Cs11Tl6Cl29 crystallizes in the monoclinic C2/m space group. There are six inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Cl(10), two equivalent Cl(8), four equivalent Cl(2), and four equivalent Cl(5) atoms to form CsCl12 cuboctahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra, faces with two equivalent Tl(2)Cl6 octahedra, and faces with four equivalent Tl(3)Cl6 octahedra. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Cl(7), one Cl(9), two equivalent Cl(1), two equivalent Cl(11), two equivalent Cl(4), and two equivalent Cl(6) atoms. In the third Cs site, Cs(3) is bonded in a distorted q6 geometry to one Cl(1), one Cl(3), two equivalent Cl(11), two equivalent Cl(7), and four equivalent Cl(4) atoms. In the fourth Cs site, Cs(4) is bonded in a 11-coordinate geometry to one Cl(1), one Cl(10), one Cl(3), two equivalent Cl(2), two equivalent Cl(5), two equivalent Cl(6), and two equivalent Cl(9) atoms. In the fifth Cs site, Cs(5) is bonded in a 10-coordinate geometry to one Cl(7), one Cl(9), two equivalent Cl(3), two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. In the sixth Cs site, Cs(6) is bonded in a 11-coordinate geometry to one Cl(8), two equivalent Cl(10), two equivalent Cl(5), two equivalent Cl(6), and four equivalent Cl(2) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Cl(1), one Cl(7), two equivalent Cl(11), and two equivalent Cl(4) atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedra are not tilted. In the second Tl site, Tl(2) is bonded to one Cl(10), one Cl(3), two equivalent Cl(5), and two equivalent Cl(6) atoms to form distorted TlCl6 octahedra that share corners with two equivalent Tl(3)Cl6 octahedra and  a faceface with one Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. In the third Tl site, Tl(3) is bonded to one Cl(8), one Cl(9), two equivalent Cl(2), and two equivalent Cl(5) atoms to form TlCl6 octahedra that share  a cornercorner with one Tl(3)Cl6 octahedra, corners with two equivalent Tl(2)Cl6 octahedra, and faces with two equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are eleven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cs(3), one Cs(4), two equivalent Cs(2), and one Tl(1) atom. In the second Cl site, Cl(2) is bonded to one Cs(1), one Cs(4), two equivalent Cs(6), and one Tl(3) atom to form distorted ClCs4Tl square pyramids that share corners with two equivalent Cl(8)Cs4Tl2 octahedra, corners with five equivalent Cl(5)Cs4Tl2 octahedra, corners with two equivalent Cl(2)Cs4Tl square pyramids, edges with two equivalent Cl(5)Cs4Tl2 octahedra, edges with three equivalent Cl(2)Cs4Tl square pyramids,  a faceface with one Cl(5)Cs4Tl2 octahedra,  a faceface with one Cl(8)Cs4Tl2 octahedra, and  a faceface with one Cl(2)Cs4Tl square pyramid. The corner-sharing octahedral tilt angles range from 4-65°. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Cs(3), one Cs(4), two equivalent Cs(5), and one Tl(2) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(5), two equivalent Cs(3), and one Tl(1) atom. In the fifth Cl site, Cl(5) is bonded to one Cs(1), one Cs(4), one Cs(5), one Cs(6), one Tl(2), and one Tl(3) atom to form distorted ClCs4Tl2 octahedra that share  a cornercorner with one Cl(8)Cs4Tl2 octahedra, corners with two equivalent Cl(5)Cs4Tl2 octahedra,  a cornercorner with one Cl(7)Cs4Tl square pyramid, corners with five equivalent Cl(2)Cs4Tl square pyramids, edges with two equivalent Cl(2)Cs4Tl square pyramids,  a faceface with one Cl(8)Cs4Tl2 octahedra, faces with two equivalent Cl(5)Cs4Tl2 octahedra, and  a faceface with one Cl(2)Cs4Tl square pyramid. The corner-sharing octahedral tilt angles range from 0-65°. In the sixth Cl site, Cl(6) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(4), one Cs(5), one Cs(6), and one Tl(2) atom. In the seventh Cl site, Cl(7) is bonded to one Cs(2), one Cs(5), two equivalent Cs(3), and one Tl(1) atom to form distorted ClCs4Tl square pyramids that share corners with two equivalent Cl(11)Cs4Tl2 octahedra, corners with two equivalent Cl(5)Cs4Tl2 octahedra, corners with two equivalent Cl(7)Cs4Tl square pyramids, and faces with two equivalent Cl(11)Cs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 