The material structure described by Cd5TeS4 is Enargite-like structured and crystallizes in the tetragonal I-4m2 space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent Te(1) and two equivalent S(1) atoms to form CdTe2S2 tetrahedra that share corners with four equivalent Cd(2)S4 tetrahedra and corners with eight equivalent Cd(1)Te2S2 tetrahedra. In the second Cd site, Cd(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CdS4 tetrahedra that share corners with four equivalent Cd(2)S4 tetrahedra, corners with four equivalent Cd(3)S4 tetrahedra, and corners with four equivalent Cd(1)Te2S2 tetrahedra. In the third Cd site, Cd(3) is bonded to four equivalent S(2) atoms to form corner-sharing CdS4 tetrahedra. Te(1) is bonded to four equivalent Cd(1) atoms to form TeCd4 tetrahedra that share corners with four equivalent Te(1)Cd4 tetrahedra and corners with eight equivalent S(1)Cd4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cd(1) and two equivalent Cd(2) atoms to form SCd4 tetrahedra that share corners with four equivalent Te(1)Cd4 tetrahedra, corners with four equivalent S(1)Cd4 tetrahedra, and corners with four equivalent S(2)Cd4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Cd(2) and two equivalent Cd(3) atoms to form corner-sharing SCd4 tetrahedra. is represented by the CIF card [CIF]
data_Cd5TeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.387
_cell_length_b   15.387
_cell_length_c   15.387
_cell_angle_alpha   163.927
_cell_angle_beta   163.927
_cell_angle_gamma   22.807
_symmetry_Int_Tables_number   1
_cell_volume   279.217
_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  0.809  0.809  0.000  1.0
  Cd  Cd1  1  0.191  0.191  0.000  1.0
  Cd  Cd2  1  0.596  0.596  0.000  1.0
  Cd  Cd3  1  0.000  0.000  0.000  1.0
  Cd  Cd4  1  0.404  0.404  0.000  1.0
  Te  Te5  1  0.750  0.250  0.500  1.0
  S  S6  1  0.143  0.643  0.500  1.0
  S  S7  1  0.548  0.048  0.500  1.0
  S  S8  1  0.952  0.452  0.500  1.0
  S  S9  1  0.357  0.857  0.500  1.0
[/CIF]
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The material structure described by Cd5TeS4 is Enargite-like structured and crystallizes in the tetragonal I-4m2 space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent Te(1) and two equivalent S(1) atoms to form CdTe2S2 tetrahedra that share corners with four equivalent Cd(2)S4 tetrahedra and corners with eight equivalent Cd(1)Te2S2 tetrahedra. In the second Cd site, Cd(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CdS4 tetrahedra that share corners with four equivalent Cd(2)S4 tetrahedra, corners with four equivalent Cd(3)S4 tetrahedra, and corners with four equivalent Cd(1)Te2S2 tetrahedra. In the third Cd site, Cd(3) is bonded to four equivalent S(2) atoms to form corner-sharing CdS4 tetrahedra. Te(1) is bonded to four equivalent Cd(1) atoms to form TeCd4 tetrahedra that share corners with four equivalent Te(1)Cd4 tetrahedra and corners with eight equivalent S(1)Cd4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cd(1) and two equivalent Cd(2) atoms to form SCd4 tetrahedra that share corners with four equivalent Te(1)Cd4 tetrahedra, corners with four equivalent S(1)Cd4 tetrahedra, and corners with four equivalent S(2)Cd4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Cd(2) and two equivalent Cd(3) atoms to form corner-sharing SCd4 tetrahedra. is represented by the CIF card [CIF]
data_Cd5TeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.387
_cell_length_b   15.387
_cell_length_c   15.387
_cell_angle_alpha   163.927
_cell_angle_beta   163.927
_cell_angle_gamma   22.807
_symmetry_Int_Tables_number   1
_cell_volume   279.217
_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  0.809  0.809  0.000  1.0
  Cd  Cd1  1  0.191  0.191  0.000  1.0
  Cd  Cd2  1  0.596  0.596  0.000  1.0
  Cd  Cd3  1  0.000  0.000  0.000  1.0
  Cd  Cd4  1  0.404  0.404  0.000  1.0
  Te  Te5  1  0.750  0.250  0.500  1.0
  S  S6  1  0.143  0.643  0.500  1.0
  S  S7  1  0.548  0.048  0.500  1.0
  S  S8  1  0.952  0.452  0.500  1.0
  S  S9  1  0.357  0.857  0.500  1.0
[/CIF]
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