The crystal structure described by CdIn2SeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CdSe2S2 tetrahedra that share corners with six equivalent In(2)Se2S4 octahedra and corners with six equivalent In(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Cd site, Cd(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CdS4 tetrahedra that share corners with six equivalent In(2)Se2S4 octahedra and corners with six equivalent In(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form InSeS5 octahedra that share corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(1)Se2S2 tetrahedra, edges with two equivalent In(1)SeS5 octahedra, and edges with four equivalent In(2)Se2S4 octahedra. In the second In site, In(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form InSe2S4 octahedra that share corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(1)Se2S2 tetrahedra, edges with two equivalent In(2)Se2S4 octahedra, and edges with four equivalent In(1)SeS5 octahedra. Se(1) is bonded to one Cd(1), one In(1), and two equivalent In(2) atoms to form distorted SeCdIn3 trigonal pyramids that share  a cornercorner with one Se(1)CdIn3 trigonal pyramid, corners with two equivalent S(1)CdIn3 trigonal pyramids, corners with four equivalent S(3)CdIn3 trigonal pyramids, corners with five equivalent S(2)CdIn3 trigonal pyramids,  an edgeedge with one Se(1)CdIn3 trigonal pyramid, and edges with two equivalent S(1)CdIn3 trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cd(1), one In(2), and two equivalent In(1) atoms to form distorted SCdIn3 trigonal pyramids that share  a cornercorner with one S(1)CdIn3 trigonal pyramid, corners with two equivalent Se(1)CdIn3 trigonal pyramids, corners with four equivalent S(2)CdIn3 trigonal pyramids, corners with five equivalent S(3)CdIn3 trigonal pyramids,  an edgeedge with one S(1)CdIn3 trigonal pyramid, and edges with two equivalent Se(1)CdIn3 trigonal pyramids. In the second S site, S(2) is bonded to one Cd(2), one In(1), and two equivalent In(2) atoms to form distorted SCdIn3 trigonal pyramids that share  a cornercorner with one S(2)CdIn3 trigonal pyramid, corners with two equivalent S(3)CdIn3 trigonal pyramids, corners with four equivalent S(1)CdIn3 trigonal pyramids, corners with five equivalent Se(1)CdIn3 trigonal pyramids,  an edgeedge with one S(2)CdIn3 trigonal pyramid, and edges with two equivalent S(3)CdIn3 trigonal pyramids. In the third S site, S(3) is bonded to one Cd(2), one In(2), and two equivalent In(1) atoms to form distorted SCdIn3 trigonal pyramids that share  a cornercorner with one S(3)CdIn3 trigonal pyramid, corners with two equivalent S(2)CdIn3 trigonal pyramids, corners with four equivalent Se(1)CdIn3 trigonal pyramids, corners with five equivalent S(1)CdIn3 trigonal pyramids,  an edgeedge with one S(3)CdIn3 trigonal pyramid, and edges with two equivalent S(2)CdIn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdIn2SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.907
_cell_length_b   7.907
_cell_length_c   7.907
_cell_angle_alpha   120.234
_cell_angle_beta   119.759
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   349.505
_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  0.616  0.116  0.500  1.0
  Cd  Cd1  1  0.877  0.877  0.000  1.0
  In  In2  1  0.253  0.504  0.750  1.0
  In  In3  1  0.754  0.504  0.250  1.0
  In  In4  1  0.250  0.506  0.256  1.0
  In  In5  1  0.250  0.994  0.744  1.0
  Se  Se6  1  0.492  0.259  0.234  1.0
  Se  Se7  1  0.025  0.259  0.766  1.0
  S  S8  1  0.490  0.261  0.771  1.0
  S  S9  1  0.490  0.718  0.229  1.0
  S  S10  1  0.010  0.741  0.269  1.0
  S  S11  1  0.472  0.741  0.731  1.0
  S  S12  1  0.011  0.740  0.729  1.0
  S  S13  1  0.011  0.282  0.271  1.0
[/CIF]
