The material structure described by Cu8GeS6 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 distorted bent 150 degrees geometry to one S(4) and one S(5) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(5) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one S(5) atom. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In the fifth Cu site, Cu(5) is bonded to one S(1), one S(5), and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Ge(1)S4 tetrahedra. Ge(1) is bonded to one S(3), one S(4), and two equivalent S(2) atoms to form GeS4 tetrahedra that share corners with two equivalent Cu(5)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Cu(5), two equivalent Cu(3), and two equivalent Cu(4) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cu(2), one Cu(3), one Cu(4), one Cu(5), and one Ge(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cu(3), two equivalent Cu(4), and one Ge(1) atom. In the fourth S site, S(4) is bonded in a distorted trigonal pyramidal geometry to one Cu(1), two equivalent Cu(2), and one Ge(1) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(5), two equivalent Cu(2), and two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_Cu8GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.967
_cell_length_b   7.037
_cell_length_c   9.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.407
_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  0.301  0.000  0.461  1.0
  Cu  Cu1  1  0.699  0.500  0.961  1.0
  Cu  Cu2  1  0.481  0.798  0.257  1.0
  Cu  Cu3  1  0.519  0.702  0.757  1.0
  Cu  Cu4  1  0.519  0.298  0.757  1.0
  Cu  Cu5  1  0.481  0.202  0.257  1.0
  Cu  Cu6  1  0.882  0.793  0.858  1.0
  Cu  Cu7  1  0.118  0.707  0.358  1.0
  Cu  Cu8  1  0.118  0.293  0.358  1.0
  Cu  Cu9  1  0.882  0.207  0.858  1.0
  Cu  Cu10  1  0.834  0.768  0.137  1.0
  Cu  Cu11  1  0.166  0.732  0.637  1.0
  Cu  Cu12  1  0.166  0.268  0.637  1.0
  Cu  Cu13  1  0.834  0.232  0.137  1.0
  Cu  Cu14  1  0.390  0.000  0.028  1.0
  Cu  Cu15  1  0.610  0.500  0.528  1.0
  Ge  Ge16  1  0.249  0.500  0.010  1.0
  Ge  Ge17  1  0.751  0.000  0.510  1.0
  S  S18  1  0.277  0.500  0.506  1.0
  S  S19  1  0.723  0.000  0.006  1.0
  S  S20  1  0.243  0.762  0.887  1.0
  S  S21  1  0.757  0.738  0.387  1.0
  S  S22  1  0.757  0.262  0.387  1.0
  S  S23  1  0.243  0.238  0.887  1.0
  S  S24  1  0.990  0.000  0.662  1.0
  S  S25  1  0.010  0.500  0.162  1.0
  S  S26  1  0.495  0.000  0.644  1.0
  S  S27  1  0.505  0.500  0.144  1.0
  S  S28  1  0.218  0.000  0.242  1.0
  S  S29  1  0.782  0.500  0.742  1.0
[/CIF]
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The material structure described by Cu8GeS6 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 distorted bent 150 degrees geometry to one S(4) and one S(5) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(5) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one S(5) atom. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In the fifth Cu site, Cu(5) is bonded to one S(1), one S(5), and two equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Ge(1)S4 tetrahedra. Ge(1) is bonded to one S(3), one S(4), and two equivalent S(2) atoms to form GeS4 tetrahedra that share corners with two equivalent Cu(5)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Cu(5), two equivalent Cu(3), and two equivalent Cu(4) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cu(2), one Cu(3), one Cu(4), one Cu(5), and one Ge(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Cu(3), two equivalent Cu(4), and one Ge(1) atom. In the fourth S site, S(4) is bonded in a distorted trigonal pyramidal geometry to one Cu(1), two equivalent Cu(2), and one Ge(1) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(5), two equivalent Cu(2), and two equivalent Cu(3) atoms. is represented by the CIF file [CIF]
data_Cu8GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.967
_cell_length_b   7.037
_cell_length_c   9.819
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.407
_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  0.301  0.000  0.461  1.0
  Cu  Cu1  1  0.699  0.500  0.961  1.0
  Cu  Cu2  1  0.481  0.798  0.257  1.0
  Cu  Cu3  1  0.519  0.702  0.757  1.0
  Cu  Cu4  1  0.519  0.298  0.757  1.0
  Cu  Cu5  1  0.481  0.202  0.257  1.0
  Cu  Cu6  1  0.882  0.793  0.858  1.0
  Cu  Cu7  1  0.118  0.707  0.358  1.0
  Cu  Cu8  1  0.118  0.293  0.358  1.0
  Cu  Cu9  1  0.882  0.207  0.858  1.0
  Cu  Cu10  1  0.834  0.768  0.137  1.0
  Cu  Cu11  1  0.166  0.732  0.637  1.0
  Cu  Cu12  1  0.166  0.268  0.637  1.0
  Cu  Cu13  1  0.834  0.232  0.137  1.0
  Cu  Cu14  1  0.390  0.000  0.028  1.0
  Cu  Cu15  1  0.610  0.500  0.528  1.0
  Ge  Ge16  1  0.249  0.500  0.010  1.0
  Ge  Ge17  1  0.751  0.000  0.510  1.0
  S  S18  1  0.277  0.500  0.506  1.0
  S  S19  1  0.723  0.000  0.006  1.0
  S  S20  1  0.243  0.762  0.887  1.0
  S  S21  1  0.757  0.738  0.387  1.0
  S  S22  1  0.757  0.262  0.387  1.0
  S  S23  1  0.243  0.238  0.887  1.0
  S  S24  1  0.990  0.000  0.662  1.0
  S  S25  1  0.010  0.500  0.162  1.0
  S  S26  1  0.495  0.000  0.644  1.0
  S  S27  1  0.505  0.500  0.144  1.0
  S  S28  1  0.218  0.000  0.242  1.0
  S  S29  1  0.782  0.500  0.742  1.0
[/CIF]
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