Tl6I4Se crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Se(1) and four equivalent I(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Se(1) and four equivalent I(1) atoms. Se(1) is bonded in an octahedral geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. I(1) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms.
Tl6I4Se crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Se(1) and four equivalent I(1) atoms. The Tl(1)-Se(1) bond length is 3.09 Å. There are two shorter (3.57 Å) and two longer (3.60 Å) Tl(1)-I(1) bond lengths. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Se(1) and four equivalent I(1) atoms. The Tl(2)-Se(1) bond length is 2.99 Å. All Tl(2)-I(1) bond lengths are 3.57 Å. Se(1) is bonded in an octahedral geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. I(1) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms.