The material structure described by Cu11Sb4S13 crystallizes in the monoclinic Cm space group. There are seven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one S(1), one S(3), and one S(4) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(2), one S(3), and one S(8) atom. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(5) atoms. In the fourth Cu site, Cu(4) is bonded to one S(1), one S(4), one S(5), and one S(7) atom to form corner-sharing CuS4 tetrahedra. In the fifth Cu site, Cu(5) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(6) atoms. In the sixth Cu site, Cu(6) is bonded to one S(4), one S(6), one S(7), and one S(8) atom to form corner-sharing CuS4 tetrahedra. In the seventh Cu site, Cu(7) is bonded in a distorted trigonal planar geometry to one S(3), one S(5), and one S(7) atom. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one S(1), one S(6), and one S(7) atom. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(4) atoms. In the third Sb site, Sb(3) is bonded in a 3-coordinate geometry to one S(8) and two equivalent S(5) atoms. There are eight inequivalent S sites. In the first S site, S(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Sb(2) atom. In the second S site, S(3) is bonded to one Cu(2), one Cu(5), two equivalent Cu(1), and two equivalent Cu(7) atoms to form corner-sharing SCu6 octahedra. In the third S site, S(4) is bonded to one Cu(1), one Cu(4), one Cu(6), and one Sb(2) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(3)Cu6 octahedra,  a cornercorner with one S(4)Cu3Sb tetrahedra,  a cornercorner with one S(8)Cu3Sb tetrahedra, and corners with two equivalent S(7)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth S site, S(5) is bonded in a distorted see-saw-like geometry to one Cu(3), one Cu(4), one Cu(7), and one Sb(3) atom. In the fifth S site, S(6) is bonded in a trigonal non-coplanar geometry to one Cu(5), one Cu(6), and one Sb(1) atom. In the sixth S site, S(7) is bonded to one Cu(4), one Cu(6), one Cu(7), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(3)Cu6 octahedra,  a cornercorner with one S(8)Cu3Sb tetrahedra, and corners with two equivalent S(4)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the seventh S site, S(8) is bonded to one Cu(2), two equivalent Cu(6), and one Sb(3) atom to form distorted SCu3Sb tetrahedra that share  a cornercorner with one S(3)Cu6 octahedra, corners with two equivalent S(4)Cu3Sb tetrahedra, and corners with two equivalent S(7)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the eighth S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(4), and one Sb(1) atom. is represented by the CIF card [CIF]
data_Cu11Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.911
_cell_length_b   8.911
_cell_length_c   9.099
_cell_angle_alpha   69.303
_cell_angle_beta   69.303
_cell_angle_gamma   106.039
_symmetry_Int_Tables_number   1
_cell_volume   561.945
_cell_formula_units_Z   1
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  0.778  0.997  0.232  1.0
  Cu  Cu1  1  0.795  0.795  0.985  1.0
  Cu  Cu2  1  0.289  0.289  0.389  1.0
  Cu  Cu3  1  0.997  0.778  0.232  1.0
  Cu  Cu4  1  0.250  0.745  0.493  1.0
  Cu  Cu5  1  0.745  0.250  0.493  1.0
  Cu  Cu6  1  0.228  0.228  0.977  1.0
  Cu  Cu7  1  0.491  0.745  0.756  1.0
  Cu  Cu8  1  0.745  0.491  0.756  1.0
  Cu  Cu9  1  0.221  0.996  0.774  1.0
  Cu  Cu10  1  0.996  0.221  0.774  1.0
  Sb  Sb11  1  0.533  0.996  0.008  1.0
  Sb  Sb12  1  0.468  0.468  0.545  1.0
  Sb  Sb13  1  0.975  0.975  0.469  1.0
  Sb  Sb14  1  0.996  0.533  0.008  1.0
  S  S15  1  0.234  0.749  0.248  1.0
  S  S16  1  0.749  0.234  0.248  1.0
  S  S17  1  0.542  0.542  0.233  1.0
  S  S18  1  0.002  0.002  0.002  1.0
  S  S19  1  0.518  0.778  0.485  1.0
  S  S20  1  0.778  0.518  0.485  1.0
  S  S21  1  0.992  0.233  0.525  1.0
  S  S22  1  0.233  0.992  0.525  1.0
  S  S23  1  0.253  0.476  0.998  1.0
  S  S24  1  0.476  0.253  0.998  1.0
  S  S25  1  0.004  0.486  0.749  1.0
  S  S26  1  0.486  0.004  0.749  1.0
  S  S27  1  0.737  0.737  0.783  1.0
[/CIF]
.
