Cs3SbS3 crystallizes in the cubic P2_13 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(1) atoms. S(1) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Sb(1) atom.
Cs3SbS3 crystallizes in the cubic P2_13 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. There are three shorter (3.47 Å) and three longer (3.60 Å) Cs(1)-S(1) bond lengths. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. There are three shorter (3.46 Å) and three longer (3.66 Å) Cs(2)-S(1) bond lengths. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. There are three shorter (3.80 Å) and three longer (3.96 Å) Cs(3)-S(1) bond lengths. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(1) atoms. All Sb(1)-S(1) bond lengths are 2.44 Å. S(1) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Sb(1) atom.