The structure described by CuGaSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Cu(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CuSe6 octahedra that share corners with six equivalent Cu(1)Se6 octahedra, edges with four equivalent Cu(1)Se6 octahedra, and edges with eight equivalent Ga(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form GaSe6 octahedra that share corners with six equivalent Ga(1)Se6 octahedra, edges with four equivalent Ga(1)Se6 octahedra, and edges with eight equivalent Cu(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cu(1) and four equivalent Ga(1) atoms to form SeGa4Cu2 octahedra that share corners with six equivalent Se(1)Ga4Cu2 octahedra, edges with four equivalent Se(1)Ga4Cu2 octahedra, and edges with eight equivalent Se(2)Ga2Cu4 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Cu(1) and two equivalent Ga(1) atoms to form SeGa2Cu4 octahedra that share corners with six equivalent Se(2)Ga2Cu4 octahedra, edges with four equivalent Se(2)Ga2Cu4 octahedra, and edges with eight equivalent Se(1)Ga4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_GaCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.774
_cell_length_b   3.774
_cell_length_c   5.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   75.019
_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
  Ga  Ga0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by CuGaSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Cu(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CuSe6 octahedra that share corners with six equivalent Cu(1)Se6 octahedra, edges with four equivalent Cu(1)Se6 octahedra, and edges with eight equivalent Ga(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Ga(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form GaSe6 octahedra that share corners with six equivalent Ga(1)Se6 octahedra, edges with four equivalent Ga(1)Se6 octahedra, and edges with eight equivalent Cu(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cu(1) and four equivalent Ga(1) atoms to form SeGa4Cu2 octahedra that share corners with six equivalent Se(1)Ga4Cu2 octahedra, edges with four equivalent Se(1)Ga4Cu2 octahedra, and edges with eight equivalent Se(2)Ga2Cu4 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Cu(1) and two equivalent Ga(1) atoms to form SeGa2Cu4 octahedra that share corners with six equivalent Se(2)Ga2Cu4 octahedra, edges with four equivalent Se(2)Ga2Cu4 octahedra, and edges with eight equivalent Se(1)Ga4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_GaCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.774
_cell_length_b   3.774
_cell_length_c   5.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   75.019
_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
  Ga  Ga0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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