Mn12Zn4CN3 crystallizes in the tetragonal P4/mmm space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to four equivalent Zn(1), one C(1), and one N(1) atom. In the second Mn site, Mn(2) is bonded in a linear geometry to four equivalent Zn(2), one N(1), and one N(2) atom. In the third Mn site, Mn(3) is bonded in a linear geometry to four equivalent Zn(1) and two equivalent C(1) atoms. In the fourth Mn site, Mn(4) is bonded in a linear geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent N(1) atoms. In the fifth Mn site, Mn(5) is bonded in a linear geometry to four equivalent Zn(2) and two equivalent N(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Mn(1), four equivalent Mn(3), and four equivalent Mn(4) atoms to form ZnMn12 cuboctahedra that share corners with four equivalent Zn(2)Mn12 cuboctahedra, corners with eight equivalent Zn(1)Mn12 cuboctahedra,  a faceface with one Zn(2)Mn12 cuboctahedra, faces with five equivalent Zn(1)Mn12 cuboctahedra, faces with four equivalent C(1)Mn6 octahedra, and faces with four equivalent N(1)Mn6 octahedra. In the second Zn site, Zn(2) is bonded to four equivalent Mn(2), four equivalent Mn(4), and four equivalent Mn(5) atoms to form ZnMn12 cuboctahedra that share corners with four equivalent Zn(1)Mn12 cuboctahedra, corners with eight equivalent Zn(2)Mn12 cuboctahedra,  a faceface with one Zn(1)Mn12 cuboctahedra, faces with five equivalent Zn(2)Mn12 cuboctahedra, faces with four equivalent N(1)Mn6 octahedra, and faces with four equivalent N(2)Mn6 octahedra. C(1) is bonded to two equivalent Mn(1) and four equivalent Mn(3) atoms to form CMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent C(1)Mn6 octahedra, and faces with eight equivalent Zn(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mn(1), one Mn(2), and four equivalent Mn(4) atoms to form NMn6 octahedra that share  a cornercorner with one C(1)Mn6 octahedra,  a cornercorner with one N(2)Mn6 octahedra, corners with four equivalent N(1)Mn6 octahedra, faces with four equivalent Zn(1)Mn12 cuboctahedra, and faces with four equivalent Zn(2)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Mn(2) and four equivalent Mn(5) atoms to form NMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent N(2)Mn6 octahedra, and faces with eight equivalent Zn(2)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted.
Mn12Zn4CN3 crystallizes in the tetragonal P4/mmm space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a linear geometry to four equivalent Zn(1), one C(1), and one N(1) atom. All Mn(1)-Zn(1) bond lengths are 2.73 Å. The Mn(1)-C(1) bond length is 1.92 Å. The Mn(1)-N(1) bond length is 1.90 Å. In the second Mn site, Mn(2) is bonded in a linear geometry to four equivalent Zn(2), one N(1), and one N(2) atom. All Mn(2)-Zn(2) bond lengths are 2.73 Å. The Mn(2)-N(1) bond length is 1.88 Å. The Mn(2)-N(2) bond length is 1.89 Å. In the third Mn site, Mn(3) is bonded in a linear geometry to four equivalent Zn(1) and two equivalent C(1) atoms. All Mn(3)-Zn(1) bond lengths are 2.70 Å. Both Mn(3)-C(1) bond lengths are 1.93 Å. In the fourth Mn site, Mn(4) is bonded in a linear geometry to two equivalent Zn(1), two equivalent Zn(2), and two equivalent N(1) atoms. Both Mn(4)-Zn(1) bond lengths are 2.73 Å. Both Mn(4)-Zn(2) bond lengths are 2.70 Å. Both Mn(4)-N(1) bond lengths are 1.93 Å. In the fifth Mn site, Mn(5) is bonded in a linear geometry to four equivalent Zn(2) and two equivalent N(2) atoms. All Mn(5)-Zn(2) bond lengths are 2.71 Å. Both Mn(5)-N(2) bond lengths are 1.93 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Mn(1), four equivalent Mn(3), and four equivalent Mn(4) atoms to form ZnMn12 cuboctahedra that share corners with four equivalent Zn(2)Mn12 cuboctahedra, corners with eight equivalent Zn(1)Mn12 cuboctahedra,  a faceface with one Zn(2)Mn12 cuboctahedra, faces with five equivalent Zn(1)Mn12 cuboctahedra, faces with four equivalent C(1)Mn6 octahedra, and faces with four equivalent N(1)Mn6 octahedra. In the second Zn site, Zn(2) is bonded to four equivalent Mn(2), four equivalent Mn(4), and four equivalent Mn(5) atoms to form ZnMn12 cuboctahedra that share corners with four equivalent Zn(1)Mn12 cuboctahedra, corners with eight equivalent Zn(2)Mn12 cuboctahedra,  a faceface with one Zn(1)Mn12 cuboctahedra, faces with five equivalent Zn(2)Mn12 cuboctahedra, faces with four equivalent N(1)Mn6 octahedra, and faces with four equivalent N(2)Mn6 octahedra. C(1) is bonded to two equivalent Mn(1) and four equivalent Mn(3) atoms to form CMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent C(1)Mn6 octahedra, and faces with eight equivalent Zn(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mn(1), one Mn(2), and four equivalent Mn(4) atoms to form NMn6 octahedra that share  a cornercorner with one C(1)Mn6 octahedra,  a cornercorner with one N(2)Mn6 octahedra, corners with four equivalent N(1)Mn6 octahedra, faces with four equivalent Zn(1)Mn12 cuboctahedra, and faces with four equivalent Zn(2)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Mn(2) and four equivalent Mn(5) atoms to form NMn6 octahedra that share corners with two equivalent N(1)Mn6 octahedra, corners with four equivalent N(2)Mn6 octahedra, and faces with eight equivalent Zn(2)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted.