The crystal structure described by CuInTeSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Cu(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent Cu(1)Te2Se2 tetrahedra and corners with eight equivalent In(1)Te2Se2 tetrahedra. In(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form InTe2Se2 tetrahedra that share corners with four equivalent In(1)Te2Se2 tetrahedra and corners with eight equivalent Cu(1)Te2Se2 tetrahedra. Te(1) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form TeIn2Cu2 tetrahedra that share corners with four equivalent Te(1)In2Cu2 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 Se(1)In2Cu2 tetrahedra and corners with eight equivalent Te(1)In2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_InCuTeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.475
_cell_length_b   7.475
_cell_length_c   7.475
_cell_angle_alpha   131.969
_cell_angle_beta   131.707
_cell_angle_gamma   70.486
_symmetry_Int_Tables_number   1
_cell_volume   227.197
_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  0.383  0.133  0.250  1.0
  In  In1  1  0.117  0.367  0.750  1.0
  Cu  Cu2  1  0.884  0.634  0.250  1.0
  Cu  Cu3  1  0.616  0.866  0.750  1.0
  Te  Te4  1  0.536  0.250  0.786  1.0
  Te  Te5  1  0.964  0.750  0.714  1.0
  Se  Se6  1  0.250  0.530  0.280  1.0
  Se  Se7  1  0.750  0.970  0.220  1.0
[/CIF]
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The crystal structure described by CuInTeSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Cu(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent Cu(1)Te2Se2 tetrahedra and corners with eight equivalent In(1)Te2Se2 tetrahedra. In(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form InTe2Se2 tetrahedra that share corners with four equivalent In(1)Te2Se2 tetrahedra and corners with eight equivalent Cu(1)Te2Se2 tetrahedra. Te(1) is bonded to two equivalent Cu(1) and two equivalent In(1) atoms to form TeIn2Cu2 tetrahedra that share corners with four equivalent Te(1)In2Cu2 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 Se(1)In2Cu2 tetrahedra and corners with eight equivalent Te(1)In2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_InCuTeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.475
_cell_length_b   7.475
_cell_length_c   7.475
_cell_angle_alpha   131.969
_cell_angle_beta   131.707
_cell_angle_gamma   70.486
_symmetry_Int_Tables_number   1
_cell_volume   227.197
_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  0.383  0.133  0.250  1.0
  In  In1  1  0.117  0.367  0.750  1.0
  Cu  Cu2  1  0.884  0.634  0.250  1.0
  Cu  Cu3  1  0.616  0.866  0.750  1.0
  Te  Te4  1  0.536  0.250  0.786  1.0
  Te  Te5  1  0.964  0.750  0.714  1.0
  Se  Se6  1  0.250  0.530  0.280  1.0
  Se  Se7  1  0.750  0.970  0.220  1.0
[/CIF]
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