Ni21In2P6 crystallizes in the cubic Fm-3m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one In(1) and three equivalent P(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted bent 150 degrees geometry to one Ni(3), two equivalent In(1), and two equivalent P(1) atoms. In the third Ni site, Ni(3) is bonded in a 18-coordinate geometry to twelve equivalent Ni(2) and six equivalent P(1) atoms. In(1) is bonded to four equivalent Ni(1) and twelve equivalent Ni(2) atoms to form distorted edge-sharing InNi16 tetrahedra. P(1) is bonded in a 8-coordinate geometry to one Ni(3), four equivalent Ni(1), and four equivalent Ni(2) atoms.
Ni21In2P6 crystallizes in the cubic Fm-3m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one In(1) and three equivalent P(1) atoms. The Ni(1)-In(1) bond length is 2.57 Å. All Ni(1)-P(1) bond lengths are 2.24 Å. In the second Ni site, Ni(2) is bonded in a distorted bent 150 degrees geometry to one Ni(3), two equivalent In(1), and two equivalent P(1) atoms. The Ni(2)-Ni(3) bond length is 2.71 Å. Both Ni(2)-In(1) bond lengths are 2.99 Å. Both Ni(2)-P(1) bond lengths are 2.14 Å. In the third Ni site, Ni(3) is bonded in a 18-coordinate geometry to twelve equivalent Ni(2) and six equivalent P(1) atoms. All Ni(3)-P(1) bond lengths are 2.88 Å. In(1) is bonded to four equivalent Ni(1) and twelve equivalent Ni(2) atoms to form distorted edge-sharing InNi16 tetrahedra. P(1) is bonded in a 8-coordinate geometry to one Ni(3), four equivalent Ni(1), and four equivalent Ni(2) atoms.