The crystal structure described by Cd3ZnGeS6 crystallizes in the monoclinic Cc space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form distorted CdS4 trigonal pyramids that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, and corners with three equivalent Cd(3)S4 tetrahedra. In the second Cd site, Cd(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(3)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with three equivalent Cd(1)S4 trigonal pyramids. In the third Cd site, Cd(3) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with three equivalent Cd(1)S4 trigonal pyramids. Zn(1) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form ZnS4 tetrahedra that share corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(3)S4 tetrahedra, and corners with two equivalent Cd(1)S4 trigonal pyramids. Ge(1) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form GeS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(3)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with two equivalent Cd(1)S4 trigonal pyramids. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Zn(1) atom to form corner-sharing SZnCd3 tetrahedra. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one Ge(1) atom. In the third S site, S(3) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Zn(1) atom to form distorted corner-sharing SZnCd3 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Zn(1), and one Ge(1) atom. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Cd(1), one Cd(3), and one Ge(1) atom. In the sixth S site, S(6) is bonded in a trigonal non-coplanar geometry to one Cd(3), one Zn(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_ZnCd3GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.159
_cell_length_b   7.159
_cell_length_c   12.490
_cell_angle_alpha   72.524
_cell_angle_beta   72.524
_cell_angle_gamma   59.402
_symmetry_Int_Tables_number   1
_cell_volume   516.989
_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  0.223  0.456  0.497  1.0
  Zn  Zn1  1  0.456  0.223  0.997  1.0
  Cd  Cd2  1  0.834  0.431  0.152  1.0
  Cd  Cd3  1  0.431  0.834  0.652  1.0
  Cd  Cd4  1  0.915  0.081  0.500  1.0
  Cd  Cd5  1  0.081  0.915  1.000  1.0
  Cd  Cd6  1  0.697  0.936  0.309  1.0
  Cd  Cd7  1  0.936  0.697  0.809  1.0
  Ge  Ge8  1  0.299  0.836  0.249  1.0
  Ge  Ge9  1  0.836  0.299  0.749  1.0
  S  S10  1  0.105  0.544  0.992  1.0
  S  S11  1  0.544  0.105  0.492  1.0
  S  S12  1  0.118  0.165  0.297  1.0
  S  S13  1  0.165  0.118  0.797  1.0
  S  S14  1  0.709  0.176  0.108  1.0
  S  S15  1  0.176  0.709  0.608  1.0
  S  S16  1  0.417  0.881  0.060  1.0
  S  S17  1  0.881  0.417  0.560  1.0
  S  S18  1  0.600  0.627  0.327  1.0
  S  S19  1  0.627  0.600  0.827  1.0
  S  S20  1  0.118  0.637  0.311  1.0
  S  S21  1  0.637  0.118  0.811  1.0
[/CIF]
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The crystal structure described by Cd3ZnGeS6 crystallizes in the monoclinic Cc space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form distorted CdS4 trigonal pyramids that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, and corners with three equivalent Cd(3)S4 tetrahedra. In the second Cd site, Cd(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(3)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with three equivalent Cd(1)S4 trigonal pyramids. In the third Cd site, Cd(3) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form CdS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with three equivalent Cd(1)S4 trigonal pyramids. Zn(1) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form ZnS4 tetrahedra that share corners with two equivalent Ge(1)S4 tetrahedra, corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(3)S4 tetrahedra, and corners with two equivalent Cd(1)S4 trigonal pyramids. Ge(1) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form GeS4 tetrahedra that share corners with two equivalent Cd(2)S4 tetrahedra, corners with two equivalent Cd(3)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with two equivalent Cd(1)S4 trigonal pyramids. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Zn(1) atom to form corner-sharing SZnCd3 tetrahedra. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one Ge(1) atom. In the third S site, S(3) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Zn(1) atom to form distorted corner-sharing SZnCd3 tetrahedra. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Zn(1), and one Ge(1) atom. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Cd(1), one Cd(3), and one Ge(1) atom. In the sixth S site, S(6) is bonded in a trigonal non-coplanar geometry to one Cd(3), one Zn(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_ZnCd3GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.159
_cell_length_b   7.159
_cell_length_c   12.490
_cell_angle_alpha   72.524
_cell_angle_beta   72.524
_cell_angle_gamma   59.402
_symmetry_Int_Tables_number   1
_cell_volume   516.989
_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  0.223  0.456  0.497  1.0
  Zn  Zn1  1  0.456  0.223  0.997  1.0
  Cd  Cd2  1  0.834  0.431  0.152  1.0
  Cd  Cd3  1  0.431  0.834  0.652  1.0
  Cd  Cd4  1  0.915  0.081  0.500  1.0
  Cd  Cd5  1  0.081  0.915  1.000  1.0
  Cd  Cd6  1  0.697  0.936  0.309  1.0
  Cd  Cd7  1  0.936  0.697  0.809  1.0
  Ge  Ge8  1  0.299  0.836  0.249  1.0
  Ge  Ge9  1  0.836  0.299  0.749  1.0
  S  S10  1  0.105  0.544  0.992  1.0
  S  S11  1  0.544  0.105  0.492  1.0
  S  S12  1  0.118  0.165  0.297  1.0
  S  S13  1  0.165  0.118  0.797  1.0
  S  S14  1  0.709  0.176  0.108  1.0
  S  S15  1  0.176  0.709  0.608  1.0
  S  S16  1  0.417  0.881  0.060  1.0
  S  S17  1  0.881  0.417  0.560  1.0
  S  S18  1  0.600  0.627  0.327  1.0
  S  S19  1  0.627  0.600  0.827  1.0
  S  S20  1  0.118  0.637  0.311  1.0
  S  S21  1  0.637  0.118  0.811  1.0
[/CIF]
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