The structure described by Cd4Si(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(2), one Se(3), one S(1), and one S(3) atom to form CdSe2S2 tetrahedra that share corners with two equivalent Si(1)Se3S tetrahedra, corners with three equivalent Cd(2)Se2S2 tetrahedra, and corners with two equivalent Cd(4)SeS3 trigonal pyramids. In the second Cd site, Cd(2) is bonded to one Se(1), one Se(3), one S(1), and one S(3) atom to form distorted CdSe2S2 tetrahedra that share corners with two equivalent Si(1)Se3S tetrahedra, corners with three equivalent Cd(1)Se2S2 tetrahedra, and corners with three equivalent Cd(4)SeS3 trigonal pyramids. In the third Cd site, Cd(3) is bonded in a 5-coordinate geometry to one Se(2), one Se(3), one S(1), one S(2), and one S(3) atom. In the fourth Cd site, Cd(4) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form CdSeS3 trigonal pyramids that share corners with two equivalent Cd(1)Se2S2 tetrahedra, corners with two equivalent Si(1)Se3S tetrahedra, and corners with three equivalent Cd(2)Se2S2 tetrahedra. Si(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(2) atom to form SiSe3S tetrahedra that share corners with two equivalent Cd(1)Se2S2 tetrahedra, corners with two equivalent Cd(2)Se2S2 tetrahedra, and corners with two equivalent Cd(4)SeS3 trigonal pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Cd(4), and one Si(1) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(3), and one Si(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cd(1), one Cd(2), one Cd(3), and one Si(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Cd(3), one Cd(4), and one Si(1) atom. In the third S site, S(3) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd4Si(SeS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.317
_cell_length_b   7.351
_cell_length_c   12.827
_cell_angle_alpha   90.080
_cell_angle_beta   73.427
_cell_angle_gamma   119.848
_symmetry_Int_Tables_number   1
_cell_volume   565.302
_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  0.430  0.507  0.503  1.0
  Cd  Cd1  1  0.073  0.007  0.003  1.0
  Cd  Cd2  1  0.055  0.808  0.498  1.0
  Cd  Cd3  1  0.755  0.308  0.998  1.0
  Cd  Cd4  1  0.412  0.581  0.153  1.0
  Cd  Cd5  1  0.517  0.081  0.653  1.0
  Cd  Cd6  1  0.755  0.059  0.308  1.0
  Cd  Cd7  1  0.496  0.559  0.808  1.0
  Si  Si8  1  0.923  0.617  0.246  1.0
  Si  Si9  1  0.948  0.117  0.746  1.0
  Se  Se10  1  0.067  0.944  0.297  1.0
  Se  Se11  1  0.081  0.444  0.797  1.0
  Se  Se12  1  0.545  0.418  0.296  1.0
  Se  Se13  1  0.077  0.918  0.796  1.0
  Se  Se14  1  0.078  0.655  0.060  1.0
  Se  Se15  1  0.018  0.155  0.560  1.0
  S  S16  1  0.708  0.989  0.116  1.0
  S  S17  1  0.664  0.489  0.616  1.0
  S  S18  1  0.039  0.451  0.320  1.0
  S  S19  1  0.592  0.951  0.820  1.0
  S  S20  1  0.435  0.362  0.994  1.0
  S  S21  1  0.433  0.862  0.494  1.0
[/CIF]
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The structure described by Cd4Si(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(2), one Se(3), one S(1), and one S(3) atom to form CdSe2S2 tetrahedra that share corners with two equivalent Si(1)Se3S tetrahedra, corners with three equivalent Cd(2)Se2S2 tetrahedra, and corners with two equivalent Cd(4)SeS3 trigonal pyramids. In the second Cd site, Cd(2) is bonded to one Se(1), one Se(3), one S(1), and one S(3) atom to form distorted CdSe2S2 tetrahedra that share corners with two equivalent Si(1)Se3S tetrahedra, corners with three equivalent Cd(1)Se2S2 tetrahedra, and corners with three equivalent Cd(4)SeS3 trigonal pyramids. In the third Cd site, Cd(3) is bonded in a 5-coordinate geometry to one Se(2), one Se(3), one S(1), one S(2), and one S(3) atom. In the fourth Cd site, Cd(4) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form CdSeS3 trigonal pyramids that share corners with two equivalent Cd(1)Se2S2 tetrahedra, corners with two equivalent Si(1)Se3S tetrahedra, and corners with three equivalent Cd(2)Se2S2 tetrahedra. Si(1) is bonded to one Se(1), one Se(2), one Se(3), and one S(2) atom to form SiSe3S tetrahedra that share corners with two equivalent Cd(1)Se2S2 tetrahedra, corners with two equivalent Cd(2)Se2S2 tetrahedra, and corners with two equivalent Cd(4)SeS3 trigonal pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cd(2), one Cd(4), and one Si(1) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cd(1), one Cd(3), and one Si(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cd(1), one Cd(2), one Cd(3), and one Si(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Cd(3), one Cd(4), and one Si(1) atom. In the third S site, S(3) is bonded to one Cd(1), one Cd(2), one Cd(3), and one Cd(4) atom to form corner-sharing SCd4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd4Si(SeS)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.317
_cell_length_b   7.351
_cell_length_c   12.827
_cell_angle_alpha   90.080
_cell_angle_beta   73.427
_cell_angle_gamma   119.848
_symmetry_Int_Tables_number   1
_cell_volume   565.302
_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  0.430  0.507  0.503  1.0
  Cd  Cd1  1  0.073  0.007  0.003  1.0
  Cd  Cd2  1  0.055  0.808  0.498  1.0
  Cd  Cd3  1  0.755  0.308  0.998  1.0
  Cd  Cd4  1  0.412  0.581  0.153  1.0
  Cd  Cd5  1  0.517  0.081  0.653  1.0
  Cd  Cd6  1  0.755  0.059  0.308  1.0
  Cd  Cd7  1  0.496  0.559  0.808  1.0
  Si  Si8  1  0.923  0.617  0.246  1.0
  Si  Si9  1  0.948  0.117  0.746  1.0
  Se  Se10  1  0.067  0.944  0.297  1.0
  Se  Se11  1  0.081  0.444  0.797  1.0
  Se  Se12  1  0.545  0.418  0.296  1.0
  Se  Se13  1  0.077  0.918  0.796  1.0
  Se  Se14  1  0.078  0.655  0.060  1.0
  Se  Se15  1  0.018  0.155  0.560  1.0
  S  S16  1  0.708  0.989  0.116  1.0
  S  S17  1  0.664  0.489  0.616  1.0
  S  S18  1  0.039  0.451  0.320  1.0
  S  S19  1  0.592  0.951  0.820  1.0
  S  S20  1  0.435  0.362  0.994  1.0
  S  S21  1  0.433  0.862  0.494  1.0
[/CIF]
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