The crystal structure described by PtCuBiS3 is Hausmannite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Pt(1) is bonded to two equivalent Bi(1), one S(1), one S(3), and two equivalent S(2) atoms to form distorted PtBi2S4 octahedra that share corners with two equivalent S(3)Cu2BiPt tetrahedra, corners with four equivalent S(1)CuBi2Pt tetrahedra, corners with five equivalent Cu(1)S4 tetrahedra, corners with two equivalent S(2)CuBiPt2 trigonal pyramids, and edges with two equivalent Pt(1)Bi2S4 octahedra. Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with five equivalent Pt(1)Bi2S4 octahedra and corners with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-66°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent Pt(1), one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Pt(1), one Cu(1), and two equivalent Bi(1) atoms to form distorted SCuBi2Pt tetrahedra that share corners with four equivalent Pt(1)Bi2S4 octahedra, corners with two equivalent S(1)CuBi2Pt tetrahedra, corners with five equivalent S(3)Cu2BiPt tetrahedra, corners with three equivalent S(2)CuBiPt2 trigonal pyramids, and  an edgeedge with one S(2)CuBiPt2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 17-86°. In the second S site, S(2) is bonded to two equivalent Pt(1), one Cu(1), and one Bi(1) atom to form distorted SCuBiPt2 trigonal pyramids that share corners with two equivalent Pt(1)Bi2S4 octahedra, corners with three equivalent S(3)Cu2BiPt tetrahedra, corners with three equivalent S(1)CuBi2Pt tetrahedra, corners with two equivalent S(2)CuBiPt2 trigonal pyramids,  an edgeedge with one S(3)Cu2BiPt tetrahedra, and  an edgeedge with one S(1)CuBi2Pt tetrahedra. The corner-sharing octahedral tilt angles are 87°. In the third S site, S(3) is bonded to one Pt(1), two equivalent Cu(1), and one Bi(1) atom to form SCu2BiPt tetrahedra that share corners with two equivalent Pt(1)Bi2S4 octahedra, corners with two equivalent S(3)Cu2BiPt tetrahedra, corners with five equivalent S(1)CuBi2Pt tetrahedra, corners with three equivalent S(2)CuBiPt2 trigonal pyramids, and  an edgeedge with one S(2)CuBiPt2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 17-86°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBiPtS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.950
_cell_length_b   7.739
_cell_length_c   12.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.621
_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
  Cu  Cu0  1  0.473  0.885  0.441  1.0
  Cu  Cu1  1  0.973  0.615  0.559  1.0
  Cu  Cu2  1  0.527  0.385  0.059  1.0
  Cu  Cu3  1  0.027  0.115  0.941  1.0
  Bi  Bi4  1  0.406  0.884  0.132  1.0
  Bi  Bi5  1  0.906  0.616  0.868  1.0
  Bi  Bi6  1  0.594  0.384  0.368  1.0
  Bi  Bi7  1  0.094  0.116  0.632  1.0
  Pt  Pt8  1  0.005  0.636  0.249  1.0
  Pt  Pt9  1  0.505  0.864  0.751  1.0
  Pt  Pt10  1  0.995  0.136  0.251  1.0
  Pt  Pt11  1  0.495  0.364  0.749  1.0
  S  S12  1  0.761  0.631  0.089  1.0
  S  S13  1  0.261  0.869  0.911  1.0
  S  S14  1  0.239  0.131  0.411  1.0
  S  S15  1  0.739  0.369  0.589  1.0
  S  S16  1  0.761  0.884  0.297  1.0
  S  S17  1  0.261  0.616  0.703  1.0
  S  S18  1  0.239  0.384  0.203  1.0
  S  S19  1  0.739  0.116  0.797  1.0
  S  S20  1  0.234  0.639  0.412  1.0
  S  S21  1  0.734  0.861  0.588  1.0
  S  S22  1  0.766  0.139  0.088  1.0
  S  S23  1  0.266  0.361  0.912  1.0
[/CIF]