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The crystal structure described by CdIn2SeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CdSe2S2 tetrahedra that share corners with six equivalent In(2)Se2S4 octahedra and corners with six equivalent In(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Cd site, Cd(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CdS4 tetrahedra that share corners with six equivalent In(2)Se2S4 octahedra and corners with six equivalent In(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form InSeS5 octahedra that share corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(1)Se2S2 tetrahedra, edges with two equivalent In(1)SeS5 octahedra, and edges with four equivalent In(2)Se2S4 octahedra. In the second In site, In(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form InSe2S4 octahedra that share corners with three equivalent Cd(2)S4 tetrahedra, corners with three equivalent Cd(1)Se2S2 tetrahedra, edges with two equivalent In(2)Se2S4 octahedra, and edges with four equivalent In(1)SeS5 octahedra. Se(1) is bonded to one Cd(1), one In(1), and two equivalent In(2) atoms to form distorted SeCdIn3 trigonal pyramids that share  a cornercorner with one Se(1)CdIn3 trigonal pyramid, corners with two equivalent S(1)CdIn3 trigonal pyramids, corners with four equivalent S(3)CdIn3 trigonal pyramids, corners with five equivalent S(2)CdIn3 trigonal pyramids,  an edgeedge with one Se(1)CdIn3 trigonal pyramid, and edges with two equivalent S(1)CdIn3 trigonal pyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cd(1), one In(2), and two equivalent In(1) atoms to form distorted SCdIn3 trigonal pyramids that share  a cornercorner with one S(1)CdIn3 trigonal pyramid, corners with two equivalent Se(1)CdIn3 trigonal pyramids, corners with four equivalent S(2)CdIn3 trigonal pyramids, corners with five equivalent S(3)CdIn3 trigonal pyramids,  an edgeedge with one S(1)CdIn3 trigonal pyramid, and edges with two equivalent Se(1)CdIn3 trigonal pyramids. In the second S site, S(2) is bonded to one Cd(2), one In(1), and two equivalent In(2) atoms to form distorted SCdIn3 trigonal pyramids that share  a cornercorner with one S(2)CdIn3 trigonal pyramid, corners with two equivalent S(3)CdIn3 trigonal pyramids, corners with four equivalent S(1)CdIn3 trigonal pyramids, corners with five equivalent Se(1)CdIn3 trigonal pyramids,  an edgeedge with one S(2)CdIn3 trigonal pyramid, and edges with two equivalent S(3)CdIn3 trigonal pyramids. In the third S site, S(3) is bonded to one Cd(2), one In(2), and two equivalent In(1) atoms to form distorted SCdIn3 trigonal pyramids that share  a cornercorner with one S(3)CdIn3 trigonal pyramid, corners with two equivalent S(2)CdIn3 trigonal pyramids, corners with four equivalent Se(1)CdIn3 trigonal pyramids, corners with five equivalent S(1)CdIn3 trigonal pyramids,  an edgeedge with one S(3)CdIn3 trigonal pyramid, and edges with two equivalent S(2)CdIn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdIn2SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.907
_cell_length_b   7.907
_cell_length_c   7.907
_cell_angle_alpha   120.234
_cell_angle_beta   119.759
_cell_angle_gamma   90.006
_symmetry_Int_Tables_number   1
_cell_volume   349.505
_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  0.616  0.116  0.500  1.0
  Cd  Cd1  1  0.877  0.877  0.000  1.0
  In  In2  1  0.253  0.504  0.750  1.0
  In  In3  1  0.754  0.504  0.250  1.0
  In  In4  1  0.250  0.506  0.256  1.0
  In  In5  1  0.250  0.994  0.744  1.0
  Se  Se6  1  0.492  0.259  0.234  1.0
  Se  Se7  1  0.025  0.259  0.766  1.0
  S  S8  1  0.490  0.261  0.771  1.0
  S  S9  1  0.490  0.718  0.229  1.0
  S  S10  1  0.010  0.741  0.269  1.0
  S  S11  1  0.472  0.741  0.731  1.0
  S  S12  1  0.011  0.740  0.729  1.0
  S  S13  1  0.011  0.282  0.271  1.0
[/CIF]
.