The compound described by CuIn2AsSe2 is Stannite-like structured and crystallizes in the tetragonal I-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. 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 and corners with eight equivalent In(1)As2Se2 tetrahedra. As(1) is bonded to four equivalent In(1) atoms to form AsIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra and corners with eight equivalent Se(1)In2Cu2 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 file [CIF]
data_In2CuAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.253
_cell_length_b   9.404
_cell_length_c   4.253
_cell_angle_alpha   103.068
_cell_angle_beta   90.000
_cell_angle_gamma   103.068
_symmetry_Int_Tables_number   1
_cell_volume   161.164
_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  0.661  0.322  0.661  1.0
  In  In1  1  0.339  0.678  0.339  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  As  As3  1  0.750  0.500  0.250  1.0
  Se  Se4  1  0.430  0.860  0.930  1.0
  Se  Se5  1  0.070  0.140  0.570  1.0
[/CIF]
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The compound described by CuIn2AsSe2 is Stannite-like structured and crystallizes in the tetragonal I-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. 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 and corners with eight equivalent In(1)As2Se2 tetrahedra. As(1) is bonded to four equivalent In(1) atoms to form AsIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra and corners with eight equivalent Se(1)In2Cu2 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 file [CIF]
data_In2CuAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.253
_cell_length_b   9.404
_cell_length_c   4.253
_cell_angle_alpha   103.068
_cell_angle_beta   90.000
_cell_angle_gamma   103.068
_symmetry_Int_Tables_number   1
_cell_volume   161.164
_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  0.661  0.322  0.661  1.0
  In  In1  1  0.339  0.678  0.339  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  As  As3  1  0.750  0.500  0.250  1.0
  Se  Se4  1  0.430  0.860  0.930  1.0
  Se  Se5  1  0.070  0.140  0.570  1.0
[/CIF]
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