MgCu2ZnSnS4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one S(1), one S(2), and one S(3) atom. Zn(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Sn(1) is bonded in a distorted trigonal non-coplanar geometry to one S(3) and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Cu(1), one Zn(1), and one Sn(1) atom to form distorted SMgZnCuSn tetrahedra that share  a cornercorner with one S(1)MgZnCuSn tetrahedra, corners with four equivalent S(3)MgZnCu2Sn trigonal bipyramids, and  an edgeedge with one S(1)MgZnCuSn tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Cu(1), and one Zn(1) atom. In the third S site, S(3) is bonded to one Mg(1), two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form distorted corner-sharing SMgZnCu2Sn trigonal bipyramids.
MgCu2ZnSnS4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. The Mg(1)-S(2) bond length is 2.47 Å. The Mg(1)-S(3) bond length is 2.48 Å. Both Mg(1)-S(1) bond lengths are 2.56 Å. Cu(1) is bonded in a distorted trigonal planar geometry to one S(1), one S(2), and one S(3) atom. The Cu(1)-S(1) bond length is 2.25 Å. The Cu(1)-S(2) bond length is 2.25 Å. The Cu(1)-S(3) bond length is 2.33 Å. Zn(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. The Zn(1)-S(2) bond length is 2.47 Å. The Zn(1)-S(3) bond length is 2.33 Å. Both Zn(1)-S(1) bond lengths are 2.41 Å. Sn(1) is bonded in a distorted trigonal non-coplanar geometry to one S(3) and two equivalent S(1) atoms. The Sn(1)-S(3) bond length is 2.72 Å. Both Sn(1)-S(1) bond lengths are 2.68 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Cu(1), one Zn(1), and one Sn(1) atom to form distorted SMgZnCuSn tetrahedra that share  a cornercorner with one S(1)MgZnCuSn tetrahedra, corners with four equivalent S(3)MgZnCu2Sn trigonal bipyramids, and  an edgeedge with one S(1)MgZnCuSn tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Cu(1), and one Zn(1) atom. In the third S site, S(3) is bonded to one Mg(1), two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form distorted corner-sharing SMgZnCu2Sn trigonal bipyramids.