The material structure described by Cd3(InSe3)2 crystallizes in the trigonal R3 space group. Cd(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form CdSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with six equivalent Cd(1)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(4) and three equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with three equivalent In(2)Se4 tetrahedra and corners with six equivalent Cd(1)Se4 tetrahedra. In the second In site, In(2) is bonded to one Se(2) and three equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with three equivalent In(1)Se4 tetrahedra and corners with six equivalent Cd(1)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cd(1), one In(1), and one In(2) atom. In the second Se site, Se(2) is bonded to three equivalent Cd(1) and one In(2) atom to form corner-sharing SeCd3In tetrahedra. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to three equivalent Cd(1) atoms. In the fourth Se site, Se(4) is bonded to three equivalent Cd(1) and one In(1) atom to form corner-sharing SeCd3In tetrahedra. is represented by the CIF card [CIF]
data_Cd3(InSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.187
_cell_length_b   8.187
_cell_length_c   8.187
_cell_angle_alpha   54.398
_cell_angle_beta   54.398
_cell_angle_gamma   54.398
_symmetry_Int_Tables_number   1
_cell_volume   337.374
_cell_formula_units_Z   1
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  0.161  0.480  0.857  1.0
  Cd  Cd1  1  0.480  0.857  0.161  1.0
  Cd  Cd2  1  0.857  0.161  0.480  1.0
  In  In3  1  0.666  0.666  0.666  1.0
  In  In4  1  0.003  0.003  0.003  1.0
  Se  Se5  1  0.048  0.372  0.692  1.0
  Se  Se6  1  0.372  0.692  0.048  1.0
  Se  Se7  1  0.692  0.048  0.372  1.0
  Se  Se8  1  0.875  0.875  0.875  1.0
  Se  Se9  1  0.221  0.221  0.221  1.0
  Se  Se10  1  0.539  0.539  0.539  1.0
[/CIF]
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The material structure described by Cd3(InSe3)2 crystallizes in the trigonal R3 space group. Cd(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form CdSe4 tetrahedra that share corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with six equivalent Cd(1)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Se(4) and three equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with three equivalent In(2)Se4 tetrahedra and corners with six equivalent Cd(1)Se4 tetrahedra. In the second In site, In(2) is bonded to one Se(2) and three equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with three equivalent In(1)Se4 tetrahedra and corners with six equivalent Cd(1)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cd(1), one In(1), and one In(2) atom. In the second Se site, Se(2) is bonded to three equivalent Cd(1) and one In(2) atom to form corner-sharing SeCd3In tetrahedra. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to three equivalent Cd(1) atoms. In the fourth Se site, Se(4) is bonded to three equivalent Cd(1) and one In(1) atom to form corner-sharing SeCd3In tetrahedra. is represented by the CIF card [CIF]
data_Cd3(InSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.187
_cell_length_b   8.187
_cell_length_c   8.187
_cell_angle_alpha   54.398
_cell_angle_beta   54.398
_cell_angle_gamma   54.398
_symmetry_Int_Tables_number   1
_cell_volume   337.374
_cell_formula_units_Z   1
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  0.161  0.480  0.857  1.0
  Cd  Cd1  1  0.480  0.857  0.161  1.0
  Cd  Cd2  1  0.857  0.161  0.480  1.0
  In  In3  1  0.666  0.666  0.666  1.0
  In  In4  1  0.003  0.003  0.003  1.0
  Se  Se5  1  0.048  0.372  0.692  1.0
  Se  Se6  1  0.372  0.692  0.048  1.0
  Se  Se7  1  0.692  0.048  0.372  1.0
  Se  Se8  1  0.875  0.875  0.875  1.0
  Se  Se9  1  0.221  0.221  0.221  1.0
  Se  Se10  1  0.539  0.539  0.539  1.0
[/CIF]
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