The compound described by Cu8SiS6 crystallizes in the orthorhombic Pmn2_1 space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(1), one S(5), and two equivalent S(4) atoms. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one S(3), one S(4), and one S(5) atom. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(4), and one S(5) atom. In the fifth Cu site, Cu(5) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(4) atom. Si(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(4) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(2), two equivalent Cu(4), and two equivalent Cu(5) atoms. In the second S site, S(2) is bonded in a tetrahedral geometry to one Cu(1), two equivalent Cu(5), and one Si(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cu(1), two equivalent Cu(3), two equivalent Cu(4), and one Si(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cu(2), one Cu(3), one Cu(4), one Cu(5), and one Si(1) atom. In the fifth S site, S(5) is bonded in a distorted trigonal bipyramidal geometry to one Cu(2), two equivalent Cu(3), and two equivalent Cu(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu8SiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.892
_cell_length_b   7.006
_cell_length_c   9.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.982
_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  0.273  0.000  0.477  1.0
  Cu  Cu1  1  0.727  0.500  0.977  1.0
  Cu  Cu2  1  0.604  0.500  0.532  1.0
  Cu  Cu3  1  0.396  0.000  0.032  1.0
  Cu  Cu4  1  0.846  0.209  0.153  1.0
  Cu  Cu5  1  0.154  0.291  0.653  1.0
  Cu  Cu6  1  0.154  0.709  0.653  1.0
  Cu  Cu7  1  0.846  0.791  0.153  1.0
  Cu  Cu8  1  0.888  0.207  0.854  1.0
  Cu  Cu9  1  0.112  0.293  0.354  1.0
  Cu  Cu10  1  0.112  0.707  0.354  1.0
  Cu  Cu11  1  0.888  0.793  0.854  1.0
  Cu  Cu12  1  0.475  0.203  0.260  1.0
  Cu  Cu13  1  0.525  0.297  0.760  1.0
  Cu  Cu14  1  0.525  0.703  0.760  1.0
  Cu  Cu15  1  0.475  0.797  0.260  1.0
  Si  Si16  1  0.749  0.000  0.511  1.0
  Si  Si17  1  0.251  0.500  0.011  1.0
  S  S18  1  0.787  0.500  0.745  1.0
  S  S19  1  0.213  0.000  0.245  1.0
  S  S20  1  0.494  0.500  0.144  1.0
  S  S21  1  0.506  0.000  0.644  1.0
  S  S22  1  0.004  0.500  0.146  1.0
  S  S23  1  0.996  0.000  0.646  1.0
  S  S24  1  0.246  0.245  0.892  1.0
  S  S25  1  0.754  0.255  0.392  1.0
  S  S26  1  0.754  0.745  0.392  1.0
  S  S27  1  0.246  0.755  0.892  1.0
  S  S28  1  0.729  0.000  0.000  1.0
  S  S29  1  0.271  0.500  0.500  1.0
[/CIF]
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The compound described by Cu8SiS6 crystallizes in the orthorhombic Pmn2_1 space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(1), one S(5), and two equivalent S(4) atoms. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one S(3), one S(4), and one S(5) atom. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(4), and one S(5) atom. In the fifth Cu site, Cu(5) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(4) atom. Si(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(4) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(2), two equivalent Cu(4), and two equivalent Cu(5) atoms. In the second S site, S(2) is bonded in a tetrahedral geometry to one Cu(1), two equivalent Cu(5), and one Si(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Cu(1), two equivalent Cu(3), two equivalent Cu(4), and one Si(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Cu(2), one Cu(3), one Cu(4), one Cu(5), and one Si(1) atom. In the fifth S site, S(5) is bonded in a distorted trigonal bipyramidal geometry to one Cu(2), two equivalent Cu(3), and two equivalent Cu(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu8SiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.892
_cell_length_b   7.006
_cell_length_c   9.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   466.982
_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  0.273  0.000  0.477  1.0
  Cu  Cu1  1  0.727  0.500  0.977  1.0
  Cu  Cu2  1  0.604  0.500  0.532  1.0
  Cu  Cu3  1  0.396  0.000  0.032  1.0
  Cu  Cu4  1  0.846  0.209  0.153  1.0
  Cu  Cu5  1  0.154  0.291  0.653  1.0
  Cu  Cu6  1  0.154  0.709  0.653  1.0
  Cu  Cu7  1  0.846  0.791  0.153  1.0
  Cu  Cu8  1  0.888  0.207  0.854  1.0
  Cu  Cu9  1  0.112  0.293  0.354  1.0
  Cu  Cu10  1  0.112  0.707  0.354  1.0
  Cu  Cu11  1  0.888  0.793  0.854  1.0
  Cu  Cu12  1  0.475  0.203  0.260  1.0
  Cu  Cu13  1  0.525  0.297  0.760  1.0
  Cu  Cu14  1  0.525  0.703  0.760  1.0
  Cu  Cu15  1  0.475  0.797  0.260  1.0
  Si  Si16  1  0.749  0.000  0.511  1.0
  Si  Si17  1  0.251  0.500  0.011  1.0
  S  S18  1  0.787  0.500  0.745  1.0
  S  S19  1  0.213  0.000  0.245  1.0
  S  S20  1  0.494  0.500  0.144  1.0
  S  S21  1  0.506  0.000  0.644  1.0
  S  S22  1  0.004  0.500  0.146  1.0
  S  S23  1  0.996  0.000  0.646  1.0
  S  S24  1  0.246  0.245  0.892  1.0
  S  S25  1  0.754  0.255  0.392  1.0
  S  S26  1  0.754  0.745  0.392  1.0
  S  S27  1  0.246  0.755  0.892  1.0
  S  S28  1  0.729  0.000  0.000  1.0
  S  S29  1  0.271  0.500  0.500  1.0
[/CIF]
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