The crystal structure described by PtCuAsS2 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Pt(1) is bonded to three equivalent As(1), one S(2), and two equivalent S(1) atoms to form PtAs3S3 octahedra that share corners with four equivalent Pt(1)As3S3 octahedra,  a cornercorner with one As(1)Pt3S tetrahedra, corners with three equivalent S(2)Cu2AsPt tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Pt(1)As3S3 octahedra. The corner-sharing octahedral tilt angles are 63°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Pt(1)As3S3 octahedra, corners with two equivalent As(1)Pt3S tetrahedra, and corners with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-67°. As(1) is bonded to three equivalent Pt(1) and one S(2) atom to form AsPt3S tetrahedra that share  a cornercorner with one Pt(1)As3S3 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with three equivalent S(2)Cu2AsPt tetrahedra, corners with four equivalent S(1)Cu2Pt2 tetrahedra, corners with six equivalent As(1)Pt3S tetrahedra, and  an edgeedge with one S(1)Cu2Pt2 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pt(1) and two equivalent Cu(1) atoms to form distorted SCu2Pt2 tetrahedra that share corners with four equivalent As(1)Pt3S tetrahedra, corners with four equivalent S(1)Cu2Pt2 tetrahedra, corners with six equivalent S(2)Cu2AsPt tetrahedra, and  an edgeedge with one As(1)Pt3S tetrahedra. In the second S site, S(2) is bonded to one Pt(1), two equivalent Cu(1), and one As(1) atom to form distorted SCu2AsPt tetrahedra that share corners with three equivalent Pt(1)As3S3 octahedra, corners with two equivalent S(2)Cu2AsPt tetrahedra, corners with three equivalent As(1)Pt3S tetrahedra, and corners with six equivalent S(1)Cu2Pt2 tetrahedra. The corner-sharing octahedral tilt angles range from 72-75°. is represented by the CIF card [CIF]
data_CuAsPtS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.158
_cell_length_b   8.158
_cell_length_c   5.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   152.954
_symmetry_Int_Tables_number   1
_cell_volume   178.655
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.949  0.051  0.233  1.0
  Cu  Cu1  1  0.051  0.949  0.733  1.0
  As  As2  1  0.733  0.267  0.634  1.0
  As  As3  1  0.267  0.733  0.134  1.0
  Pt  Pt4  1  0.676  0.324  0.243  1.0
  Pt  Pt5  1  0.324  0.676  0.743  1.0
  S  S6  1  0.917  0.083  0.859  1.0
  S  S7  1  0.083  0.917  0.359  1.0
  S  S8  1  0.616  0.384  0.865  1.0
  S  S9  1  0.384  0.616  0.365  1.0
[/CIF]
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The crystal structure described by PtCuAsS2 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Pt(1) is bonded to three equivalent As(1), one S(2), and two equivalent S(1) atoms to form PtAs3S3 octahedra that share corners with four equivalent Pt(1)As3S3 octahedra,  a cornercorner with one As(1)Pt3S tetrahedra, corners with three equivalent S(2)Cu2AsPt tetrahedra, corners with six equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Pt(1)As3S3 octahedra. The corner-sharing octahedral tilt angles are 63°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Pt(1)As3S3 octahedra, corners with two equivalent As(1)Pt3S tetrahedra, and corners with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-67°. As(1) is bonded to three equivalent Pt(1) and one S(2) atom to form AsPt3S tetrahedra that share  a cornercorner with one Pt(1)As3S3 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with three equivalent S(2)Cu2AsPt tetrahedra, corners with four equivalent S(1)Cu2Pt2 tetrahedra, corners with six equivalent As(1)Pt3S tetrahedra, and  an edgeedge with one S(1)Cu2Pt2 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pt(1) and two equivalent Cu(1) atoms to form distorted SCu2Pt2 tetrahedra that share corners with four equivalent As(1)Pt3S tetrahedra, corners with four equivalent S(1)Cu2Pt2 tetrahedra, corners with six equivalent S(2)Cu2AsPt tetrahedra, and  an edgeedge with one As(1)Pt3S tetrahedra. In the second S site, S(2) is bonded to one Pt(1), two equivalent Cu(1), and one As(1) atom to form distorted SCu2AsPt tetrahedra that share corners with three equivalent Pt(1)As3S3 octahedra, corners with two equivalent S(2)Cu2AsPt tetrahedra, corners with three equivalent As(1)Pt3S tetrahedra, and corners with six equivalent S(1)Cu2Pt2 tetrahedra. The corner-sharing octahedral tilt angles range from 72-75°. is represented by the CIF card [CIF]
data_CuAsPtS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.158
_cell_length_b   8.158
_cell_length_c   5.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   152.954
_symmetry_Int_Tables_number   1
_cell_volume   178.655
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.949  0.051  0.233  1.0
  Cu  Cu1  1  0.051  0.949  0.733  1.0
  As  As2  1  0.733  0.267  0.634  1.0
  As  As3  1  0.267  0.733  0.134  1.0
  Pt  Pt4  1  0.676  0.324  0.243  1.0
  Pt  Pt5  1  0.324  0.676  0.743  1.0
  S  S6  1  0.917  0.083  0.859  1.0
  S  S7  1  0.083  0.917  0.359  1.0
  S  S8  1  0.616  0.384  0.865  1.0
  S  S9  1  0.384  0.616  0.365  1.0
[/CIF]
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