CdZn4S5 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(1) and three equivalent S(6) atoms to form CdS4 tetrahedra that share corners with three equivalent Zn(4)S4 tetrahedra, corners with three equivalent Zn(5)S4 tetrahedra, and corners with six equivalent Cd(1)S4 tetrahedra. In the second Cd site, Cd(2) is bonded to one S(2) and three equivalent S(7) atoms to form CdS4 tetrahedra that share corners with three equivalent Zn(5)S4 tetrahedra, corners with three equivalent Zn(6)S4 tetrahedra, and corners with six equivalent Cd(2)S4 tetrahedra. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(3) and three equivalent S(8) atoms to form corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(4) and three equivalent S(9) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(3) is bonded to one S(5) and three equivalent S(10) atoms to form corner-sharing ZnS4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one S(10) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Cd(1)S4 tetrahedra, corners with three equivalent Zn(3)S4 tetrahedra, and corners with six equivalent Zn(4)S4 tetrahedra. In the fifth Zn site, Zn(5) is bonded to one S(6) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Cd(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, and corners with six equivalent Zn(5)S4 tetrahedra. In the sixth Zn site, Zn(6) is bonded to one S(7) and three equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(6)S4 tetrahedra. In the seventh Zn site, Zn(7) is bonded to one S(8) and three equivalent S(4) atoms to form corner-sharing ZnS4 tetrahedra. In the eighth Zn site, Zn(8) is bonded to one S(9) and three equivalent S(5) atoms to form corner-sharing ZnS4 tetrahedra. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Cd(1) and three equivalent Zn(4) atoms to form SZn3Cd tetrahedra that share corners with three equivalent S(10)Zn4 tetrahedra, corners with three equivalent S(6)ZnCd3 tetrahedra, and corners with six equivalent S(1)Zn3Cd tetrahedra. In the second S site, S(2) is bonded to one Cd(2) and three equivalent Zn(5) atoms to form SZn3Cd tetrahedra that share corners with three equivalent S(6)ZnCd3 tetrahedra, corners with three equivalent S(7)ZnCd3 tetrahedra, and corners with six equivalent S(2)Zn3Cd tetrahedra. In the third S site, S(3) is bonded to one Zn(1) and three equivalent Zn(6) atoms to form SZn4 tetrahedra that share corners with three equivalent S(8)Zn4 tetrahedra, corners with three equivalent S(7)ZnCd3 tetrahedra, and corners with six equivalent S(3)Zn4 tetrahedra. In the fourth S site, S(4) is bonded to one Zn(2) and three equivalent Zn(7) atoms to form corner-sharing SZn4 tetrahedra. In the fifth S site, S(5) is bonded to one Zn(3) and three equivalent Zn(8) atoms to form corner-sharing SZn4 tetrahedra. In the sixth S site, S(6) is bonded to three equivalent Cd(1) and one Zn(5) atom to form SZnCd3 tetrahedra that share corners with three equivalent S(1)Zn3Cd tetrahedra, corners with three equivalent S(2)Zn3Cd tetrahedra, and corners with six equivalent S(6)ZnCd3 tetrahedra. In the seventh S site, S(7) is bonded to three equivalent Cd(2) and one Zn(6) atom to form SZnCd3 tetrahedra that share corners with three equivalent S(2)Zn3Cd tetrahedra, corners with three equivalent S(3)Zn4 tetrahedra, and corners with six equivalent S(7)ZnCd3 tetrahedra. In the eighth S site, S(8) is bonded to one Zn(7) and three equivalent Zn(1) atoms to form corner-sharing SZn4 tetrahedra. In the ninth S site, S(9) is bonded to one Zn(8) and three equivalent Zn(2) atoms to form corner-sharing SZn4 tetrahedra. In the tenth S site, S(10) is bonded to one Zn(4) and three equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)Zn3Cd tetrahedra, corners with three equivalent S(5)Zn4 tetrahedra, and corners with six equivalent S(10)Zn4 tetrahedra.
