The crystal structure described by CuInSSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra and corners with eight equivalent In(1)Se2S2 tetrahedra. In(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form InSe2S2 tetrahedra that share corners with four equivalent In(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent Se(1)In2Cu2 tetrahedra and corners with eight equivalent S(1)In2Cu2 tetrahedra. S(1) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form SIn2Cu2 tetrahedra that share corners with four equivalent S(1)In2Cu2 tetrahedra and corners with eight equivalent Se(1)In2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_InCuSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.016
_cell_length_b   7.016
_cell_length_c   7.016
_cell_angle_alpha   132.055
_cell_angle_beta   131.827
_cell_angle_gamma   70.322
_symmetry_Int_Tables_number   1
_cell_volume   187.233
_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  0.380  0.630  0.750  1.0
  In  In1  1  0.120  0.870  0.250  1.0
  Cu  Cu2  1  0.886  0.136  0.750  1.0
  Cu  Cu3  1  0.614  0.364  0.250  1.0
  Se  Se4  1  0.534  0.750  0.284  1.0
  Se  Se5  1  0.966  0.250  0.216  1.0
  S  S6  1  0.250  0.029  0.779  1.0
  S  S7  1  0.750  0.471  0.721  1.0
[/CIF]
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The crystal structure described by CuInSSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra and corners with eight equivalent In(1)Se2S2 tetrahedra. In(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form InSe2S2 tetrahedra that share corners with four equivalent In(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent Se(1)In2Cu2 tetrahedra and corners with eight equivalent S(1)In2Cu2 tetrahedra. S(1) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form SIn2Cu2 tetrahedra that share corners with four equivalent S(1)In2Cu2 tetrahedra and corners with eight equivalent Se(1)In2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_InCuSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.016
_cell_length_b   7.016
_cell_length_c   7.016
_cell_angle_alpha   132.055
_cell_angle_beta   131.827
_cell_angle_gamma   70.322
_symmetry_Int_Tables_number   1
_cell_volume   187.233
_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  0.380  0.630  0.750  1.0
  In  In1  1  0.120  0.870  0.250  1.0
  Cu  Cu2  1  0.886  0.136  0.750  1.0
  Cu  Cu3  1  0.614  0.364  0.250  1.0
  Se  Se4  1  0.534  0.750  0.284  1.0
  Se  Se5  1  0.966  0.250  0.216  1.0
  S  S6  1  0.250  0.029  0.779  1.0
  S  S7  1  0.750  0.471  0.721  1.0
[/CIF]
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