The compound described by CuIn5Te8 crystallizes in the monoclinic C2 space group. Cu(1) is bonded to two equivalent Te(1) and two equivalent Te(3) atoms to form CuTe4 tetrahedra that share corners with two equivalent In(1)Te4 tetrahedra, corners with two equivalent In(2)Te4 tetrahedra, and corners with four equivalent In(4)Te4 tetrahedra. There are four inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Te(1) and two equivalent Te(4) atoms to form InTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra, corners with two equivalent In(3)Te4 tetrahedra, and corners with four equivalent In(4)Te4 tetrahedra. In the second In site, In(2) is bonded to two equivalent Te(2) and two equivalent Te(3) atoms to form InTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra, corners with two equivalent In(3)Te4 tetrahedra, and corners with four equivalent In(4)Te4 tetrahedra. In the third In site, In(3) is bonded to two equivalent Te(2) and two equivalent Te(4) atoms to form corner-sharing InTe4 tetrahedra. In the fourth In site, In(4) is bonded to one Te(1), one Te(2), one Te(3), and one Te(4) atom to form InTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra, corners with two equivalent In(1)Te4 tetrahedra, corners with two equivalent In(2)Te4 tetrahedra, and corners with two equivalent In(3)Te4 tetrahedra. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(4) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one In(2), one In(3), and one In(4) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(2), and one In(4) atom. In the fourth Te site, Te(4) is bonded in a trigonal non-coplanar geometry to one In(1), one In(3), and one In(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_In5CuTe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.667
_cell_length_b   7.667
_cell_length_c   8.846
_cell_angle_alpha   90.035
_cell_angle_beta   90.035
_cell_angle_gamma   109.578
_symmetry_Int_Tables_number   1
_cell_volume   489.924
_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  0.510  0.490  0.000  1.0
  In  In1  1  0.991  0.009  0.500  1.0
  In  In2  1  0.500  0.500  0.500  1.0
  In  In3  1  0.511  0.011  0.242  1.0
  In  In4  1  0.989  0.489  0.758  1.0
  Cu  Cu5  1  1.000  0.000  0.000  1.0
  Te  Te6  1  0.894  0.642  0.019  1.0
  Te  Te7  1  0.385  0.111  0.524  1.0
  Te  Te8  1  0.358  0.106  0.981  1.0
  Te  Te9  1  0.889  0.615  0.476  1.0
  Te  Te10  1  0.850  0.103  0.767  1.0
  Te  Te11  1  0.341  0.616  0.248  1.0
  Te  Te12  1  0.897  0.150  0.233  1.0
  Te  Te13  1  0.384  0.659  0.752  1.0
[/CIF]
.
The compound described by CuIn5Te8 crystallizes in the monoclinic C2 space group. Cu(1) is bonded to two equivalent Te(1) and two equivalent Te(3) atoms to form CuTe4 tetrahedra that share corners with two equivalent In(1)Te4 tetrahedra, corners with two equivalent In(2)Te4 tetrahedra, and corners with four equivalent In(4)Te4 tetrahedra. There are four inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Te(1) and two equivalent Te(4) atoms to form InTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra, corners with two equivalent In(3)Te4 tetrahedra, and corners with four equivalent In(4)Te4 tetrahedra. In the second In site, In(2) is bonded to two equivalent Te(2) and two equivalent Te(3) atoms to form InTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra, corners with two equivalent In(3)Te4 tetrahedra, and corners with four equivalent In(4)Te4 tetrahedra. In the third In site, In(3) is bonded to two equivalent Te(2) and two equivalent Te(4) atoms to form corner-sharing InTe4 tetrahedra. In the fourth In site, In(4) is bonded to one Te(1), one Te(2), one Te(3), and one Te(4) atom to form InTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra, corners with two equivalent In(1)Te4 tetrahedra, corners with two equivalent In(2)Te4 tetrahedra, and corners with two equivalent In(3)Te4 tetrahedra. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(4) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one In(2), one In(3), and one In(4) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(2), and one In(4) atom. In the fourth Te site, Te(4) is bonded in a trigonal non-coplanar geometry to one In(1), one In(3), and one In(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_In5CuTe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.667
_cell_length_b   7.667
_cell_length_c   8.846
_cell_angle_alpha   90.035
_cell_angle_beta   90.035
_cell_angle_gamma   109.578
_symmetry_Int_Tables_number   1
_cell_volume   489.924
_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  0.510  0.490  0.000  1.0
  In  In1  1  0.991  0.009  0.500  1.0
  In  In2  1  0.500  0.500  0.500  1.0
  In  In3  1  0.511  0.011  0.242  1.0
  In  In4  1  0.989  0.489  0.758  1.0
  Cu  Cu5  1  1.000  0.000  0.000  1.0
  Te  Te6  1  0.894  0.642  0.019  1.0
  Te  Te7  1  0.385  0.111  0.524  1.0
  Te  Te8  1  0.358  0.106  0.981  1.0
  Te  Te9  1  0.889  0.615  0.476  1.0
  Te  Te10  1  0.850  0.103  0.767  1.0
  Te  Te11  1  0.341  0.616  0.248  1.0
  Te  Te12  1  0.897  0.150  0.233  1.0
  Te  Te13  1  0.384  0.659  0.752  1.0
[/CIF]
.