The structure described by CuInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Cu(1) is bonded to six Se(1,1,1,1) atoms to form CuSe6 octahedra that share corners with two equivalent In(1)Se6 octahedra, corners with four equivalent Cu(1)Se6 octahedra, edges with four equivalent Cu(1)Se6 octahedra, and edges with eight equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In(1) is bonded to six Se(1,1,1) atoms to form InSe6 octahedra that share corners with two equivalent Cu(1)Se6 octahedra, corners with four equivalent In(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with eight equivalent Cu(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_InCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.717
_cell_length_b   6.717
_cell_length_c   6.717
_cell_angle_alpha   131.128
_cell_angle_beta   131.128
_cell_angle_gamma   71.610
_symmetry_Int_Tables_number   1
_cell_volume   168.274
_cell_formula_units_Z   2
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  0.000  0.000  1.0
  In  In1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.011  0.511  0.500  1.0
  Se  Se5  1  0.739  0.739  0.000  1.0
  Se  Se6  1  0.489  0.989  0.500  1.0
  Se  Se7  1  0.261  0.261  0.000  1.0
[/CIF]
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The structure described by CuInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Cu(1) is bonded to six Se(1,1,1,1) atoms to form CuSe6 octahedra that share corners with two equivalent In(1)Se6 octahedra, corners with four equivalent Cu(1)Se6 octahedra, edges with four equivalent Cu(1)Se6 octahedra, and edges with eight equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In(1) is bonded to six Se(1,1,1) atoms to form InSe6 octahedra that share corners with two equivalent Cu(1)Se6 octahedra, corners with four equivalent In(1)Se6 octahedra, edges with four equivalent In(1)Se6 octahedra, and edges with eight equivalent Cu(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth Se site, Se(1) is bonded to three equivalent Cu(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_InCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.717
_cell_length_b   6.717
_cell_length_c   6.717
_cell_angle_alpha   131.128
_cell_angle_beta   131.128
_cell_angle_gamma   71.610
_symmetry_Int_Tables_number   1
_cell_volume   168.274
_cell_formula_units_Z   2
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  0.000  0.000  1.0
  In  In1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.011  0.511  0.500  1.0
  Se  Se5  1  0.739  0.739  0.000  1.0
  Se  Se6  1  0.489  0.989  0.500  1.0
  Se  Se7  1  0.261  0.261  0.000  1.0
[/CIF]
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