The material structure described by Cu11Sb4S13 crystallizes in the monoclinic Cm space group. There are seven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one S(1), one S(3), and one S(4) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(2), one S(3), and one S(8) atom. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(5) atoms. In the fourth Cu site, Cu(4) is bonded to one S(1), one S(4), one S(5), and one S(7) atom to form corner-sharing CuS4 tetrahedra. In the fifth Cu site, Cu(5) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(6) atoms. In the sixth Cu site, Cu(6) is bonded to one S(4), one S(6), one S(7), and one S(8) atom to form corner-sharing CuS4 tetrahedra. In the seventh Cu site, Cu(7) is bonded in a distorted trigonal planar geometry to one S(3), one S(5), and one S(7) atom. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to one S(1), one S(6), and one S(7) atom. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(4) atoms. In the third Sb site, Sb(3) is bonded in a 3-coordinate geometry to one S(8) and two equivalent S(5) atoms. There are eight inequivalent S sites. In the first S site, S(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Sb(2) atom. In the second S site, S(3) is bonded to one Cu(2), one Cu(5), two equivalent Cu(1), and two equivalent Cu(7) atoms to form corner-sharing SCu6 octahedra. In the third S site, S(4) is bonded to one Cu(1), one Cu(4), one Cu(6), and one Sb(2) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(3)Cu6 octahedra,  a cornercorner with one S(4)Cu3Sb tetrahedra,  a cornercorner with one S(8)Cu3Sb tetrahedra, and corners with two equivalent S(7)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth S site, S(5) is bonded in a distorted see-saw-like geometry to one Cu(3), one Cu(4), one Cu(7), and one Sb(3) atom. In the fifth S site, S(6) is bonded in a trigonal non-coplanar geometry to one Cu(5), one Cu(6), and one Sb(1) atom. In the sixth S site, S(7) is bonded to one Cu(4), one Cu(6), one Cu(7), and one Sb(1) atom to form SCu3Sb tetrahedra that share  a cornercorner with one S(3)Cu6 octahedra,  a cornercorner with one S(8)Cu3Sb tetrahedra, and corners with two equivalent S(4)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the seventh S site, S(8) is bonded to one Cu(2), two equivalent Cu(6), and one Sb(3) atom to form distorted SCu3Sb tetrahedra that share  a cornercorner with one S(3)Cu6 octahedra, corners with two equivalent S(4)Cu3Sb tetrahedra, and corners with two equivalent S(7)Cu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the eighth S site, S(1) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(4), and one Sb(1) atom. is represented by the CIF card [CIF]
data_Cu11Sb4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.911
_cell_length_b   8.911
_cell_length_c   9.099
_cell_angle_alpha   69.303
_cell_angle_beta   69.303
_cell_angle_gamma   106.039
_symmetry_Int_Tables_number   1
_cell_volume   561.945
_cell_formula_units_Z   1
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  0.778  0.997  0.232  1.0
  Cu  Cu1  1  0.795  0.795  0.985  1.0
  Cu  Cu2  1  0.289  0.289  0.389  1.0
  Cu  Cu3  1  0.997  0.778  0.232  1.0
  Cu  Cu4  1  0.250  0.745  0.493  1.0
  Cu  Cu5  1  0.745  0.250  0.493  1.0
  Cu  Cu6  1  0.228  0.228  0.977  1.0
  Cu  Cu7  1  0.491  0.745  0.756  1.0
  Cu  Cu8  1  0.745  0.491  0.756  1.0
  Cu  Cu9  1  0.221  0.996  0.774  1.0
  Cu  Cu10  1  0.996  0.221  0.774  1.0
  Sb  Sb11  1  0.533  0.996  0.008  1.0
  Sb  Sb12  1  0.468  0.468  0.545  1.0
  Sb  Sb13  1  0.975  0.975  0.469  1.0
  Sb  Sb14  1  0.996  0.533  0.008  1.0
  S  S15  1  0.234  0.749  0.248  1.0
  S  S16  1  0.749  0.234  0.248  1.0
  S  S17  1  0.542  0.542  0.233  1.0
  S  S18  1  0.002  0.002  0.002  1.0
  S  S19  1  0.518  0.778  0.485  1.0
  S  S20  1  0.778  0.518  0.485  1.0
  S  S21  1  0.992  0.233  0.525  1.0
  S  S22  1  0.233  0.992  0.525  1.0
  S  S23  1  0.253  0.476  0.998  1.0
  S  S24  1  0.476  0.253  0.998  1.0
  S  S25  1  0.004  0.486  0.749  1.0
  S  S26  1  0.486  0.004  0.749  1.0
  S  S27  1  0.737  0.737  0.783  1.0
[/CIF]
.