The material structure described by Cu3BiS3 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one S(1) and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one S(1) and two equivalent S(3) atoms. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(3) atom. Bi(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Bi(1) atom to form distorted corner-sharing SCu3Bi trigonal pyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Cu(3), two equivalent Cu(1), and one Bi(1) atom. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(2), and one Bi(1) atom to form distorted corner-sharing SCu3Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3BiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.766
_cell_length_b   7.744
_cell_length_c   10.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   547.008
_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  0.860  0.649  0.598  1.0
  Cu  Cu1  1  0.360  0.851  0.402  1.0
  Cu  Cu2  1  0.140  0.149  0.902  1.0
  Cu  Cu3  1  0.640  0.351  0.098  1.0
  Cu  Cu4  1  0.924  0.812  0.897  1.0
  Cu  Cu5  1  0.424  0.688  0.103  1.0
  Cu  Cu6  1  0.076  0.312  0.603  1.0
  Cu  Cu7  1  0.576  0.188  0.397  1.0
  Cu  Cu8  1  0.026  0.942  0.536  1.0
  Cu  Cu9  1  0.526  0.558  0.464  1.0
  Cu  Cu10  1  0.974  0.442  0.964  1.0
  Cu  Cu11  1  0.474  0.058  0.036  1.0
  Bi  Bi12  1  0.370  0.695  0.756  1.0
  Bi  Bi13  1  0.870  0.805  0.244  1.0
  Bi  Bi14  1  0.630  0.195  0.744  1.0
  Bi  Bi15  1  0.130  0.305  0.256  1.0
  S  S16  1  0.108  0.946  0.748  1.0
  S  S17  1  0.608  0.554  0.252  1.0
  S  S18  1  0.892  0.446  0.752  1.0
  S  S19  1  0.392  0.054  0.248  1.0
  S  S20  1  0.586  0.819  0.569  1.0
  S  S21  1  0.086  0.681  0.431  1.0
  S  S22  1  0.414  0.319  0.931  1.0
  S  S23  1  0.914  0.181  0.069  1.0
  S  S24  1  0.595  0.821  0.938  1.0
  S  S25  1  0.095  0.679  0.062  1.0
  S  S26  1  0.405  0.321  0.562  1.0
  S  S27  1  0.905  0.179  0.438  1.0
[/CIF]
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The material structure described by Cu3BiS3 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one S(1) and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a trigonal planar geometry to one S(1) and two equivalent S(3) atoms. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(3) atom. Bi(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Bi(1) atom to form distorted corner-sharing SCu3Bi trigonal pyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Cu(3), two equivalent Cu(1), and one Bi(1) atom. In the third S site, S(3) is bonded to one Cu(3), two equivalent Cu(2), and one Bi(1) atom to form distorted corner-sharing SCu3Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3BiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.766
_cell_length_b   7.744
_cell_length_c   10.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   547.008
_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  0.860  0.649  0.598  1.0
  Cu  Cu1  1  0.360  0.851  0.402  1.0
  Cu  Cu2  1  0.140  0.149  0.902  1.0
  Cu  Cu3  1  0.640  0.351  0.098  1.0
  Cu  Cu4  1  0.924  0.812  0.897  1.0
  Cu  Cu5  1  0.424  0.688  0.103  1.0
  Cu  Cu6  1  0.076  0.312  0.603  1.0
  Cu  Cu7  1  0.576  0.188  0.397  1.0
  Cu  Cu8  1  0.026  0.942  0.536  1.0
  Cu  Cu9  1  0.526  0.558  0.464  1.0
  Cu  Cu10  1  0.974  0.442  0.964  1.0
  Cu  Cu11  1  0.474  0.058  0.036  1.0
  Bi  Bi12  1  0.370  0.695  0.756  1.0
  Bi  Bi13  1  0.870  0.805  0.244  1.0
  Bi  Bi14  1  0.630  0.195  0.744  1.0
  Bi  Bi15  1  0.130  0.305  0.256  1.0
  S  S16  1  0.108  0.946  0.748  1.0
  S  S17  1  0.608  0.554  0.252  1.0
  S  S18  1  0.892  0.446  0.752  1.0
  S  S19  1  0.392  0.054  0.248  1.0
  S  S20  1  0.586  0.819  0.569  1.0
  S  S21  1  0.086  0.681  0.431  1.0
  S  S22  1  0.414  0.319  0.931  1.0
  S  S23  1  0.914  0.181  0.069  1.0
  S  S24  1  0.595  0.821  0.938  1.0
  S  S25  1  0.095  0.679  0.062  1.0
  S  S26  1  0.405  0.321  0.562  1.0
  S  S27  1  0.905  0.179  0.438  1.0
[/CIF]
.