The compound described by Cd4Ge(SeS)3 crystallizes in the monoclinic Cc space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form CdSe3S tetrahedra that share corners with two equivalent Ge(1)SeS3 tetrahedra, corners with three equivalent Cd(4)Se2S2 tetrahedra, corners with three equivalent Cd(2)Se3S tetrahedra, and corners with two equivalent Cd(3)Se2S2 trigonal pyramids. In the second Cd site, Cd(2) is bonded to one Se(1), one Se(2), one Se(3), and one S(2) atom to form CdSe3S tetrahedra that share corners with two equivalent Cd(4)Se2S2 tetrahedra, corners with two equivalent Ge(1)SeS3 tetrahedra, corners with three equivalent Cd(1)Se3S tetrahedra, and corners with three equivalent Cd(3)Se2S2 trigonal pyramids. In the third Cd site, Cd(3) is bonded to one Se(1), one Se(2), one S(2), and one S(3) atom to form CdSe2S2 trigonal pyramids that share corners with two equivalent Cd(1)Se3S tetrahedra, corners with two equivalent Ge(1)SeS3 tetrahedra, corners with three equivalent Cd(4)Se2S2 tetrahedra, and corners with three equivalent Cd(2)Se3S tetrahedra. In the fourth Cd site, Cd(4) is bonded to one Se(1), one Se(2), one S(1), and one S(3) atom to form CdSe2S2 tetrahedra that share corners with two equivalent Cd(2)Se3S tetrahedra, corners with two equivalent Ge(1)SeS3 tetrahedra, corners with three equivalent Cd(1)Se3S tetrahedra, and corners with three equivalent Cd(3)Se2S2 trigonal pyramids. Ge(1) is bonded to one Se(3), one S(1), one S(2), and one S(3) atom to form GeSeS3 tetrahedra that share corners with two equivalent Cd(4)Se2S2 tetrahedra, corners with two equivalent Cd(1)Se3S tetrahedra, corners with two equivalent Cd(2)Se3S tetrahedra, and corners with two equivalent Cd(3)Se2S2 trigonal pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SeCd4 tetrahedra. In the second Se site, Se(2) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SeCd4 tetrahedra. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one Ge(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(4), and one Ge(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Cd(3), and one Ge(1) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Cd(3), one Cd(4), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Cd4Ge(SeS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.488
_cell_length_b   7.488
_cell_length_c   12.933
_cell_angle_alpha   72.746
_cell_angle_beta   72.746
_cell_angle_gamma   59.386
_symmetry_Int_Tables_number   1
_cell_volume   586.529
_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
  Cd  Cd0  1  0.228  0.450  0.497  1.0
  Cd  Cd1  1  0.450  0.228  0.997  1.0
  Cd  Cd2  1  0.702  0.924  0.309  1.0
  Cd  Cd3  1  0.924  0.702  0.809  1.0
  Cd  Cd4  1  0.834  0.435  0.162  1.0
  Cd  Cd5  1  0.435  0.834  0.662  1.0
  Cd  Cd6  1  0.930  0.085  0.498  1.0
  Cd  Cd7  1  0.085  0.930  0.998  1.0
  Ge  Ge8  1  0.298  0.842  0.244  1.0
  Ge  Ge9  1  0.842  0.298  0.744  1.0
  Se  Se10  1  0.721  0.179  0.115  1.0
  Se  Se11  1  0.179  0.721  0.615  1.0
  Se  Se12  1  0.076  0.572  0.996  1.0
  Se  Se13  1  0.572  0.076  0.496  1.0
  Se  Se14  1  0.121  0.633  0.296  1.0
  Se  Se15  1  0.633  0.121  0.796  1.0
  S  S16  1  0.409  0.876  0.062  1.0
  S  S17  1  0.876  0.409  0.562  1.0
  S  S18  1  0.590  0.642  0.320  1.0
  S  S19  1  0.642  0.590  0.820  1.0
  S  S20  1  0.121  0.155  0.296  1.0
  S  S21  1  0.155  0.121  0.796  1.0
[/CIF]
