The crystal structure described by CuGaZnSe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with five equivalent Zn(1)Se4 tetrahedra, and corners with five equivalent Ga(1)Se4 tetrahedra. Zn(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Zn(1)Se4 tetrahedra, corners with five equivalent Cu(1)Se4 tetrahedra, and corners with five equivalent Ga(1)Se4 tetrahedra. Ga(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form GaSe4 tetrahedra that share corners with two equivalent Ga(1)Se4 tetrahedra, corners with five equivalent Cu(1)Se4 tetrahedra, and corners with five equivalent Zn(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cu(1), one Zn(1), and one Ga(1) atom to form SeZnGaCu2 tetrahedra that share corners with two equivalent Se(1)ZnGaCu2 tetrahedra, corners with five equivalent Se(2)Zn2GaCu tetrahedra, and corners with five equivalent Se(3)ZnGa2Cu tetrahedra. In the second Se site, Se(2) is bonded to one Cu(1), two equivalent Zn(1), and one Ga(1) atom to form SeZn2GaCu tetrahedra that share corners with two equivalent Se(2)Zn2GaCu tetrahedra, corners with five equivalent Se(3)ZnGa2Cu tetrahedra, and corners with five equivalent Se(1)ZnGaCu2 tetrahedra. In the third Se site, Se(3) is bonded to one Cu(1), one Zn(1), and two equivalent Ga(1) atoms to form SeZnGa2Cu tetrahedra that share corners with two equivalent Se(3)ZnGa2Cu tetrahedra, corners with five equivalent Se(2)Zn2GaCu tetrahedra, and corners with five equivalent Se(1)ZnGaCu2 tetrahedra. is represented by the CIF card [CIF]
data_ZnGaCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.951
_cell_length_b   6.951
_cell_length_c   5.693
_cell_angle_alpha   65.848
_cell_angle_beta   65.848
_cell_angle_gamma   33.568
_symmetry_Int_Tables_number   1
_cell_volume   137.506
_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
  Zn  Zn0  1  0.336  0.336  0.665  1.0
  Ga  Ga1  1  0.664  0.664  0.325  1.0
  Cu  Cu2  1  1.000  1.000  0.006  1.0
  Se  Se3  1  0.500  0.500  0.243  1.0
  Se  Se4  1  0.836  0.836  0.921  1.0
  Se  Se5  1  0.164  0.164  0.589  1.0
[/CIF]
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The crystal structure described by CuGaZnSe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with five equivalent Zn(1)Se4 tetrahedra, and corners with five equivalent Ga(1)Se4 tetrahedra. Zn(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Zn(1)Se4 tetrahedra, corners with five equivalent Cu(1)Se4 tetrahedra, and corners with five equivalent Ga(1)Se4 tetrahedra. Ga(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form GaSe4 tetrahedra that share corners with two equivalent Ga(1)Se4 tetrahedra, corners with five equivalent Cu(1)Se4 tetrahedra, and corners with five equivalent Zn(1)Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cu(1), one Zn(1), and one Ga(1) atom to form SeZnGaCu2 tetrahedra that share corners with two equivalent Se(1)ZnGaCu2 tetrahedra, corners with five equivalent Se(2)Zn2GaCu tetrahedra, and corners with five equivalent Se(3)ZnGa2Cu tetrahedra. In the second Se site, Se(2) is bonded to one Cu(1), two equivalent Zn(1), and one Ga(1) atom to form SeZn2GaCu tetrahedra that share corners with two equivalent Se(2)Zn2GaCu tetrahedra, corners with five equivalent Se(3)ZnGa2Cu tetrahedra, and corners with five equivalent Se(1)ZnGaCu2 tetrahedra. In the third Se site, Se(3) is bonded to one Cu(1), one Zn(1), and two equivalent Ga(1) atoms to form SeZnGa2Cu tetrahedra that share corners with two equivalent Se(3)ZnGa2Cu tetrahedra, corners with five equivalent Se(2)Zn2GaCu tetrahedra, and corners with five equivalent Se(1)ZnGaCu2 tetrahedra. is represented by the CIF card [CIF]
data_ZnGaCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.951
_cell_length_b   6.951
_cell_length_c   5.693
_cell_angle_alpha   65.848
_cell_angle_beta   65.848
_cell_angle_gamma   33.568
_symmetry_Int_Tables_number   1
_cell_volume   137.506
_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
  Zn  Zn0  1  0.336  0.336  0.665  1.0
  Ga  Ga1  1  0.664  0.664  0.325  1.0
  Cu  Cu2  1  1.000  1.000  0.006  1.0
  Se  Se3  1  0.500  0.500  0.243  1.0
  Se  Se4  1  0.836  0.836  0.921  1.0
  Se  Se5  1  0.164  0.164  0.589  1.0
[/CIF]
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