The structure described by CuIn5Se8 crystallizes in the tetragonal P-42m space group. Cu(1) is bonded to four equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with eight equivalent In(1)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(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Se(1) atoms to form corner-sharing InSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_In5CuSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.825
_cell_length_b   5.825
_cell_length_c   11.638
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.834
_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  0.000  0.500  0.262  1.0
  In  In1  1  0.500  0.000  0.738  1.0
  In  In2  1  0.000  0.500  0.738  1.0
  In  In3  1  0.500  0.000  0.262  1.0
  In  In4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Se  Se6  1  0.270  0.270  0.117  1.0
  Se  Se7  1  0.730  0.730  0.117  1.0
  Se  Se8  1  0.270  0.730  0.883  1.0
  Se  Se9  1  0.730  0.270  0.883  1.0
  Se  Se10  1  0.245  0.245  0.606  1.0
  Se  Se11  1  0.755  0.755  0.606  1.0
  Se  Se12  1  0.245  0.755  0.394  1.0
  Se  Se13  1  0.755  0.245  0.394  1.0
[/CIF]
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The structure described by CuIn5Se8 crystallizes in the tetragonal P-42m space group. Cu(1) is bonded to four equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with eight equivalent In(1)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(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Se(1) atoms to form corner-sharing InSe4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(2) and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_In5CuSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.825
_cell_length_b   5.825
_cell_length_c   11.638
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.834
_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  0.000  0.500  0.262  1.0
  In  In1  1  0.500  0.000  0.738  1.0
  In  In2  1  0.000  0.500  0.738  1.0
  In  In3  1  0.500  0.000  0.262  1.0
  In  In4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Se  Se6  1  0.270  0.270  0.117  1.0
  Se  Se7  1  0.730  0.730  0.117  1.0
  Se  Se8  1  0.270  0.730  0.883  1.0
  Se  Se9  1  0.730  0.270  0.883  1.0
  Se  Se10  1  0.245  0.245  0.606  1.0
  Se  Se11  1  0.755  0.755  0.606  1.0
  Se  Se12  1  0.245  0.755  0.394  1.0
  Se  Se13  1  0.755  0.245  0.394  1.0
[/CIF]
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