The material described by PtAsS crystallizes in the cubic P2_13 space group. Pt(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form PtAs3S3 octahedra that share corners with twelve equivalent Pt(1)As3S3 octahedra, corners with three equivalent As(1)Pt3S tetrahedra, and corners with three equivalent S(1)AsPt3 tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. As(1) is bonded to three equivalent Pt(1) and one S(1) atom to form distorted AsPt3S tetrahedra that share corners with three equivalent Pt(1)As3S3 octahedra, corners with six equivalent As(1)Pt3S tetrahedra, and corners with nine equivalent S(1)AsPt3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. S(1) is bonded to three equivalent Pt(1) and one As(1) atom to form SAsPt3 tetrahedra that share corners with three equivalent Pt(1)As3S3 octahedra, corners with six equivalent S(1)AsPt3 tetrahedra, and corners with nine equivalent As(1)Pt3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the CIF file [CIF]
data_AsPtS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.018
_cell_length_b   6.018
_cell_length_c   6.018
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.002
_cell_formula_units_Z   4
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
  As  As0  1  0.115  0.885  0.385  1.0
  As  As1  1  0.885  0.385  0.115  1.0
  As  As2  1  0.385  0.115  0.885  1.0
  As  As3  1  0.615  0.615  0.615  1.0
  Pt  Pt4  1  0.502  0.498  0.998  1.0
  Pt  Pt5  1  0.498  0.998  0.502  1.0
  Pt  Pt6  1  0.998  0.502  0.498  1.0
  Pt  Pt7  1  0.002  0.002  0.002  1.0
  S  S8  1  0.891  0.109  0.609  1.0
  S  S9  1  0.109  0.609  0.891  1.0
  S  S10  1  0.609  0.891  0.109  1.0
  S  S11  1  0.391  0.391  0.391  1.0
[/CIF]
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The material described by PtAsS crystallizes in the cubic P2_13 space group. Pt(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form PtAs3S3 octahedra that share corners with twelve equivalent Pt(1)As3S3 octahedra, corners with three equivalent As(1)Pt3S tetrahedra, and corners with three equivalent S(1)AsPt3 tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. As(1) is bonded to three equivalent Pt(1) and one S(1) atom to form distorted AsPt3S tetrahedra that share corners with three equivalent Pt(1)As3S3 octahedra, corners with six equivalent As(1)Pt3S tetrahedra, and corners with nine equivalent S(1)AsPt3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. S(1) is bonded to three equivalent Pt(1) and one As(1) atom to form SAsPt3 tetrahedra that share corners with three equivalent Pt(1)As3S3 octahedra, corners with six equivalent S(1)AsPt3 tetrahedra, and corners with nine equivalent As(1)Pt3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the CIF file [CIF]
data_AsPtS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.018
_cell_length_b   6.018
_cell_length_c   6.018
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.002
_cell_formula_units_Z   4
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
  As  As0  1  0.115  0.885  0.385  1.0
  As  As1  1  0.885  0.385  0.115  1.0
  As  As2  1  0.385  0.115  0.885  1.0
  As  As3  1  0.615  0.615  0.615  1.0
  Pt  Pt4  1  0.502  0.498  0.998  1.0
  Pt  Pt5  1  0.498  0.998  0.502  1.0
  Pt  Pt6  1  0.998  0.502  0.498  1.0
  Pt  Pt7  1  0.002  0.002  0.002  1.0
  S  S8  1  0.891  0.109  0.609  1.0
  S  S9  1  0.109  0.609  0.891  1.0
  S  S10  1  0.609  0.891  0.109  1.0
  S  S11  1  0.391  0.391  0.391  1.0
[/CIF]
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