41-63°. In the eighth Cl site, Cl(8) is bonded to two equivalent Cs(1), two equivalent Cs(6), and two equivalent Tl(3) atoms to form distorted ClCs4Tl2 octahedra that share corners with two equivalent Cl(8)Cs4Tl2 octahedra, corners with four equivalent Cl(5)Cs4Tl2 octahedra, corners with eight equivalent Cl(2)Cs4Tl square pyramids, faces with four equivalent Cl(5)Cs4Tl2 octahedra, and faces with four equivalent Cl(2)Cs4Tl square pyramids. The corner-sharing octahedral tilt angles range from 0-58°. In the ninth Cl site, Cl(9) is bonded in a 5-coordinate geometry to one Cs(2), one Cs(5), two equivalent Cs(4), and one Tl(3) atom. In the tenth Cl site, Cl(10) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(4), two equivalent Cs(6), and one Tl(2) atom. In the eleventh Cl site, Cl(11) is bonded to two equivalent Cs(2), two equivalent Cs(3), and two equivalent Tl(1) atoms to form distorted ClCs4Tl2 octahedra that share corners with two equivalent Cl(7)Cs4Tl square pyramids, faces with two equivalent Cl(11)Cs4Tl2 octahedra, and faces with two equivalent Cl(7)Cs4Tl square pyramids.
Cs11Tl6Cl29 crystallizes in the monoclinic C2/m space group. There are six inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to two equivalent Cl(10), two equivalent Cl(8), four equivalent Cl(2), and four equivalent Cl(5) atoms to form CsCl12 cuboctahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra, faces with two equivalent Tl(2)Cl6 octahedra, and faces with four equivalent Tl(3)Cl6 octahedra. Both Cs(1)-Cl(10) bond lengths are 3.76 Å. Both Cs(1)-Cl(8) bond lengths are 3.87 Å. All Cs(1)-Cl(2) bond lengths are 3.87 Å. All Cs(1)-Cl(5) bond lengths are 3.77 Å. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Cl(7), one Cl(9), two equivalent Cl(1), two equivalent Cl(11), two equivalent Cl(4), and two equivalent Cl(6) atoms. The Cs(2)-Cl(7) bond length is 3.50 Å. The Cs(2)-Cl(9) bond length is 3.58 Å. Both Cs(2)-Cl(1) bond lengths are 3.87 Å. Both Cs(2)-Cl(11) bond lengths are 3.59 Å. Both Cs(2)-Cl(4) bond lengths are 3.76 Å. Both Cs(2)-Cl(6) bond lengths are 3.78 Å. In the third Cs site, Cs(3) is bonded in a distorted q6 geometry to one Cl(1), one Cl(3), two equivalent Cl(11), two equivalent Cl(7), and four equivalent Cl(4) atoms. The Cs(3)-Cl(1) bond length is 3.86 Å. The Cs(3)-Cl(3) bond length is 3.86 Å. Both Cs(3)-Cl(11) bond lengths are 3.82 Å. Both Cs(3)-Cl(7) bond lengths are 3.88 Å. There are two shorter (3.60 Å) and two longer (3.84 Å) Cs(3)-Cl(4) bond lengths. In the fourth Cs site, Cs(4) is bonded in a 11-coordinate geometry to one Cl(1), one Cl(10), one Cl(3), two equivalent Cl(2), two equivalent Cl(5), two equivalent Cl(6), and two equivalent Cl(9) atoms. The Cs(4)-Cl(1) bond length is 3.78 Å. The Cs(4)-Cl(10) bond length is 4.03 Å. The Cs(4)-Cl(3) bond length is 3.81 Å. Both Cs(4)-Cl(2) bond lengths are 3.61 Å. Both Cs(4)-Cl(5) bond lengths are 3.91 Å. Both Cs(4)-Cl(6) bond lengths are 4.04 Å. Both Cs(4)-Cl(9) bond lengths are 3.90 Å. In the fifth Cs site, Cs(5) is bonded in a 10-coordinate geometry to one Cl(7), one Cl(9), two equivalent Cl(3), two equivalent Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms. The Cs(5)-Cl(7) bond length is 3.70 Å. The Cs(5)-Cl(9) bond length is 3.63 Å. Both Cs(5)-Cl(3) bond lengths are 3.88 Å. Both Cs(5)-Cl(4) bond lengths are 3.74 Å. Both Cs(5)-Cl(5) bond lengths are 3.68 Å. Both Cs(5)-Cl(6) bond lengths are 3.63 Å. In the sixth Cs site, Cs(6) is bonded in a 11-coordinate geometry to one Cl(8), two equivalent Cl(10), two equivalent Cl(5), two equivalent Cl(6), and four equivalent Cl(2) atoms. The Cs(6)-Cl(8) bond length is 3.89 Å. Both Cs(6)-Cl(10) bond lengths are 3.89 Å. Both Cs(6)-Cl(5) bond lengths are 3.87 Å. Both Cs(6)-Cl(6) bond lengths are 3.85 Å. There are two shorter (3.78 Å) and two longer (3.88 Å) Cs(6)-Cl(2) bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Cl(1), one Cl(7), two equivalent Cl(11), and two equivalent Cl(4) atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedra are not tilted. The Tl(1)-Cl(1) bond length is 2.54 Å. The Tl(1)-Cl(7) bond length is 2.57 Å. Both Tl(1)-Cl(11) bond lengths are 2.86 Å. Both