The material structure described by Zn5SeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent Zn(2)S4 tetrahedra and corners with eight equivalent Zn(1)Se2S2 tetrahedra. In the second Zn site, Zn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with four equivalent Zn(2)S4 tetrahedra, corners with four equivalent Zn(3)S4 tetrahedra, and corners with four equivalent Zn(1)Se2S2 tetrahedra. In the third Zn site, Zn(3) is bonded to four equivalent S(2) atoms to form corner-sharing ZnS4 tetrahedra. Se(1) is bonded to four equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with four equivalent Se(1)Zn4 tetrahedra and corners with eight equivalent S(1)Zn4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with four equivalent Se(1)Zn4 tetrahedra, corners with four equivalent S(1)Zn4 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Zn(2) and two equivalent Zn(3) atoms to form corner-sharing SZn4 tetrahedra. is represented by the CIF card [CIF]
data_Zn5SeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.873
_cell_length_b   13.873
_cell_length_c   13.873
_cell_angle_alpha   164.055
_cell_angle_beta   164.055
_cell_angle_gamma   22.623
_symmetry_Int_Tables_number   1
_cell_volume   201.438
_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  0.304  0.304  0.000  1.0
  Zn  Zn1  1  0.696  0.696  0.000  1.0
  Zn  Zn2  1  0.098  0.098  0.000  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.902  0.902  0.000  1.0
  Se  Se5  1  0.250  0.750  0.500  1.0
  S  S6  1  0.647  0.147  0.500  1.0
  S  S7  1  0.049  0.549  0.500  1.0
  S  S8  1  0.451  0.951  0.500  1.0
  S  S9  1  0.853  0.353  0.500  1.0
[/CIF]
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The material structure described by Zn5SeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent Zn(2)S4 tetrahedra and corners with eight equivalent Zn(1)Se2S2 tetrahedra. In the second Zn site, Zn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with four equivalent Zn(2)S4 tetrahedra, corners with four equivalent Zn(3)S4 tetrahedra, and corners with four equivalent Zn(1)Se2S2 tetrahedra. In the third Zn site, Zn(3) is bonded to four equivalent S(2) atoms to form corner-sharing ZnS4 tetrahedra. Se(1) is bonded to four equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with four equivalent Se(1)Zn4 tetrahedra and corners with eight equivalent S(1)Zn4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with four equivalent Se(1)Zn4 tetrahedra, corners with four equivalent S(1)Zn4 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Zn(2) and two equivalent Zn(3) atoms to form corner-sharing SZn4 tetrahedra. is represented by the CIF card [CIF]
data_Zn5SeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.873
_cell_length_b   13.873
_cell_length_c   13.873
_cell_angle_alpha   164.055
_cell_angle_beta   164.055
_cell_angle_gamma   22.623
_symmetry_Int_Tables_number   1
_cell_volume   201.438
_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  0.304  0.304  0.000  1.0
  Zn  Zn1  1  0.696  0.696  0.000  1.0
  Zn  Zn2  1  0.098  0.098  0.000  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.902  0.902  0.000  1.0
  Se  Se5  1  0.250  0.750  0.500  1.0
  S  S6  1  0.647  0.147  0.500  1.0
  S  S7  1  0.049  0.549  0.500  1.0
  S  S8  1  0.451  0.951  0.500  1.0
  S  S9  1  0.853  0.353  0.500  1.0
[/CIF]
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