The crystal structure described by Zn5Se4S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Se(4) and one S(1) atom to form ZnSe3S tetrahedra that share corners with three equivalent Zn(5)Se4 tetrahedra, corners with three equivalent Zn(2)SeS3 tetrahedra, and corners with six equivalent Zn(1)Se3S tetrahedra. In the second Zn site, Zn(2) is bonded to one Se(1) and three equivalent S(1) atoms to form ZnSeS3 tetrahedra that share corners with three equivalent Zn(1)Se3S tetrahedra, corners with three equivalent Zn(3)Se4 tetrahedra, and corners with six equivalent Zn(2)SeS3 tetrahedra. In the third Zn site, Zn(3) is bonded to one Se(2) and three equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Zn(4)Se4 tetrahedra, corners with three equivalent Zn(2)SeS3 tetrahedra, and corners with six equivalent Zn(3)Se4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one Se(3) and three equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. In the fifth Zn site, Zn(5) is bonded to one Se(4) and three equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Zn(1)Se3S tetrahedra, corners with three equivalent Zn(4)Se4 tetrahedra, and corners with six equivalent Zn(5)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Zn(2) and three equivalent Zn(3) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(2)Zn4 tetrahedra, corners with three equivalent S(1)Zn4 tetrahedra, and corners with six equivalent Se(1)Zn4 tetrahedra. In the second Se site, Se(2) is bonded to one Zn(3) and three equivalent Zn(4) atoms to form corner-sharing SeZn4 tetrahedra. In the third Se site, Se(3) is bonded to one Zn(4) and three equivalent Zn(5) atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Zn(5) and three equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(3)Zn4 tetrahedra, corners with three equivalent S(1)Zn4 tetrahedra, and corners with six equivalent Se(4)Zn4 tetrahedra. S(1) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with three equivalent Se(1)Zn4 tetrahedra, corners with three equivalent Se(4)Zn4 tetrahedra, and corners with six equivalent S(1)Zn4 tetrahedra. is represented by the CIF card [CIF]
data_Zn5Se4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.610
_cell_length_b   16.610
_cell_length_c   16.610
_cell_angle_alpha   13.951
_cell_angle_beta   13.951
_cell_angle_gamma   13.951
_symmetry_Int_Tables_number   1
_cell_volume   231.800
_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
  Zn  Zn0  1  0.998  0.998  0.998  1.0
  Zn  Zn1  1  0.602  0.602  0.602  1.0
  Zn  Zn2  1  0.201  0.201  0.201  1.0
  Zn  Zn3  1  0.800  0.800  0.800  1.0
  Zn  Zn4  1  0.399  0.399  0.399  1.0
  Se  Se5  1  0.551  0.551  0.551  1.0
  Se  Se6  1  0.150  0.150  0.150  1.0
  Se  Se7  1  0.750  0.750  0.750  1.0
  Se  Se8  1  0.349  0.349  0.349  1.0
  S  S9  1  0.950  0.950  0.950  1.0
[/CIF]
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The crystal structure described by Zn5Se4S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Se(4) and one S(1) atom to form ZnSe3S tetrahedra that share corners with three equivalent Zn(5)Se4 tetrahedra, corners with three equivalent Zn(2)SeS3 tetrahedra, and corners with six equivalent Zn(1)Se3S tetrahedra. In the second Zn site, Zn(2) is bonded to one Se(1) and three equivalent S(1) atoms to form ZnSeS3 tetrahedra that share corners with three equivalent Zn(1)Se3S tetrahedra, corners with three equivalent Zn(3)Se4 tetrahedra, and corners with six equivalent Zn(2)SeS3 tetrahedra. In the third Zn site, Zn(3) is bonded to one Se(2) and three equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Zn(4)Se4 tetrahedra, corners with three equivalent Zn(2)SeS3 tetrahedra, and corners with six equivalent Zn(3)Se4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one Se(3) and three equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. In the fifth Zn site, Zn(5) is bonded to one Se(4) and three equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Zn(1)Se3S tetrahedra, corners with three equivalent Zn(4)Se4 tetrahedra, and corners with six equivalent Zn(5)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Zn(2) and three equivalent Zn(3) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(2)Zn4 tetrahedra, corners with three equivalent S(1)Zn4 tetrahedra, and corners with six equivalent Se(1)Zn4 tetrahedra. In the second Se site, Se(2) is bonded to one Zn(3) and three equivalent Zn(4) atoms to form corner-sharing SeZn4 tetrahedra. In the third Se site, Se(3) is bonded to one Zn(4) and three equivalent Zn(5) atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Zn(5) and three equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(3)Zn4 tetrahedra, corners with three equivalent S(1)Zn4 tetrahedra, and corners with six equivalent Se(4)Zn4 tetrahedra. S(1) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with three equivalent Se(1)Zn4 tetrahedra, corners with three equivalent Se(4)Zn4 tetrahedra, and corners with six equivalent S(1)Zn4 tetrahedra. is represented by the CIF card [CIF]
data_Zn5Se4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.610
_cell_length_b   16.610
_cell_length_c   16.610
_cell_angle_alpha   13.951
_cell_angle_beta   13.951
_cell_angle_gamma   13.951
_symmetry_Int_Tables_number   1
_cell_volume   231.800
_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
  Zn  Zn0  1  0.998  0.998  0.998  1.0
  Zn  Zn1  1  0.602  0.602  0.602  1.0
  Zn  Zn2  1  0.201  0.201  0.201  1.0
  Zn  Zn3  1  0.800  0.800  0.800  1.0
  Zn  Zn4  1  0.399  0.399  0.399  1.0
  Se  Se5  1  0.551  0.551  0.551  1.0
  Se  Se6  1  0.150  0.150  0.150  1.0
  Se  Se7  1  0.750  0.750  0.750  1.0
  Se  Se8  1  0.349  0.349  0.349  1.0
  S  S9  1  0.950  0.950  0.950  1.0
[/CIF]
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