The crystal structure described by CuIn2Te3I crystallizes in the triclinic P1 space group. Cu(1) is bonded to one Te(1), one Te(2), one Te(3), and one I(1) atom to form CuTe3I tetrahedra that share corners with four equivalent In(1)Te3I tetrahedra and corners with four equivalent In(2)Te3I tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Te(1), one Te(2), one Te(3), and one I(1) atom to form InTe3I tetrahedra that share corners with four equivalent Cu(1)Te3I tetrahedra and corners with four equivalent In(2)Te3I tetrahedra. In the second In site, In(2) is bonded to one Te(1), one Te(2), one Te(3), and one I(1) atom to form InTe3I tetrahedra that share corners with four equivalent Cu(1)Te3I tetrahedra and corners with four equivalent In(1)Te3I tetrahedra. There are three 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(2) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. I(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. is represented by the CIF file [CIF]
data_In2CuTe3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.267
_cell_length_b   6.263
_cell_length_c   7.689
_cell_angle_alpha   66.039
_cell_angle_beta   66.064
_cell_angle_gamma   89.894
_symmetry_Int_Tables_number   1
_cell_volume   247.259
_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  0.254  0.723  0.527  1.0
  In  In1  1  0.981  0.995  0.983  1.0
  Cu  Cu2  1  0.519  0.529  0.989  1.0
  Te  Te3  1  0.831  0.381  0.744  1.0
  Te  Te4  1  0.412  0.894  0.748  1.0
  Te  Te5  1  0.624  0.583  0.261  1.0
  I  I6  1  0.128  0.146  0.248  1.0
[/CIF]
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The crystal structure described by CuIn2Te3I crystallizes in the triclinic P1 space group. Cu(1) is bonded to one Te(1), one Te(2), one Te(3), and one I(1) atom to form CuTe3I tetrahedra that share corners with four equivalent In(1)Te3I tetrahedra and corners with four equivalent In(2)Te3I tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Te(1), one Te(2), one Te(3), and one I(1) atom to form InTe3I tetrahedra that share corners with four equivalent Cu(1)Te3I tetrahedra and corners with four equivalent In(2)Te3I tetrahedra. In the second In site, In(2) is bonded to one Te(1), one Te(2), one Te(3), and one I(1) atom to form InTe3I tetrahedra that share corners with four equivalent Cu(1)Te3I tetrahedra and corners with four equivalent In(1)Te3I tetrahedra. There are three 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(2) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. I(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. is represented by the CIF file [CIF]
data_In2CuTe3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.267
_cell_length_b   6.263
_cell_length_c   7.689
_cell_angle_alpha   66.039
_cell_angle_beta   66.064
_cell_angle_gamma   89.894
_symmetry_Int_Tables_number   1
_cell_volume   247.259
_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  0.254  0.723  0.527  1.0
  In  In1  1  0.981  0.995  0.983  1.0
  Cu  Cu2  1  0.519  0.529  0.989  1.0
  Te  Te3  1  0.831  0.381  0.744  1.0
  Te  Te4  1  0.412  0.894  0.748  1.0
  Te  Te5  1  0.624  0.583  0.261  1.0
  I  I6  1  0.128  0.146  0.248  1.0
[/CIF]
.