CdZn4S5 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(1) and three equivalent S(6) atoms to form CdS4 tetrahedra that share corners with three equivalent Zn(4)S4 tetrahedra, corners with three equivalent Zn(5)S4 tetrahedra, and corners with six equivalent Cd(1)S4 tetrahedra. The Cd(1)-S(1) bond length is 2.52 Å. All Cd(1)-S(6) bond lengths are 2.50 Å. In the second Cd site, Cd(2) is bonded to one S(2) and three equivalent S(7) atoms to form CdS4 tetrahedra that share corners with three equivalent Zn(5)S4 tetrahedra, corners with three equivalent Zn(6)S4 tetrahedra, and corners with six equivalent Cd(2)S4 tetrahedra. The Cd(2)-S(2) bond length is 2.51 Å. All Cd(2)-S(7) bond lengths are 2.50 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(3) and three equivalent S(8) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(1)-S(3) bond length is 2.37 Å. All Zn(1)-S(8) bond lengths are 2.40 Å. In the second Zn site, Zn(2) is bonded to one S(4) and three equivalent S(9) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(2)-S(4) bond length is 2.41 Å. All Zn(2)-S(9) bond lengths are 2.41 Å. In the third Zn site, Zn(3) is bonded to one S(5) and three equivalent S(10) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(3)-S(5) bond length is 2.39 Å. All Zn(3)-S(10) bond lengths are 2.40 Å. In the fourth Zn site, Zn(4) is bonded to one S(10) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Cd(1)S4 tetrahedra, corners with three equivalent Zn(3)S4 tetrahedra, and corners with six equivalent Zn(4)S4 tetrahedra. The Zn(4)-S(10) bond length is 2.36 Å. All Zn(4)-S(1) bond lengths are 2.39 Å. In the fifth Zn site, Zn(5) is bonded to one S(6) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Cd(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, and corners with six equivalent Zn(5)S4 tetrahedra. The Zn(5)-S(6) bond length is 2.32 Å. All Zn(5)-S(2) bond lengths are 2.38 Å. In the sixth Zn site, Zn(6) is bonded to one S(7) and three equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(6)S4 tetrahedra. The Zn(6)-S(7) bond length is 2.34 Å. All Zn(6)-S(3) bond lengths are 2.39 Å. In the seventh Zn site, Zn(7) is bonded to one S(8) and three equivalent S(4) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(7)-S(8) bond length is 2.39 Å. All Zn(7)-S(4) bond lengths are 2.41 Å. In the eighth Zn site, Zn(8) is bonded to one S(9) and three equivalent S(5) atoms to form corner-sharing ZnS4 tetrahedra. The Zn(8)-S(9) bond length is 2.40 Å. All Zn(8)-S(5) bond lengths are 2.41 Å. There are ten inequivalent S sites. In the first S site, S(1) is bonded to one Cd(1) and three equivalent Zn(4) atoms to form SZn3Cd tetrahedra that share corners with three equivalent S(10)Zn4 tetrahedra, corners with three equivalent S(6)ZnCd3 tetrahedra, and corners with six equivalent S(1)Zn3Cd tetrahedra. In the second S site, S(2) is bonded to one Cd(2) and three equivalent Zn(5) atoms to form SZn3Cd tetrahedra that share corners with three equivalent S(6)ZnCd3 tetrahedra, corners with three equivalent S(7)ZnCd3 tetrahedra, and corners with six equivalent S(2)Zn3Cd tetrahedra. In the third S site, S(3) is bonded to one Zn(1) and three equivalent Zn(6) atoms to form SZn4 tetrahedra that share corners with three equivalent S(8)Zn4 tetrahedra, corners with three equivalent S(7)ZnCd3 tetrahedra, and corners with six equivalent S(3)Zn4 tetrahedra. In the fourth S site, S(4) is bonded to one Zn(2) and three equivalent Zn(7) atoms to form corner-sharing SZn4 tetrahedra. In the fifth S site, S(5) is bonded to one Zn(3) and three equivalent Zn(8) atoms to form corner-sharing SZn4 tetrahedra. In the sixth S site, S(6) is bonded to three equivalent Cd(1) and one Zn(5) atom to form SZnCd3 tetrahedra that share corners with three equivalent S(1)Zn3Cd tetrahedra, corners with three equivalent S(2)Zn3Cd tetrahedra, and corners with six equivalent S(6)ZnCd3 tetrahedra. In the seventh S site, S(7) is bonded to three equivalent Cd(2) and one Zn(6) atom to form SZnCd3 tetrahedra that share corners with three equivalent S(2)Zn3Cd tetrahedra, corners with three equivalent S(3)Zn4 tetrahedra, and corners with six equivalent S(7)ZnCd3 tetrahedra. In the eighth S site, S(8) is bonded to one Zn(7) and three equivalent Zn(1) atoms to form corner-sharing SZn4 tetrahedra. In the ninth S site, S(9) is bonded to one Zn(8) and three equivalent Zn(2) atoms to form corner-sharing SZn4 tetrahedra. In the tenth S site, S(10) is bonded to one Zn(4) and three equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)Zn3Cd tetrahedra, corners with three equivalent S(5)Zn4 tetrahedra, and corners with six equivalent S(10)Zn4 tetrahedra.