The material structure described by CdGa4As4Se is Stannite-like structured and crystallizes in the trigonal R3m space group. Cd(1) is bonded to one As(1) and three equivalent Se(1) atoms to form CdAsSe3 tetrahedra that share corners with three equivalent Ga(4)As3Se tetrahedra, corners with three equivalent Ga(1)As4 tetrahedra, and corners with six equivalent Cd(1)AsSe3 tetrahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one As(2) and three equivalent As(1) atoms to form GaAs4 tetrahedra that share corners with three equivalent Cd(1)AsSe3 tetrahedra, corners with three equivalent Ga(2)As4 tetrahedra, and corners with six equivalent Ga(1)As4 tetrahedra. In the second Ga site, Ga(2) is bonded to one As(3) and three equivalent As(2) atoms to form corner-sharing GaAs4 tetrahedra. In the third Ga site, Ga(3) is bonded to one As(4) and three equivalent As(3) atoms to form GaAs4 tetrahedra that share corners with three equivalent Ga(4)As3Se tetrahedra, corners with three equivalent Ga(2)As4 tetrahedra, and corners with six equivalent Ga(3)As4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to three equivalent As(4) and one Se(1) atom to form GaAs3Se tetrahedra that share corners with three equivalent Cd(1)AsSe3 tetrahedra, corners with three equivalent Ga(3)As4 tetrahedra, and corners with six equivalent Ga(4)As3Se tetrahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded to one Cd(1) and three equivalent Ga(1) atoms to form AsCdGa3 tetrahedra that share corners with three equivalent As(2)Ga4 tetrahedra, corners with three equivalent Se(1)Cd3Ga tetrahedra, and corners with six equivalent As(1)CdGa3 tetrahedra. In the second As site, As(2) is bonded to one Ga(1) and three equivalent Ga(2) atoms to form AsGa4 tetrahedra that share corners with three equivalent As(1)CdGa3 tetrahedra, corners with three equivalent As(3)Ga4 tetrahedra, and corners with six equivalent As(2)Ga4 tetrahedra. In the third As site, As(3) is bonded to one Ga(2) and three equivalent Ga(3) atoms to form corner-sharing AsGa4 tetrahedra. In the fourth As site, As(4) is bonded to one Ga(3) and three equivalent Ga(4) atoms to form AsGa4 tetrahedra that share corners with three equivalent As(3)Ga4 tetrahedra, corners with three equivalent Se(1)Cd3Ga tetrahedra, and corners with six equivalent As(4)Ga4 tetrahedra. Se(1) is bonded to three equivalent Cd(1) and one Ga(4) atom to form SeCd3Ga tetrahedra that share corners with three equivalent As(1)CdGa3 tetrahedra, corners with three equivalent As(4)Ga4 tetrahedra, and corners with six equivalent Se(1)Cd3Ga tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdGa4As4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.113
_cell_length_b   4.113
_cell_length_c   17.146
_cell_angle_alpha   83.112
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   248.761
_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
  Cd  Cd0  1  0.998  0.996  0.007  1.0
  Ga  Ga1  1  0.598  0.195  0.207  1.0
  Ga  Ga2  1  0.199  0.399  0.402  1.0
  Ga  Ga3  1  0.801  0.602  0.597  1.0
  Ga  Ga4  1  0.403  0.806  0.791  1.0
  As  As5  1  0.946  0.893  0.161  1.0
  As  As6  1  0.548  0.097  0.355  1.0
  As  As7  1  0.150  0.300  0.550  1.0
  As  As8  1  0.752  0.503  0.745  1.0
  Se  Se9  1  0.355  0.709  0.936  1.0
[/CIF]
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The material structure described by CdGa4As4Se is Stannite-like structured and crystallizes in the trigonal R3m space group. Cd(1) is bonded to one As(1) and three equivalent Se(1) atoms to form CdAsSe3 tetrahedra that share corners with three equivalent Ga(4)As3Se tetrahedra, corners with three equivalent Ga(1)As4 tetrahedra, and corners with six equivalent Cd(1)AsSe3 tetrahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one As(2) and three equivalent As(1) atoms to form GaAs4 tetrahedra that share corners with three equivalent Cd(1)AsSe3 tetrahedra, corners with three equivalent Ga(2)As4 tetrahedra, and corners with six equivalent Ga(1)As4 tetrahedra. In the second Ga site, Ga(2) is bonded to one As(3) and three equivalent As(2) atoms to form corner-sharing GaAs4 tetrahedra. In the third Ga site, Ga(3) is bonded to one As(4) and three equivalent As(3) atoms to form GaAs4 tetrahedra that share corners with three equivalent Ga(4)As3Se tetrahedra, corners with three equivalent Ga(2)As4 tetrahedra, and corners with six equivalent Ga(3)As4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to three equivalent As(4) and one Se(1) atom to form GaAs3Se tetrahedra that share corners with three equivalent Cd(1)AsSe3 tetrahedra, corners with three equivalent Ga(3)As4 tetrahedra, and corners with six equivalent Ga(4)As3Se tetrahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded to one Cd(1) and three equivalent Ga(1) atoms to form AsCdGa3 tetrahedra that share corners with three equivalent As(2)Ga4 tetrahedra, corners with three equivalent Se(1)Cd3Ga tetrahedra, and corners with six equivalent As(1)CdGa3 tetrahedra. In the second As site, As(2) is bonded to one Ga(1) and three equivalent Ga(2) atoms to form AsGa4 tetrahedra that share corners with three equivalent As(1)CdGa3 tetrahedra, corners with three equivalent As(3)Ga4 tetrahedra, and corners with six equivalent As(2)Ga4 tetrahedra. In the third As site, As(3) is bonded to one Ga(2) and three equivalent Ga(3) atoms to form corner-sharing AsGa4 tetrahedra. In the fourth As site, As(4) is bonded to one Ga(3) and three equivalent Ga(4) atoms to form AsGa4 tetrahedra that share corners with three equivalent As(3)Ga4 tetrahedra, corners with three equivalent Se(1)Cd3Ga tetrahedra, and corners with six equivalent As(4)Ga4 tetrahedra. Se(1) is bonded to three equivalent Cd(1) and one Ga(4) atom to form SeCd3Ga tetrahedra that share corners with three equivalent As(1)CdGa3 tetrahedra, corners with three equivalent As(4)Ga4 tetrahedra, and corners with six equivalent Se(1)Cd3Ga tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdGa4As4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.113
_cell_length_b   4.113
_cell_length_c   17.146
_cell_angle_alpha   83.112
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   248.761
_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
  Cd  Cd0  1  0.998  0.996  0.007  1.0
  Ga  Ga1  1  0.598  0.195  0.207  1.0
  Ga  Ga2  1  0.199  0.399  0.402  1.0
  Ga  Ga3  1  0.801  0.602  0.597  1.0
  Ga  Ga4  1  0.403  0.806  0.791  1.0
  As  As5  1  0.946  0.893  0.161  1.0
  As  As6  1  0.548  0.097  0.355  1.0
  As  As7  1  0.150  0.300  0.550  1.0
  As  As8  1  0.752  0.503  0.745  1.0
  Se  Se9  1  0.355  0.709  0.936  1.0
[/CIF]
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