The crystal structure described by CuZn2GaSe4 is Stannite-like structured and crystallizes in the trigonal R3m space group. Cu(1) is bonded to one Se(1) and three equivalent Se(4) atoms to form CuSe4 tetrahedra that share corners with three equivalent Zn(2)Se4 tetrahedra, corners with three equivalent Ga(1)Se4 tetrahedra, and corners with six equivalent Cu(1)Se4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Se(3) and three equivalent Se(2) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Zn(2)Se4 tetrahedra, corners with three equivalent Ga(1)Se4 tetrahedra, and corners with six equivalent Zn(1)Se4 tetrahedra. In the second Zn site, Zn(2) is bonded to one Se(4) and three equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent Zn(1)Se4 tetrahedra, and corners with six equivalent Zn(2)Se4 tetrahedra. Ga(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent Zn(1)Se4 tetrahedra, and corners with six equivalent Ga(1)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1) and three equivalent Ga(1) atoms to form SeGa3Cu tetrahedra that share corners with three equivalent Se(2)Zn3Ga tetrahedra, corners with three equivalent Se(4)ZnCu3 tetrahedra, and corners with six equivalent Se(1)Ga3Cu tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Zn(1) and one Ga(1) atom to form SeZn3Ga tetrahedra that share corners with three equivalent Se(1)Ga3Cu tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(2)Zn3Ga tetrahedra. In the third Se site, Se(3) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(2)Zn3Ga tetrahedra, corners with three equivalent Se(4)ZnCu3 tetrahedra, and corners with six equivalent Se(3)Zn4 tetrahedra. In the fourth Se site, Se(4) is bonded to three equivalent Cu(1) and one Zn(2) atom to form SeZnCu3 tetrahedra that share corners with three equivalent Se(1)Ga3Cu tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(4)ZnCu3 tetrahedra. is represented by the CIF card [CIF]
data_Zn2GaCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.385
_cell_length_b   13.385
_cell_length_c   13.385
_cell_angle_alpha   17.526
_cell_angle_beta   17.526
_cell_angle_gamma   17.526
_symmetry_Int_Tables_number   1
_cell_volume   189.820
_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  0.498  0.498  0.498  1.0
  Zn  Zn1  1  0.747  0.747  0.747  1.0
  Ga  Ga2  1  0.250  0.250  0.250  1.0
  Cu  Cu3  1  0.005  0.005  0.005  1.0
  Se  Se4  1  0.940  0.940  0.940  1.0
  Se  Se5  1  0.187  0.187  0.187  1.0
  Se  Se6  1  0.437  0.437  0.437  1.0
  Se  Se7  1  0.685  0.685  0.685  1.0
[/CIF]
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The crystal structure described by CuZn2GaSe4 is Stannite-like structured and crystallizes in the trigonal R3m space group. Cu(1) is bonded to one Se(1) and three equivalent Se(4) atoms to form CuSe4 tetrahedra that share corners with three equivalent Zn(2)Se4 tetrahedra, corners with three equivalent Ga(1)Se4 tetrahedra, and corners with six equivalent Cu(1)Se4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Se(3) and three equivalent Se(2) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Zn(2)Se4 tetrahedra, corners with three equivalent Ga(1)Se4 tetrahedra, and corners with six equivalent Zn(1)Se4 tetrahedra. In the second Zn site, Zn(2) is bonded to one Se(4) and three equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent Zn(1)Se4 tetrahedra, and corners with six equivalent Zn(2)Se4 tetrahedra. Ga(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with three equivalent Cu(1)Se4 tetrahedra, corners with three equivalent Zn(1)Se4 tetrahedra, and corners with six equivalent Ga(1)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cu(1) and three equivalent Ga(1) atoms to form SeGa3Cu tetrahedra that share corners with three equivalent Se(2)Zn3Ga tetrahedra, corners with three equivalent Se(4)ZnCu3 tetrahedra, and corners with six equivalent Se(1)Ga3Cu tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Zn(1) and one Ga(1) atom to form SeZn3Ga tetrahedra that share corners with three equivalent Se(1)Ga3Cu tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(2)Zn3Ga tetrahedra. In the third Se site, Se(3) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(2)Zn3Ga tetrahedra, corners with three equivalent Se(4)ZnCu3 tetrahedra, and corners with six equivalent Se(3)Zn4 tetrahedra. In the fourth Se site, Se(4) is bonded to three equivalent Cu(1) and one Zn(2) atom to form SeZnCu3 tetrahedra that share corners with three equivalent Se(1)Ga3Cu tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(4)ZnCu3 tetrahedra. is represented by the CIF card [CIF]
data_Zn2GaCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.385
_cell_length_b   13.385
_cell_length_c   13.385
_cell_angle_alpha   17.526
_cell_angle_beta   17.526
_cell_angle_gamma   17.526
_symmetry_Int_Tables_number   1
_cell_volume   189.820
_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  0.498  0.498  0.498  1.0
  Zn  Zn1  1  0.747  0.747  0.747  1.0
  Ga  Ga2  1  0.250  0.250  0.250  1.0
  Cu  Cu3  1  0.005  0.005  0.005  1.0
  Se  Se4  1  0.940  0.940  0.940  1.0
  Se  Se5  1  0.187  0.187  0.187  1.0
  Se  Se6  1  0.437  0.437  0.437  1.0
  Se  Se7  1  0.685  0.685  0.685  1.0
[/CIF]
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