The compound described by CdGa4As4S is Stannite-like structured and crystallizes in the trigonal R3m space group. Cd(1) is bonded to one As(1) and three equivalent S(1) atoms to form CdAsS3 tetrahedra that share corners with three equivalent Ga(4)As3S tetrahedra, corners with three equivalent Ga(1)As4 tetrahedra, and corners with six equivalent Cd(1)AsS3 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)AsS3 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)As3S 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 S(1) atom to form GaAs3S tetrahedra that share corners with three equivalent Cd(1)AsS3 tetrahedra, corners with three equivalent Ga(3)As4 tetrahedra, and corners with six equivalent Ga(4)As3S 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 S(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 S(1)Cd3Ga tetrahedra, and corners with six equivalent As(4)Ga4 tetrahedra. S(1) is bonded to three equivalent Cd(1) and one Ga(4) atom to form SCd3Ga tetrahedra that share corners with three equivalent As(1)CdGa3 tetrahedra, corners with three equivalent As(4)Ga4 tetrahedra, and corners with six equivalent S(1)Cd3Ga tetrahedra. is represented by the CIF file [CIF]
data_CdGa4As4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.086
_cell_length_b   4.086
_cell_length_c   16.907
_cell_angle_alpha   96.940
_cell_angle_beta   83.060
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   242.052
_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  1.000  0.000  0.000  1.0
  Ga  Ga1  1  0.599  0.401  0.204  1.0
  Ga  Ga2  1  0.199  0.801  0.402  1.0
  Ga  Ga3  1  0.800  0.200  0.600  1.0
  Ga  Ga4  1  0.401  0.599  0.797  1.0
  As  As5  1  0.948  0.052  0.156  1.0
  As  As6  1  0.549  0.451  0.353  1.0
  As  As7  1  0.150  0.850  0.551  1.0
  As  As8  1  0.750  0.250  0.750  1.0
  S  S9  1  0.355  0.645  0.936  1.0
[/CIF]
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The compound described by CdGa4As4S is Stannite-like structured and crystallizes in the trigonal R3m space group. Cd(1) is bonded to one As(1) and three equivalent S(1) atoms to form CdAsS3 tetrahedra that share corners with three equivalent Ga(4)As3S tetrahedra, corners with three equivalent Ga(1)As4 tetrahedra, and corners with six equivalent Cd(1)AsS3 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)AsS3 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)As3S 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 S(1) atom to form GaAs3S tetrahedra that share corners with three equivalent Cd(1)AsS3 tetrahedra, corners with three equivalent Ga(3)As4 tetrahedra, and corners with six equivalent Ga(4)As3S 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 S(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 S(1)Cd3Ga tetrahedra, and corners with six equivalent As(4)Ga4 tetrahedra. S(1) is bonded to three equivalent Cd(1) and one Ga(4) atom to form SCd3Ga tetrahedra that share corners with three equivalent As(1)CdGa3 tetrahedra, corners with three equivalent As(4)Ga4 tetrahedra, and corners with six equivalent S(1)Cd3Ga tetrahedra. is represented by the CIF file [CIF]
data_CdGa4As4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.086
_cell_length_b   4.086
_cell_length_c   16.907
_cell_angle_alpha   96.940
_cell_angle_beta   83.060
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   242.052
_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  1.000  0.000  0.000  1.0
  Ga  Ga1  1  0.599  0.401  0.204  1.0
  Ga  Ga2  1  0.199  0.801  0.402  1.0
  Ga  Ga3  1  0.800  0.200  0.600  1.0
  Ga  Ga4  1  0.401  0.599  0.797  1.0
  As  As5  1  0.948  0.052  0.156  1.0
  As  As6  1  0.549  0.451  0.353  1.0
  As  As7  1  0.150  0.850  0.551  1.0
  As  As8  1  0.750  0.250  0.750  1.0
  S  S9  1  0.355  0.645  0.936  1.0
[/CIF]
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