The material structure described by 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. is represented by the CIF card [CIF]
data_Zn4CdS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.928
_cell_length_b   3.928
_cell_length_c   32.335
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   432.050
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zn  Zn0  1  0.333  0.667  0.502  1.0
  Zn  Zn1  1  0.333  0.667  0.700  1.0
  Zn  Zn2  1  0.333  0.667  0.898  1.0
  Zn  Zn3  1  0.667  0.333  0.995  1.0
  Zn  Zn4  1  0.667  0.333  0.200  1.0
  Zn  Zn5  1  0.667  0.333  0.405  1.0
  Zn  Zn6  1  0.667  0.333  0.600  1.0
  Zn  Zn7  1  0.667  0.333  0.799  1.0
  Cd  Cd8  1  0.333  0.667  0.096  1.0
  Cd  Cd9  1  0.333  0.667  0.300  1.0
  S  S10  1  0.333  0.667  0.018  1.0
  S  S11  1  0.333  0.667  0.222  1.0
  S  S12  1  0.333  0.667  0.428  1.0
  S  S13  1  0.333  0.667  0.625  1.0
  S  S14  1  0.333  0.667  0.824  1.0
  S  S15  1  0.667  0.333  0.129  1.0
  S  S16  1  0.667  0.333  0.333  1.0
  S  S17  1  0.667  0.333  0.526  1.0
  S  S18  1  0.667  0.333  0.725  1.0
  S  S19  1  0.667  0.333  0.922  1.0
[/CIF]
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The material structure described by 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. is represented by the CIF card [CIF]
data_Zn4CdS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.928
_cell_length_b   3.928
_cell_length_c   32.335
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   432.050
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zn  Zn0  1  0.333  0.667  0.502  1.0
  Zn  Zn1  1  0.333  0.667  0.700  1.0
  Zn  Zn2  1  0.333  0.667  0.898  1.0
  Zn  Zn3  1  0.667  0.333  0.995  1.0
  Zn  Zn4  1  0.667  0.333  0.200  1.0
  Zn  Zn5  1  0.667  0.333  0.405  1.0
  Zn  Zn6  1  0.667  0.333  0.600  1.0
  Zn  Zn7  1  0.667  0.333  0.799  1.0
  Cd  Cd8  1  0.333  0.667  0.096  1.0
  Cd  Cd9  1  0.333  0.667  0.300  1.0
  S  S10  1  0.333  0.667  0.018  1.0
  S  S11  1  0.333  0.667  0.222  1.0
  S  S12  1  0.333  0.667  0.428  1.0
  S  S13  1  0.333  0.667  0.625  1.0
  S  S14  1  0.333  0.667  0.824  1.0
  S  S15  1  0.667  0.333  0.129  1.0
  S  S16  1  0.667  0.333  0.333  1.0
  S  S17  1  0.667  0.333  0.526  1.0
  S  S18  1  0.667  0.333  0.725  1.0
  S  S19  1  0.667  0.333  0.922  1.0
[/CIF]
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