MgWMoS4 crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(5), and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 62-76°. In the second Mg site, Mg(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form distorted MgS4 trigonal pyramids that share corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(2), and two equivalent S(4) atoms. In the second W site, W(2) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(2), and two equivalent S(4) atoms. Mo(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted MoS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 trigonal pyramids, and edges with two equivalent Mo(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one W(2), and two equivalent Mo(1) atoms to form distorted SMgMo2W tetrahedra that share  a cornercorner with one S(5)MgMo2W tetrahedra, corners with two equivalent S(4)MgMoW2 tetrahedra,  an edgeedge with one S(5)MgMo2W tetrahedra, and edges with two equivalent S(4)MgMoW2 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), one W(2), and one Mo(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded to one Mg(1), one W(1), one W(2), and one Mo(1) atom to form distorted SMgMoW2 tetrahedra that share  a cornercorner with one S(1)MgMo2W tetrahedra,  a cornercorner with one S(5)MgMo2W tetrahedra,  a cornercorner with one S(4)MgMoW2 tetrahedra,  an edgeedge with one S(1)MgMo2W tetrahedra,  an edgeedge with one S(5)MgMo2W tetrahedra, and  an edgeedge with one S(4)MgMoW2 tetrahedra. In the fifth S site, S(5) is bonded to one Mg(1), one W(1), and two equivalent Mo(1) atoms to form distorted SMgMo2W tetrahedra that share  a cornercorner with one S(1)MgMo2W tetrahedra, corners with two equivalent S(4)MgMoW2 tetrahedra,  an edgeedge with one S(1)MgMo2W tetrahedra, and edges with two equivalent S(4)MgMoW2 tetrahedra. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(2), one W(2), and two equivalent Mo(1) atoms.
MgWMoS4 crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(5), and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 62-76°. The Mg(1)-S(1) bond length is 2.44 Å. The Mg(1)-S(5) bond length is 2.47 Å. Both Mg(1)-S(4) bond lengths are 2.49 Å. In the second Mg site, Mg(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form distorted MgS4 trigonal pyramids that share corners with six equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-63°. The Mg(2)-S(3) bond length is 2.28 Å. The Mg(2)-S(6) bond length is 2.30 Å. Both Mg(2)-S(2) bond lengths are 2.35 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(2), and two equivalent S(4) atoms. The W(1)-S(3) bond length is 2.37 Å. The W(1)-S(5) bond length is 2.62 Å. Both W(1)-S(2) bond lengths are 2.35 Å. Both W(1)-S(4) bond lengths are 2.66 Å. In the second W site, W(2) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(2), and two equivalent S(4) atoms. The W(2)-S(1) bond length is 2.61 Å. The W(2)-S(6) bond length is 2.36 Å. Both W(2)-S(2) bond lengths are 2.36 Å. Both W(2)-S(4) bond lengths are 2.65 Å. Mo(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted MoS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 trigonal pyramids, and edges with two equivalent Mo(1)S6 octahedra. The Mo(1)-S(1) bond length is 2.58 Å. The Mo(1)-S(2) bond length is 2.38 Å. The Mo(1)-S(3) bond length is 2.40 Å. The Mo(1)-S(4) bond length is 2.64 Å. The Mo(1)-S(5) bond length is 2.58 Å. The Mo(1)-S(6) bond length is 2.40 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one W(2), and two equivalent Mo(1) atoms to form distorted SMgMo2W tetrahedra that share  a cornercorner with one S(5)MgMo2W tetrahedra, corners with two equivalent S(4)MgMoW2 tetrahedra,  an edgeedge with one S(5)MgMo2W tetrahedra, and edges with two equivalent S(4)MgMoW2 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), one W(2), and one Mo(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded to one Mg(1), one W(1), one W(2), and one Mo(1) atom to form distorted SMgMoW2 tetrahedra that share  a cornercorner with one S(1)MgMo2W tetrahedra,  a cornercorner with one S(5)MgMo2W tetrahedra,  a cornercorner with one S(4)MgMoW2 tetrahedra,  an edgeedge with one S(1)MgMo2W tetrahedra,  an edgeedge with one S(5)MgMo2W tetrahedra, and  an edgeedge with one S(4)MgMoW2 tetrahedra. In the fifth S site, S(5) is bonded to one Mg(1), one W(1), and two equivalent Mo(1) atoms to form distorted SMgMo2W tetrahedra that share  a cornercorner with one S(1)MgMo2W tetrahedra, corners with two equivalent S(4)MgMoW2 tetrahedra,  an edgeedge with one S(1)MgMo2W tetrahedra, and edges with two equivalent S(4)MgMoW2 tetrahedra. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(2), one W(2), and two equivalent Mo(1) atoms.