Mo3(SeS)2 crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(2), one Se(3), one S(1), and one S(2) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(2)Se2S3 square pyramid,  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(6)Se2S3 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. In the second Mo site, Mo(2) is bonded to one Se(2), one Se(3), one S(2), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(6)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. In the third Mo site, Mo(3) is bonded to one Se(1), one Se(3), one S(1), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(2)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. In the fourth Mo site, Mo(4) is bonded to one Se(1), one Se(4), one S(2), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(2)Se2S3 square pyramid,  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(6)Se2S3 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. In the fifth Mo site, Mo(5) is bonded to one Se(1), one Se(2), one Se(4), one S(1), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(6)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid, and  an edgeedge with one Mo(1)Se3S2 square pyramid. In the sixth Mo site, Mo(6) is bonded to one Se(2), one Se(4), one S(1), one S(2), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(2)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), and one Mo(5) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(5), and one Mo(6) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Mo(4), one Mo(5), and one Mo(6) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Mo(6) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), and one Mo(6) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), and one Mo(5) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), and one Mo(6) atom.
Mo3(SeS)2 crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(2), one Se(3), one S(1), and one S(2) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(2)Se2S3 square pyramid,  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(6)Se2S3 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. The Mo(1)-Se(1) bond length is 2.56 Å. The Mo(1)-Se(2) bond length is 2.56 Å. The Mo(1)-Se(3) bond length is 2.56 Å. The Mo(1)-S(1) bond length is 2.43 Å. The Mo(1)-S(2) bond length is 2.44 Å. In the second Mo site, Mo(2) is bonded to one Se(2), one Se(3), one S(2), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(6)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. The Mo(2)-Se(2) bond length is 2.57 Å. The Mo(2)-Se(3) bond length is 2.57 Å. The Mo(2)-S(2) bond length is 2.45 Å. The Mo(2)-S(3) bond length is 2.44 Å. The Mo(2)-S(4) bond length is 2.43 Å. In the third Mo site, Mo(3) is bonded to one Se(1), one Se(3), one S(1), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(2)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. The Mo(3)-Se(1) bond length is 2.54 Å. The Mo(3)-Se(3) bond length is 2.55 Å. The Mo(3)-S(1) bond length is 2.45 Å. The Mo(3)-S(3) bond length is 2.44 Å. The Mo(3)-S(4) bond length is 2.45 Å. In the fourth Mo site, Mo(4) is bonded to one Se(1), one Se(4), one S(2), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(2)Se2S3 square pyramid,  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(6)Se2S3 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. The Mo(4)-Se(1) bond length is 2.61 Å. The Mo(4)-Se(4) bond length is 2.57 Å. The Mo(4)-S(2) bond length is 2.50 Å. The Mo(4)-S(3) bond length is 2.45 Å. The Mo(4)-S(4) bond length is 2.45 Å. In the fifth Mo site, Mo(5) is bonded to one Se(1), one Se(2), one Se(4), one S(1), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(6)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(6)Se2S3 square pyramid, and  an edgeedge with one Mo(1)Se3S2 square pyramid. The Mo(5)-Se(1) bond length is 2.58 Å. The Mo(5)-Se(2) bond length is 2.61 Å. The Mo(5)-Se(4) bond length is 2.55 Å. The Mo(5)-S(1) bond length is 2.42 Å. The Mo(5)-S(3) bond length is 2.50 Å. In the sixth Mo site, Mo(6) is bonded to one Se(2), one Se(4), one S(1), one S(2), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(2)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(5)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se2S3 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(5)Se3S2 square pyramid. The Mo(6)-Se(2) bond length is 2.57 Å. The Mo(6)-Se(4) bond length is 2.56 Å. The Mo(6)-S(1) bond length is 2.46 Å. The Mo(6)-S(2) bond length is 2.45 Å. The Mo(6)-S(4) bond length is 2.44 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), and one Mo(5) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(5), and one Mo(6) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Mo(4), one Mo(5), and one Mo(6) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Mo(6) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), and one Mo(6) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), and one Mo(5) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), and one Mo(6) atom.