The material described by CdIn4As4S 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 In(4)As3S tetrahedra, corners with three equivalent In(1)As4 tetrahedra, and corners with six equivalent Cd(1)AsS3 tetrahedra. There are four inequivalent In sites. In the first In site, In(1) is bonded to one As(2) and three equivalent As(1) atoms to form InAs4 tetrahedra that share corners with three equivalent Cd(1)AsS3 tetrahedra, corners with three equivalent In(2)As4 tetrahedra, and corners with six equivalent In(1)As4 tetrahedra. In the second In site, In(2) is bonded to one As(3) and three equivalent As(2) atoms to form corner-sharing InAs4 tetrahedra. In the third In site, In(3) is bonded to one As(4) and three equivalent As(3) atoms to form InAs4 tetrahedra that share corners with three equivalent In(4)As3S tetrahedra, corners with three equivalent In(2)As4 tetrahedra, and corners with six equivalent In(3)As4 tetrahedra. In the fourth In site, In(4) is bonded to three equivalent As(4) and one S(1) atom to form InAs3S tetrahedra that share corners with three equivalent Cd(1)AsS3 tetrahedra, corners with three equivalent In(3)As4 tetrahedra, and corners with six equivalent In(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 In(1) atoms to form AsCdIn3 tetrahedra that share corners with three equivalent As(2)In4 tetrahedra, corners with three equivalent S(1)Cd3In tetrahedra, and corners with six equivalent As(1)CdIn3 tetrahedra. In the second As site, As(2) is bonded to one In(1) and three equivalent In(2) atoms to form AsIn4 tetrahedra that share corners with three equivalent As(1)CdIn3 tetrahedra, corners with three equivalent As(3)In4 tetrahedra, and corners with six equivalent As(2)In4 tetrahedra. In the third As site, As(3) is bonded to one In(2) and three equivalent In(3) atoms to form corner-sharing AsIn4 tetrahedra. In the fourth As site, As(4) is bonded to one In(3) and three equivalent In(4) atoms to form AsIn4 tetrahedra that share corners with three equivalent As(3)In4 tetrahedra, corners with three equivalent S(1)Cd3In tetrahedra, and corners with six equivalent As(4)In4 tetrahedra. S(1) is bonded to three equivalent Cd(1) and one In(4) atom to form SCd3In tetrahedra that share corners with three equivalent As(1)CdIn3 tetrahedra, corners with three equivalent As(4)In4 tetrahedra, and corners with six equivalent S(1)Cd3In tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdIn4As4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.356
_cell_length_b   4.356
_cell_length_c   17.895
_cell_angle_alpha   83.009
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   291.155
_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  0.000  0.000  0.999  1.0
  In  In1  1  0.600  0.201  0.199  1.0
  In  In2  1  0.200  0.400  0.400  1.0
  In  In3  1  0.800  0.600  0.600  1.0
  In  In4  1  0.399  0.798  0.803  1.0
  As  As5  1  0.950  0.901  0.149  1.0
  As  As6  1  0.550  0.100  0.350  1.0
  As  As7  1  0.150  0.300  0.551  1.0
  As  As8  1  0.749  0.498  0.752  1.0
  S  S9  1  0.351  0.702  0.947  1.0
[/CIF]
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The material described by CdIn4As4S 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 In(4)As3S tetrahedra, corners with three equivalent In(1)As4 tetrahedra, and corners with six equivalent Cd(1)AsS3 tetrahedra. There are four inequivalent In sites. In the first In site, In(1) is bonded to one As(2) and three equivalent As(1) atoms to form InAs4 tetrahedra that share corners with three equivalent Cd(1)AsS3 tetrahedra, corners with three equivalent In(2)As4 tetrahedra, and corners with six equivalent In(1)As4 tetrahedra. In the second In site, In(2) is bonded to one As(3) and three equivalent As(2) atoms to form corner-sharing InAs4 tetrahedra. In the third In site, In(3) is bonded to one As(4) and three equivalent As(3) atoms to form InAs4 tetrahedra that share corners with three equivalent In(4)As3S tetrahedra, corners with three equivalent In(2)As4 tetrahedra, and corners with six equivalent In(3)As4 tetrahedra. In the fourth In site, In(4) is bonded to three equivalent As(4) and one S(1) atom to form InAs3S tetrahedra that share corners with three equivalent Cd(1)AsS3 tetrahedra, corners with three equivalent In(3)As4 tetrahedra, and corners with six equivalent In(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 In(1) atoms to form AsCdIn3 tetrahedra that share corners with three equivalent As(2)In4 tetrahedra, corners with three equivalent S(1)Cd3In tetrahedra, and corners with six equivalent As(1)CdIn3 tetrahedra. In the second As site, As(2) is bonded to one In(1) and three equivalent In(2) atoms to form AsIn4 tetrahedra that share corners with three equivalent As(1)CdIn3 tetrahedra, corners with three equivalent As(3)In4 tetrahedra, and corners with six equivalent As(2)In4 tetrahedra. In the third As site, As(3) is bonded to one In(2) and three equivalent In(3) atoms to form corner-sharing AsIn4 tetrahedra. In the fourth As site, As(4) is bonded to one In(3) and three equivalent In(4) atoms to form AsIn4 tetrahedra that share corners with three equivalent As(3)In4 tetrahedra, corners with three equivalent S(1)Cd3In tetrahedra, and corners with six equivalent As(4)In4 tetrahedra. S(1) is bonded to three equivalent Cd(1) and one In(4) atom to form SCd3In tetrahedra that share corners with three equivalent As(1)CdIn3 tetrahedra, corners with three equivalent As(4)In4 tetrahedra, and corners with six equivalent S(1)Cd3In tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdIn4As4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.356
_cell_length_b   4.356
_cell_length_c   17.895
_cell_angle_alpha   83.009
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   291.155
_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  0.000  0.000  0.999  1.0
  In  In1  1  0.600  0.201  0.199  1.0
  In  In2  1  0.200  0.400  0.400  1.0
  In  In3  1  0.800  0.600  0.600  1.0
  In  In4  1  0.399  0.798  0.803  1.0
  As  As5  1  0.950  0.901  0.149  1.0
  As  As6  1  0.550  0.100  0.350  1.0
  As  As7  1  0.150  0.300  0.551  1.0
  As  As8  1  0.749  0.498  0.752  1.0
  S  S9  1  0.351  0.702  0.947  1.0
[/CIF]
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