The crystal structure described by Cu3In3SiSe8 crystallizes in the tetragonal P-4 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form InSe4 tetrahedra that share corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, and corners with four equivalent Cu(1)Se4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Se(2) atoms to form InSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. Si(1) is bonded to four equivalent Se(1) atoms to form SiSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent In(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one Si(1) atom. In the second Se site, Se(2) is bonded to one Cu(1), one Cu(2), one In(1), and one In(2) atom to form corner-sharing SeIn2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_In3Cu3SiSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.882
_cell_length_c   11.085
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.554
_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
  In  In0  1  0.500  0.000  0.266  1.0
  In  In1  1  0.000  0.500  0.734  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.264  1.0
  Cu  Cu4  1  0.500  0.000  0.736  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.000  0.000  0.500  1.0
  Se  Se7  1  0.773  0.260  0.398  1.0
  Se  Se8  1  0.251  0.778  0.867  1.0
  Se  Se9  1  0.227  0.740  0.398  1.0
  Se  Se10  1  0.749  0.222  0.867  1.0
  Se  Se11  1  0.222  0.251  0.133  1.0
  Se  Se12  1  0.740  0.773  0.602  1.0
  Se  Se13  1  0.778  0.749  0.133  1.0
  Se  Se14  1  0.260  0.227  0.602  1.0
[/CIF]
.
The crystal structure described by Cu3In3SiSe8 crystallizes in the tetragonal P-4 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form InSe4 tetrahedra that share corners with two equivalent Cu(2)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, corners with two equivalent Si(1)Se4 tetrahedra, and corners with four equivalent Cu(1)Se4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Se(2) atoms to form InSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. Si(1) is bonded to four equivalent Se(1) atoms to form SiSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent In(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one Si(1) atom. In the second Se site, Se(2) is bonded to one Cu(1), one Cu(2), one In(1), and one In(2) atom to form corner-sharing SeIn2Cu2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_In3Cu3SiSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.882
_cell_length_c   11.085
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.554
_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
  In  In0  1  0.500  0.000  0.266  1.0
  In  In1  1  0.000  0.500  0.734  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.264  1.0
  Cu  Cu4  1  0.500  0.000  0.736  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.000  0.000  0.500  1.0
  Se  Se7  1  0.773  0.260  0.398  1.0
  Se  Se8  1  0.251  0.778  0.867  1.0
  Se  Se9  1  0.227  0.740  0.398  1.0
  Se  Se10  1  0.749  0.222  0.867  1.0
  Se  Se11  1  0.222  0.251  0.133  1.0
  Se  Se12  1  0.740  0.773  0.602  1.0
  Se  Se13  1  0.778  0.749  0.133  1.0
  Se  Se14  1  0.260  0.227  0.602  1.0
[/CIF]
.