The compound described by CuIn3Se5 crystallizes in the triclinic P1 space group. Cu(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form CuSe4 tetrahedra that share corners with three equivalent In(1)Se4 tetrahedra, corners with three equivalent In(2)Se4 tetrahedra, and corners with three equivalent In(3)Se4 tetrahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to one Se(2), one Se(3), one Se(4), and one Se(5) atom to form InSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent In(2)Se4 tetrahedra, and corners with three equivalent In(3)Se4 tetrahedra. In the second In site, In(2) is bonded to one Se(1), one Se(3), one Se(4), and one Se(5) atom to form InSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(3)Se4 tetrahedra. In the third In site, In(3) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form InSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(2), and one In(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(3) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the fourth Se site, Se(4) is bonded in a tetrahedral geometry to one Cu(1), one In(1), one In(2), and one In(3) atom. In the fifth Se site, Se(5) is bonded in a trigonal non-coplanar geometry to one In(1), one In(2), and one In(3) atom. is represented by the CIF card [CIF]
data_In3CuSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.792
_cell_length_b   7.120
_cell_length_c   7.140
_cell_angle_alpha   80.226
_cell_angle_beta   66.155
_cell_angle_gamma   66.216
_symmetry_Int_Tables_number   1
_cell_volume   246.455
_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  0.808  0.814  0.587  1.0
  In  In1  1  0.624  0.595  0.202  1.0
  In  In2  1  0.400  0.381  0.807  1.0
  Cu  Cu3  1  0.972  0.013  0.004  1.0
  Se  Se4  1  0.059  0.269  0.120  1.0
  Se  Se5  1  0.887  0.106  0.692  1.0
  Se  Se6  1  0.629  0.928  0.292  1.0
  Se  Se7  1  0.423  0.718  0.905  1.0
  Se  Se8  1  0.247  0.475  0.490  1.0
[/CIF]
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The compound described by CuIn3Se5 crystallizes in the triclinic P1 space group. Cu(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form CuSe4 tetrahedra that share corners with three equivalent In(1)Se4 tetrahedra, corners with three equivalent In(2)Se4 tetrahedra, and corners with three equivalent In(3)Se4 tetrahedra. There are three inequivalent In sites. In the first In site, In(1) is bonded to one Se(2), one Se(3), one Se(4), and one Se(5) atom to form InSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent In(2)Se4 tetrahedra, and corners with three equivalent In(3)Se4 tetrahedra. In the second In site, In(2) is bonded to one Se(1), one Se(3), one Se(4), and one Se(5) atom to form InSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(3)Se4 tetrahedra. In the third In site, In(3) is bonded to one Se(1), one Se(2), one Se(4), and one Se(5) atom to form InSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, and corners with three equivalent In(2)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(2), and one In(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(3) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one In(1), and one In(2) atom. In the fourth Se site, Se(4) is bonded in a tetrahedral geometry to one Cu(1), one In(1), one In(2), and one In(3) atom. In the fifth Se site, Se(5) is bonded in a trigonal non-coplanar geometry to one In(1), one In(2), and one In(3) atom. is represented by the CIF card [CIF]
data_In3CuSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.792
_cell_length_b   7.120
_cell_length_c   7.140
_cell_angle_alpha   80.226
_cell_angle_beta   66.155
_cell_angle_gamma   66.216
_symmetry_Int_Tables_number   1
_cell_volume   246.455
_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  0.808  0.814  0.587  1.0
  In  In1  1  0.624  0.595  0.202  1.0
  In  In2  1  0.400  0.381  0.807  1.0
  Cu  Cu3  1  0.972  0.013  0.004  1.0
  Se  Se4  1  0.059  0.269  0.120  1.0
  Se  Se5  1  0.887  0.106  0.692  1.0
  Se  Se6  1  0.629  0.928  0.292  1.0
  Se  Se7  1  0.423  0.718  0.905  1.0
  Se  Se8  1  0.247  0.475  0.490  1.0
[/CIF]
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