The material structure described by CuInSe2 is Theoretical Carbon Structure-derived structured and crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent In(1)Se4 tetrahedra. In(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent In(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1) and three equivalent In(1) atoms to form SeIn3Cu tetrahedra that share corners with six equivalent Se(1)In3Cu tetrahedra and corners with six equivalent Se(2)InCu3 tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Cu(1) and one In(1) atom to form SeInCu3 tetrahedra that share corners with six equivalent Se(1)In3Cu tetrahedra and corners with six equivalent Se(2)InCu3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_InCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.140
_cell_length_b   4.149
_cell_length_c   6.823
_cell_angle_alpha   90.000
_cell_angle_beta   90.211
_cell_angle_gamma   59.931
_symmetry_Int_Tables_number   1
_cell_volume   101.433
_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  0.335  0.332  0.639  1.0
  Cu  Cu1  1  0.666  0.667  0.080  1.0
  Se  Se2  1  0.666  0.667  0.456  1.0
  Se  Se3  1  0.333  0.333  0.014  1.0
[/CIF]
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The material structure described by CuInSe2 is Theoretical Carbon Structure-derived structured and crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent In(1)Se4 tetrahedra. In(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with six equivalent Cu(1)Se4 tetrahedra and corners with six equivalent In(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1) and three equivalent In(1) atoms to form SeIn3Cu tetrahedra that share corners with six equivalent Se(1)In3Cu tetrahedra and corners with six equivalent Se(2)InCu3 tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Cu(1) and one In(1) atom to form SeInCu3 tetrahedra that share corners with six equivalent Se(1)In3Cu tetrahedra and corners with six equivalent Se(2)InCu3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_InCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.140
_cell_length_b   4.149
_cell_length_c   6.823
_cell_angle_alpha   90.000
_cell_angle_beta   90.211
_cell_angle_gamma   59.931
_symmetry_Int_Tables_number   1
_cell_volume   101.433
_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  0.335  0.332  0.639  1.0
  Cu  Cu1  1  0.666  0.667  0.080  1.0
  Se  Se2  1  0.666  0.667  0.456  1.0
  Se  Se3  1  0.333  0.333  0.014  1.0
[/CIF]
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