and faces with two equivalent Ni(2)Zr4P4 tetrahedra. In the second Ni site, Ni(2) is bonded to two equivalent Zr(1), two equivalent Zr(2), one P(2), one P(4), and two equivalent P(5) atoms to form distorted NiZr4P4 tetrahedra that share corners with two equivalent Ni(2)Zr4P4 tetrahedra, corners with three equivalent Ni(7)Zr3P4 tetrahedra, corners with four equivalent Ni(1)Zr4P4 tetrahedra,  an edgeedge with one Ni(7)Zr3P4 tetrahedra, edges with two equivalent Ni(2)Zr4P4 tetrahedra, edges with two equivalent Ni(4)ZrP4 tetrahedra,  a faceface with one Ni(7)Zr3P4 tetrahedra, and faces with two equivalent Ni(1)Zr4P4 tetrahedra. In the third Ni site, Ni(3) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. In the fourth Ni site, Ni(4) is bonded to one Zr(2), one P(1), one P(3), and two equivalent P(2) atoms to form distorted NiZrP4 tetrahedra that share  a cornercorner with one Ni(1)Zr4P4 tetrahedra, corners with four equivalent Ni(4)ZrP4 tetrahedra,  an edgeedge with one Ni(1)Zr4P4 tetrahedra, edges with two equivalent Ni(2)Zr4P4 tetrahedra, and faces with two equivalent Ni(7)Zr3P4 tetrahedra. In the fifth Ni site, Ni(5) is bonded in a distorted trigonal planar geometry to six equivalent Zr(2) and three equivalent P(4) atoms. In the sixth Ni site, Ni(6) is bonded in a distorted trigonal planar geometry to six equivalent Zr(1) and three equivalent P(5) atoms. In the seventh Ni site, Ni(7) is bonded to one Zr(1), two equivalent Zr(2), one P(2), one P(4), and two equivalent P(3) atoms to form distorted NiZr3P4 tetrahedra that share corners with two equivalent Ni(1)Zr4P4 tetrahedra, corners with three equivalent Ni(2)Zr4P4 tetrahedra,  an edgeedge with one Ni(2)Zr4P4 tetrahedra, edges with two equivalent Ni(7)Zr3P4 tetrahedra,  a faceface with one Ni(2)Zr4P4 tetrahedra, faces with two equivalent Ni(1)Zr4P4 tetrahedra, and faces with two equivalent Ni(4)ZrP4 tetrahedra. In the eighth Ni site, Ni(8) is bonded in a 4-coordinate geometry to one Zr(2), two equivalent Zr(1), one P(3), one P(5), and two equivalent P(2) atoms. There are five inequivalent P sites. In the first P site, P(4) is bonded in a 9-coordinate geometry to four equivalent Zr(2), one Ni(2), one Ni(5), one Ni(7), and two equivalent Ni(1) atoms. In the second P site, P(5) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Ni(1), one Ni(6), one Ni(8), and two equivalent Ni(2) atoms. In the third P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Ni(4) and six equivalent Ni(3) atoms. In the fourth P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), one Ni(2), one Ni(3), one Ni(7), two equivalent Ni(4), and two equivalent Ni(8) atoms. In the fifth P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Ni(1), one Ni(4), one Ni(8), two equivalent Ni(3), and two equivalent Ni(7) atoms. is represented by the CIF card [CIF]
data_Zr6Ni20P13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.395
_cell_length_b   12.395
_cell_length_c   3.623
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   482.083
_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  0.809  0.283  0.500  1.0
  Zr  Zr1  1  0.717  0.526  0.500  1.0
  Zr  Zr2  1  0.474  0.191  0.500  1.0
  Zr  Zr3  1  0.191  0.718  0.000  1.0
  Zr  Zr4  1  0.282  0.473  0.000  1.0
  Zr  Zr5  1  0.527  0.809  0.000  1.0
  Ni  Ni6  1  0.418  0.980  0.000  1.0
  Ni  Ni7  1  0.020  0.439  0.000  1.0
  Ni  Ni8  1  0.585  0.021  0.500  1.0
  Ni  Ni9  1  0.561  0.582  0.000  1.0
  Ni  Ni10  1  0.979  0.565  0.500  1.0
  Ni  Ni11  1  0.922  0.082  0.500  1.0
  Ni  Ni12  1  0.160  0.079  0.500  1.0
  Ni  Ni13  1  0.919  0.840  0.500  1.0
  Ni  Ni14  1  0.094  0.895  0.000  1.0
  Ni  Ni15  1  0.802  0.906  1.000  1.0
  Ni  Ni16  1  0.105  0.198  1.000  1.0
  Ni  Ni17  1  0.333  0.667  0.500  1.0
  Ni  Ni18  1  0.667  0.333  0.000  1.0
  Ni  Ni19  1  0.677  0.749  0.500  1.0
  Ni  Ni20  1  0.251  0.928  0.500  1.0
  Ni  Ni21  1  0.920  0.676  1.000  1.0
  Ni  Ni22  1  0.324  0.245  0.000  1.0
  Ni  Ni23  1  0.756  0.080  0.000  1.0
  Ni  Ni24  1  0.435  0.414  0.500  1.0
  Ni  Ni25  1  0.072  0.323  0.500  1.0
  P  P26  1  1.000  1.000  0.000  1.0
  P  P27  1  0.232  0.285  0.500  1.0
  P  P28  1  0.715  0.948  0.500  1.0
  P  P29  1  0.052  0.768  0.500  1.0
  P  P30  1  0.766  0.713  0.000  1.0
  P  P31  1  0.287  0.053  0.000  1.0
  P  P32  1  0.473  0.613  0.500  1.0
  P  P33  1  0.387  0.860  0.500  1.0
  P  P34  1  0.861  0.474  0.000  1.0
  P  P35  1  0.526  0.386  0.000  1.0
  P  P36  1  0.614  0.139  0.000  1.0
  P  P37  1  0.947  0.234  1.000  1.0
  P  P38  1  0.140  0.527  0.500  1.0
[/CIF]
.