In5S5Br crystallizes in the orthorhombic Pmn2_1 space group. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms to form InS6 octahedra that share edges with two equivalent In(2)S4Br2 octahedra and edges with two equivalent In(1)S6 octahedra. In the second In site, In(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent Br(1) atoms to form InS4Br2 octahedra that share edges with two equivalent In(2)S4Br2 octahedra and edges with two equivalent In(1)S6 octahedra. In the third In site, In(3) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(5) atoms. In the fourth In site, In(4) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the fifth In site, In(5) is bonded in a 3-coordinate geometry to two equivalent S(4) and one Br(1) atom. There are five inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one In(2), one In(4), and two equivalent In(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one In(3), two equivalent In(1), and two equivalent In(5) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(3) atoms. Br(1) is bonded in a distorted trigonal non-coplanar geometry to one In(5) and two equivalent In(2) atoms.
In5S5Br crystallizes in the orthorhombic Pmn2_1 space group. There are five inequivalent In sites. In the first In site, In(1) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms to form InS6 octahedra that share edges with two equivalent In(2)S4Br2 octahedra and edges with two equivalent In(1)S6 octahedra. The In(1)-S(3) bond length is 2.64 Å. The In(1)-S(5) bond length is 2.61 Å. Both In(1)-S(1) bond lengths are 2.68 Å. Both In(1)-S(4) bond lengths are 2.66 Å. In the second In site, In(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent Br(1) atoms to form InS4Br2 octahedra that share edges with two equivalent In(2)S4Br2 octahedra and edges with two equivalent In(1)S6 octahedra. The In(2)-S(1) bond length is 2.63 Å. The In(2)-S(2) bond length is 2.57 Å. Both In(2)-S(3) bond lengths are 2.56 Å. Both In(2)-Br(1) bond lengths are 2.89 Å. In the third In site, In(3) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(5) atoms. The In(3)-S(4) bond length is 2.55 Å. Both In(3)-S(5) bond lengths are 2.56 Å. In the fourth In site, In(4) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. The In(4)-S(1) bond length is 2.57 Å. Both In(4)-S(2) bond lengths are 2.55 Å. In the fifth In site, In(5) is bonded in a 3-coordinate geometry to two equivalent S(4) and one Br(1) atom. Both In(5)-S(4) bond lengths are 3.11 Å. The In(5)-Br(1) bond length is 3.27 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one In(2), one In(4), and two equivalent In(1) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one In(3), two equivalent In(1), and two equivalent In(5) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(3) atoms. Br(1) is bonded in a distorted trigonal non-coplanar geometry to one In(5) and two equivalent In(2) atoms.