The crystal structure described by CuInS2 crystallizes in the trigonal R3m space group. Cu(1) is bonded to one In(1), one S(1), and three equivalent S(2) atoms to form distorted CuInS4 tetrahedra that share corners with three equivalent S(1)In3Cu tetrahedra and corners with six equivalent Cu(1)InS4 tetrahedra. In(1) is bonded in a 7-coordinate geometry to one Cu(1), three equivalent S(1), and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1) and three equivalent In(1) atoms to form distorted SIn3Cu tetrahedra that share corners with three equivalent Cu(1)InS4 tetrahedra and corners with six equivalent S(1)In3Cu tetrahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent In(1) atoms. is represented by the CIF card [CIF]
data_InCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   6.552
_cell_length_c   6.552
_cell_angle_alpha   34.447
_cell_angle_beta   34.447
_cell_angle_gamma   34.447
_symmetry_Int_Tables_number   1
_cell_volume   80.269
_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  0.996  0.996  0.996  1.0
  Cu  Cu1  1  0.136  0.136  0.136  1.0
  S  S2  1  0.261  0.261  0.261  1.0
  S  S3  1  0.760  0.760  0.760  1.0
[/CIF]
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The crystal structure described by CuInS2 crystallizes in the trigonal R3m space group. Cu(1) is bonded to one In(1), one S(1), and three equivalent S(2) atoms to form distorted CuInS4 tetrahedra that share corners with three equivalent S(1)In3Cu tetrahedra and corners with six equivalent Cu(1)InS4 tetrahedra. In(1) is bonded in a 7-coordinate geometry to one Cu(1), three equivalent S(1), and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1) and three equivalent In(1) atoms to form distorted SIn3Cu tetrahedra that share corners with three equivalent Cu(1)InS4 tetrahedra and corners with six equivalent S(1)In3Cu tetrahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent In(1) atoms. is represented by the CIF card [CIF]
data_InCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   6.552
_cell_length_c   6.552
_cell_angle_alpha   34.447
_cell_angle_beta   34.447
_cell_angle_gamma   34.447
_symmetry_Int_Tables_number   1
_cell_volume   80.269
_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  0.996  0.996  0.996  1.0
  Cu  Cu1  1  0.136  0.136  0.136  1.0
  S  S2  1  0.261  0.261  0.261  1.0
  S  S3  1  0.760  0.760  0.760  1.0
[/CIF]
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