The compound described by CuIn3(AsSe)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent In(1)As2Se2 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent As(1) and two equivalent Se(1) atoms to form InAs2Se2 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)As2Se2 tetrahedra, and corners with four equivalent In(2)As4 tetrahedra. In the second In site, In(2) is bonded to four equivalent As(1) atoms to form InAs4 tetrahedra that share corners with four equivalent In(2)As4 tetrahedra and corners with eight equivalent In(1)As2Se2 tetrahedra. As(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form AsIn4 tetrahedra that share corners with four equivalent Se(1)In2Cu2 tetrahedra and corners with eight equivalent As(1)In4 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 As(1)In4 tetrahedra and corners with eight equivalent Se(1)In2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_In3Cu(AsSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.281
_cell_length_b   4.281
_cell_length_c   11.894
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.016
_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  0.500  0.500  0.761  1.0
  In  In1  1  0.000  0.000  0.500  1.0
  In  In2  1  0.500  0.500  0.239  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.000  0.500  0.630  1.0
  As  As5  1  0.500  0.000  0.370  1.0
  Se  Se6  1  0.000  0.500  0.103  1.0
  Se  Se7  1  0.500  0.000  0.897  1.0
[/CIF]
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The compound described by CuIn3(AsSe)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent In(1)As2Se2 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent As(1) and two equivalent Se(1) atoms to form InAs2Se2 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)As2Se2 tetrahedra, and corners with four equivalent In(2)As4 tetrahedra. In the second In site, In(2) is bonded to four equivalent As(1) atoms to form InAs4 tetrahedra that share corners with four equivalent In(2)As4 tetrahedra and corners with eight equivalent In(1)As2Se2 tetrahedra. As(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form AsIn4 tetrahedra that share corners with four equivalent Se(1)In2Cu2 tetrahedra and corners with eight equivalent As(1)In4 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 As(1)In4 tetrahedra and corners with eight equivalent Se(1)In2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_In3Cu(AsSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.281
_cell_length_b   4.281
_cell_length_c   11.894
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.016
_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  0.500  0.500  0.761  1.0
  In  In1  1  0.000  0.000  0.500  1.0
  In  In2  1  0.500  0.500  0.239  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.000  0.500  0.630  1.0
  As  As5  1  0.500  0.000  0.370  1.0
  Se  Se6  1  0.000  0.500  0.103  1.0
  Se  Se7  1  0.500  0.000  0.897  1.0
[/CIF]
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