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The compound described by Cd4Ge(SeS)3 crystallizes in the monoclinic Cc space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(1) atom to form CdSe3S tetrahedra that share corners with two equivalent Ge(1)SeS3 tetrahedra, corners with three equivalent Cd(4)Se2S2 tetrahedra, corners with three equivalent Cd(2)Se3S tetrahedra, and corners with two equivalent Cd(3)Se2S2 trigonal pyramids. In the second Cd site, Cd(2) is bonded to one Se(1), one Se(2), one Se(3), and one S(2) atom to form CdSe3S tetrahedra that share corners with two equivalent Cd(4)Se2S2 tetrahedra, corners with two equivalent Ge(1)SeS3 tetrahedra, corners with three equivalent Cd(1)Se3S tetrahedra, and corners with three equivalent Cd(3)Se2S2 trigonal pyramids. In the third Cd site, Cd(3) is bonded to one Se(1), one Se(2), one S(2), and one S(3) atom to form CdSe2S2 trigonal pyramids that share corners with two equivalent Cd(1)Se3S tetrahedra, corners with two equivalent Ge(1)SeS3 tetrahedra, corners with three equivalent Cd(4)Se2S2 tetrahedra, and corners with three equivalent Cd(2)Se3S tetrahedra. In the fourth Cd site, Cd(4) is bonded to one Se(1), one Se(2), one S(1), and one S(3) atom to form CdSe2S2 tetrahedra that share corners with two equivalent Cd(2)Se3S tetrahedra, corners with two equivalent Ge(1)SeS3 tetrahedra, corners with three equivalent Cd(1)Se3S tetrahedra, and corners with three equivalent Cd(3)Se2S2 trigonal pyramids. Ge(1) is bonded to one Se(3), one S(1), one S(2), and one S(3) atom to form GeSeS3 tetrahedra that share corners with two equivalent Cd(4)Se2S2 tetrahedra, corners with two equivalent Cd(1)Se3S tetrahedra, corners with two equivalent Cd(2)Se3S tetrahedra, and corners with two equivalent Cd(3)Se2S2 trigonal pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SeCd4 tetrahedra. In the second Se site, Se(2) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SeCd4 tetrahedra. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one Ge(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(4), and one Ge(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Cd(3), and one Ge(1) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Cd(3), one Cd(4), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Cd4Ge(SeS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.488
_cell_length_b   7.488
_cell_length_c   12.933
_cell_angle_alpha   72.746
_cell_angle_beta   72.746
_cell_angle_gamma   59.386
_symmetry_Int_Tables_number   1
_cell_volume   586.529
_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
  Cd  Cd0  1  0.228  0.450  0.497  1.0
  Cd  Cd1  1  0.450  0.228  0.997  1.0
  Cd  Cd2  1  0.702  0.924  0.309  1.0
  Cd  Cd3  1  0.924  0.702  0.809  1.0
  Cd  Cd4  1  0.834  0.435  0.162  1.0
  Cd  Cd5  1  0.435  0.834  0.662  1.0
  Cd  Cd6  1  0.930  0.085  0.498  1.0
  Cd  Cd7  1  0.085  0.930  0.998  1.0
  Ge  Ge8  1  0.298  0.842  0.244  1.0
  Ge  Ge9  1  0.842  0.298  0.744  1.0
  Se  Se10  1  0.721  0.179  0.115  1.0
  Se  Se11  1  0.179  0.721  0.615  1.0
  Se  Se12  1  0.076  0.572  0.996  1.0
  Se  Se13  1  0.572  0.076  0.496  1.0
  Se  Se14  1  0.121  0.633  0.296  1.0
  Se  Se15  1  0.633  0.121  0.796  1.0
  S  S16  1  0.409  0.876  0.062  1.0
  S  S17  1  0.876  0.409  0.562  1.0
  S  S18  1  0.590  0.642  0.320  1.0
  S  S19  1  0.642  0.590  0.820  1.0
  S  S20  1  0.121  0.155  0.296  1.0
  S  S21  1  0.155  0.121  0.796  1.0
[/CIF]
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