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The crystal structure described by PtCuBiS3 is Hausmannite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Pt(1) is bonded to two equivalent Bi(1), one S(1), one S(3), and two equivalent S(2) atoms to form distorted PtBi2S4 octahedra that share corners with two equivalent S(3)Cu2BiPt tetrahedra, corners with four equivalent S(1)CuBi2Pt tetrahedra, corners with five equivalent Cu(1)S4 tetrahedra, corners with two equivalent S(2)CuBiPt2 trigonal pyramids, and edges with two equivalent Pt(1)Bi2S4 octahedra. Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with five equivalent Pt(1)Bi2S4 octahedra and corners with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-66°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent Pt(1), one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Pt(1), one Cu(1), and two equivalent Bi(1) atoms to form distorted SCuBi2Pt tetrahedra that share corners with four equivalent Pt(1)Bi2S4 octahedra, corners with two equivalent S(1)CuBi2Pt tetrahedra, corners with five equivalent S(3)Cu2BiPt tetrahedra, corners with three equivalent S(2)CuBiPt2 trigonal pyramids, and  an edgeedge with one S(2)CuBiPt2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 17-86°. In the second S site, S(2) is bonded to two equivalent Pt(1), one Cu(1), and one Bi(1) atom to form distorted SCuBiPt2 trigonal pyramids that share corners with two equivalent Pt(1)Bi2S4 octahedra, corners with three equivalent S(3)Cu2BiPt tetrahedra, corners with three equivalent S(1)CuBi2Pt tetrahedra, corners with two equivalent S(2)CuBiPt2 trigonal pyramids,  an edgeedge with one S(3)Cu2BiPt tetrahedra, and  an edgeedge with one S(1)CuBi2Pt tetrahedra. The corner-sharing octahedral tilt angles are 87°. In the third S site, S(3) is bonded to one Pt(1), two equivalent Cu(1), and one Bi(1) atom to form SCu2BiPt tetrahedra that share corners with two equivalent Pt(1)Bi2S4 octahedra, corners with two equivalent S(3)Cu2BiPt tetrahedra, corners with five equivalent S(1)CuBi2Pt tetrahedra, corners with three equivalent S(2)CuBiPt2 trigonal pyramids, and  an edgeedge with one S(2)CuBiPt2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 17-86°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBiPtS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.950
_cell_length_b   7.739
_cell_length_c   12.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.621
_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
  Cu  Cu0  1  0.473  0.885  0.441  1.0
  Cu  Cu1  1  0.973  0.615  0.559  1.0
  Cu  Cu2  1  0.527  0.385  0.059  1.0
  Cu  Cu3  1  0.027  0.115  0.941  1.0
  Bi  Bi4  1  0.406  0.884  0.132  1.0
  Bi  Bi5  1  0.906  0.616  0.868  1.0
  Bi  Bi6  1  0.594  0.384  0.368  1.0
  Bi  Bi7  1  0.094  0.116  0.632  1.0
  Pt  Pt8  1  0.005  0.636  0.249  1.0
  Pt  Pt9  1  0.505  0.864  0.751  1.0
  Pt  Pt10  1  0.995  0.136  0.251  1.0
  Pt  Pt11  1  0.495  0.364  0.749  1.0
  S  S12  1  0.761  0.631  0.089  1.0
  S  S13  1  0.261  0.869  0.911  1.0
  S  S14  1  0.239  0.131  0.411  1.0
  S  S15  1  0.739  0.369  0.589  1.0
  S  S16  1  0.761  0.884  0.297  1.0
  S  S17  1  0.261  0.616  0.703  1.0
  S  S18  1  0.239  0.384  0.203  1.0
  S  S19  1  0.739  0.116  0.797  1.0
  S  S20  1  0.234  0.639  0.412  1.0
  S  S21  1  0.734  0.861  0.588  1.0
  S  S22  1  0.766  0.139  0.088  1.0
  S  S23  1  0.266  0.361  0.912  1.0
[/CIF]
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