Tl(1)-Cl(4) bond lengths are 2.58 Å. In the second Tl site, Tl(2) is bonded to one Cl(10), one Cl(3), two equivalent Cl(5), and two equivalent Cl(6) atoms to form distorted TlCl6 octahedra that share corners with two equivalent Tl(3)Cl6 octahedra and  a faceface with one Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. The Tl(2)-Cl(10) bond length is 2.49 Å. The Tl(2)-Cl(3) bond length is 2.48 Å. Both Tl(2)-Cl(5) bond lengths are 3.08 Å. Both Tl(2)-Cl(6) bond lengths are 2.55 Å. In the third Tl site, Tl(3) is bonded to one Cl(8), one Cl(9), two equivalent Cl(2), and two equivalent Cl(5) atoms to form TlCl6 octahedra that share  a cornercorner with one Tl(3)Cl6 octahedra, corners with two equivalent Tl(2)Cl6 octahedra, and faces with two equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Tl(3)-Cl(8) bond length is 2.79 Å. The Tl(3)-Cl(9) bond length is 2.63 Å. Both Tl(3)-Cl(2) bond lengths are 2.57 Å. Both Tl(3)-Cl(5) bond lengths are 2.66 Å. There are eleven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cs(3), one Cs(4), two equivalent Cs(2), and one Tl(1) atom. In the second Cl site, Cl(2) is bonded to one Cs(1), one Cs(4), two equivalent Cs(6), and one Tl(3) atom to form distorted ClCs4Tl square pyramids that share corners with two equivalent Cl(8)Cs4Tl2 octahedra, corners with five equivalent Cl(5)Cs4Tl2 octahedra, corners with two equivalent Cl(2)Cs4Tl square pyramids, edges with two equivalent Cl(5)Cs4Tl2 octahedra, edges with three equivalent Cl(2)Cs4Tl square pyramids,  a faceface with one Cl(5)Cs4Tl2 octahedra,  a faceface with one Cl(8)Cs4Tl2 octahedra, and  a faceface with one Cl(2)Cs4Tl square pyramid. The corner-sharing octahedral tilt angles range from 4-65°. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Cs(3), one Cs(4), two equivalent Cs(5), and one Tl(2) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(5), two equivalent Cs(3), and one Tl(1) atom. In the fifth Cl site, Cl(5) is bonded to one Cs(1), one Cs(4), one Cs(5), one Cs(6), one Tl(2), and one Tl(3) atom to form distorted ClCs4Tl2 octahedra that share  a cornercorner with one Cl(8)Cs4Tl2 octahedra, corners with two equivalent Cl(5)Cs4Tl2 octahedra,  a cornercorner with one Cl(7)Cs4Tl square pyramid, corners with five equivalent Cl(2)Cs4Tl square pyramids, edges with two equivalent Cl(2)Cs4Tl square pyramids,  a faceface with one Cl(8)Cs4Tl2 octahedra, faces with two equivalent Cl(5)Cs4Tl2 octahedra, and  a faceface with one Cl(2)Cs4Tl square pyramid. The corner-sharing octahedral tilt angles range from 0-65°. In the sixth Cl site, Cl(6) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(4), one Cs(5), one Cs(6), and one Tl(2) atom. In the seventh Cl site, Cl(7) is bonded to one Cs(2), one Cs(5), two equivalent Cs(3), and one Tl(1) atom to form distorted ClCs4Tl square pyramids that share corners with two equivalent Cl(11)Cs4Tl2 octahedra, corners with two equivalent Cl(5)Cs4Tl2 octahedra, corners with two equivalent Cl(7)Cs4Tl square pyramids, and faces with two equivalent Cl(11)Cs4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 41-63°. In the eighth Cl site, Cl(8) is bonded to two equivalent Cs(1), two equivalent Cs(6), and two equivalent Tl(3) atoms to form distorted ClCs4Tl2 octahedra that share corners with two equivalent Cl(8)Cs4Tl2 octahedra, corners with four equivalent Cl(5)Cs4Tl2 octahedra, corners with eight equivalent Cl(2)Cs4Tl square pyramids, faces with four equivalent Cl(5)Cs4Tl2 octahedra, and faces with four equivalent Cl(2)Cs4Tl square pyramids. The corner-sharing octahedral tilt angles range from 0-58°. In the ninth Cl site, Cl(9) is bonded in a 5-coordinate geometry to one Cs(2), one Cs(5), two equivalent Cs(4), and one Tl(3) atom. In the tenth Cl site, Cl(10) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(4), two equivalent Cs(6), and one Tl(2) atom. In the eleventh Cl site, Cl(11) is bonded to two equivalent Cs(2), two equivalent Cs(3), and two equivalent Tl(1) atoms to form distorted ClCs4Tl2 octahedra that share corners with two equivalent Cl(7)Cs4Tl square pyramids, faces with two equivalent Cl(11)Cs4Tl2 octahedra, and faces with two equivalent Cl(7)Cs4Tl square pyramids.