The material described by Zn2SeS is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Se(1) and one S(1) atom to form ZnSe3S tetrahedra that share corners with six equivalent Zn(1)Se3S tetrahedra and corners with six equivalent Zn(2)SeS3 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 six equivalent Zn(1)Se3S tetrahedra and corners with six equivalent Zn(2)SeS3 tetrahedra. Se(1) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with six equivalent Se(1)Zn4 tetrahedra and corners with six equivalent S(1)Zn4 tetrahedra. S(1) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with six equivalent Se(1)Zn4 tetrahedra and corners with six equivalent S(1)Zn4 tetrahedra. is represented by the CIF file [CIF]
data_Zn2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.771
_cell_length_b   6.771
_cell_length_c   6.771
_cell_angle_alpha   33.544
_cell_angle_beta   33.544
_cell_angle_gamma   33.544
_symmetry_Int_Tables_number   1
_cell_volume   84.411
_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  0.004  0.004  0.004  1.0
  Zn  Zn1  1  0.496  0.496  0.496  1.0
  Se  Se2  1  0.625  0.625  0.625  1.0
  S  S3  1  0.125  0.125  0.125  1.0
[/CIF]
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The material described by Zn2SeS is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Se(1) and one S(1) atom to form ZnSe3S tetrahedra that share corners with six equivalent Zn(1)Se3S tetrahedra and corners with six equivalent Zn(2)SeS3 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 six equivalent Zn(1)Se3S tetrahedra and corners with six equivalent Zn(2)SeS3 tetrahedra. Se(1) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with six equivalent Se(1)Zn4 tetrahedra and corners with six equivalent S(1)Zn4 tetrahedra. S(1) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with six equivalent Se(1)Zn4 tetrahedra and corners with six equivalent S(1)Zn4 tetrahedra. is represented by the CIF file [CIF]
data_Zn2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.771
_cell_length_b   6.771
_cell_length_c   6.771
_cell_angle_alpha   33.544
_cell_angle_beta   33.544
_cell_angle_gamma   33.544
_symmetry_Int_Tables_number   1
_cell_volume   84.411
_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  0.004  0.004  0.004  1.0
  Zn  Zn1  1  0.496  0.496  0.496  1.0
  Se  Se2  1  0.625  0.625  0.625  1.0
  S  S3  1  0.125  0.125  0.125  1.0
[/CIF]
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