The material structure described by Pt4SeS3 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent S(2) atoms. In the second Pt site, Pt(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(2) atoms. Se(1) is bonded to four equivalent Pt(1) atoms to form distorted SePt4 tetrahedra that share corners with four equivalent Se(1)Pt4 tetrahedra, corners with four equivalent S(2)Pt4 tetrahedra, and edges with two equivalent S(2)Pt4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Pt(2) atoms to form a mixture of edge and corner-sharing SPt4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Pt(1) and two equivalent Pt(2) atoms to form SPt4 tetrahedra that share corners with two equivalent Se(1)Pt4 tetrahedra, corners with two equivalent S(1)Pt4 tetrahedra, corners with four equivalent S(2)Pt4 tetrahedra,  an edgeedge with one Se(1)Pt4 tetrahedra, and  an edgeedge with one S(1)Pt4 tetrahedra. is represented by the CIF file [CIF]
data_Pt4SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.581
_cell_length_b   3.581
_cell_length_c   12.406
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.046
_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
  Pt  Pt0  1  0.500  0.000  0.867  1.0
  Pt  Pt1  1  0.500  0.000  0.378  1.0
  Pt  Pt2  1  0.000  0.500  0.622  1.0
  Pt  Pt3  1  0.000  0.500  0.133  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.000  0.000  0.744  1.0
  S  S7  1  0.000  0.000  0.256  1.0
[/CIF]
.
The material structure described by Pt4SeS3 crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent S(2) atoms. In the second Pt site, Pt(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(2) atoms. Se(1) is bonded to four equivalent Pt(1) atoms to form distorted SePt4 tetrahedra that share corners with four equivalent Se(1)Pt4 tetrahedra, corners with four equivalent S(2)Pt4 tetrahedra, and edges with two equivalent S(2)Pt4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Pt(2) atoms to form a mixture of edge and corner-sharing SPt4 tetrahedra. In the second S site, S(2) is bonded to two equivalent Pt(1) and two equivalent Pt(2) atoms to form SPt4 tetrahedra that share corners with two equivalent Se(1)Pt4 tetrahedra, corners with two equivalent S(1)Pt4 tetrahedra, corners with four equivalent S(2)Pt4 tetrahedra,  an edgeedge with one Se(1)Pt4 tetrahedra, and  an edgeedge with one S(1)Pt4 tetrahedra. is represented by the CIF file [CIF]
data_Pt4SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.581
_cell_length_b   3.581
_cell_length_c   12.406
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.046
_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
  Pt  Pt0  1  0.500  0.000  0.867  1.0
  Pt  Pt1  1  0.500  0.000  0.378  1.0
  Pt  Pt2  1  0.000  0.500  0.622  1.0
  Pt  Pt3  1  0.000  0.500  0.133  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.000  0.000  0.744  1.0
  S  S7  1  0.000  0.000  0.256  1.0
[/CIF]
.