GaMo4S8 crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(4) atoms. Ga(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one Mo(2), two equivalent Mo(1), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the third S site, S(3) is bonded to three equivalent Mo(1) and one Ga(1) atom to form a mixture of corner and edge-sharing SGaMo3 tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms.
GaMo4S8 crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. The Mo(1)-S(1) bond length is 2.35 Å. The Mo(1)-S(3) bond length is 2.60 Å. Both Mo(1)-S(2) bond lengths are 2.62 Å. Both Mo(1)-S(4) bond lengths are 2.36 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(4) atoms. All Mo(2)-S(2) bond lengths are 2.63 Å. All Mo(2)-S(4) bond lengths are 2.37 Å. Ga(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. The Ga(1)-S(3) bond length is 2.31 Å. All Ga(1)-S(2) bond lengths are 2.31 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one Mo(2), two equivalent Mo(1), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SGaMo3 tetrahedra. In the third S site, S(3) is bonded to three equivalent Mo(1) and one Ga(1) atom to form a mixture of corner and edge-sharing SGaMo3 tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms.