The material described by Cu3SbS3 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 3-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(3) atoms. Sb(1) is bonded in a distorted trigonal non-coplanar 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 in a 5-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and one Sb(1) atom. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sb(1) atom to form distorted corner-sharing SCu3Sb trigonal pyramids. In the third S site, S(3) is bonded to one Cu(1), two equivalent Cu(3), and one Sb(1) atom to form distorted corner-sharing SCu3Sb tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3SbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.541
_cell_length_b   8.099
_cell_length_c   10.269
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   544.030
_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  0.988  0.076  0.467  1.0
  Cu  Cu1  1  0.488  0.424  0.533  1.0
  Cu  Cu2  1  0.512  0.924  0.967  1.0
  Cu  Cu3  1  0.012  0.576  0.033  1.0
  Cu  Cu4  1  0.130  0.368  0.412  1.0
  Cu  Cu5  1  0.630  0.132  0.588  1.0
  Cu  Cu6  1  0.870  0.868  0.088  1.0
  Cu  Cu7  1  0.370  0.632  0.912  1.0
  Cu  Cu8  1  0.055  0.169  0.094  1.0
  Cu  Cu9  1  0.555  0.331  0.906  1.0
  Cu  Cu10  1  0.945  0.669  0.406  1.0
  Cu  Cu11  1  0.445  0.831  0.594  1.0
  Sb  Sb12  1  0.886  0.725  0.736  1.0
  Sb  Sb13  1  0.386  0.775  0.264  1.0
  Sb  Sb14  1  0.114  0.225  0.764  1.0
  Sb  Sb15  1  0.614  0.275  0.236  1.0
  S  S16  1  0.602  0.682  0.074  1.0
  S  S17  1  0.102  0.818  0.926  1.0
  S  S18  1  0.898  0.318  0.574  1.0
  S  S19  1  0.398  0.182  0.426  1.0
  S  S20  1  0.875  0.050  0.255  1.0
  S  S21  1  0.375  0.450  0.745  1.0
  S  S22  1  0.125  0.550  0.245  1.0
  S  S23  1  0.625  0.950  0.755  1.0
  S  S24  1  0.398  0.162  0.055  1.0
  S  S25  1  0.898  0.338  0.945  1.0
  S  S26  1  0.602  0.662  0.445  1.0
  S  S27  1  0.102  0.838  0.555  1.0
[/CIF]
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The material described by Cu3SbS3 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 3-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(3) atoms. Sb(1) is bonded in a distorted trigonal non-coplanar 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 in a 5-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and one Sb(1) atom. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Cu(3), and one Sb(1) atom to form distorted corner-sharing SCu3Sb trigonal pyramids. In the third S site, S(3) is bonded to one Cu(1), two equivalent Cu(3), and one Sb(1) atom to form distorted corner-sharing SCu3Sb tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3SbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.541
_cell_length_b   8.099
_cell_length_c   10.269
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   544.030
_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  0.988  0.076  0.467  1.0
  Cu  Cu1  1  0.488  0.424  0.533  1.0
  Cu  Cu2  1  0.512  0.924  0.967  1.0
  Cu  Cu3  1  0.012  0.576  0.033  1.0
  Cu  Cu4  1  0.130  0.368  0.412  1.0
  Cu  Cu5  1  0.630  0.132  0.588  1.0
  Cu  Cu6  1  0.870  0.868  0.088  1.0
  Cu  Cu7  1  0.370  0.632  0.912  1.0
  Cu  Cu8  1  0.055  0.169  0.094  1.0
  Cu  Cu9  1  0.555  0.331  0.906  1.0
  Cu  Cu10  1  0.945  0.669  0.406  1.0
  Cu  Cu11  1  0.445  0.831  0.594  1.0
  Sb  Sb12  1  0.886  0.725  0.736  1.0
  Sb  Sb13  1  0.386  0.775  0.264  1.0
  Sb  Sb14  1  0.114  0.225  0.764  1.0
  Sb  Sb15  1  0.614  0.275  0.236  1.0
  S  S16  1  0.602  0.682  0.074  1.0
  S  S17  1  0.102  0.818  0.926  1.0
  S  S18  1  0.898  0.318  0.574  1.0
  S  S19  1  0.398  0.182  0.426  1.0
  S  S20  1  0.875  0.050  0.255  1.0
  S  S21  1  0.375  0.450  0.745  1.0
  S  S22  1  0.125  0.550  0.245  1.0
  S  S23  1  0.625  0.950  0.755  1.0
  S  S24  1  0.398  0.162  0.055  1.0
  S  S25  1  0.898  0.338  0.945  1.0
  S  S26  1  0.602  0.662  0.445  1.0
  S  S27  1  0.102  0.838  0.555  1.0
[/CIF]
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