The compound described by Ca5Sn3S11 crystallizes in the triclinic P-1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), one S(6), and one S(8) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(3), one S(5), one S(6), and one S(8) atom. In the third Ca site, Ca(3) is bonded to one S(1), one S(11), one S(2), one S(4), one S(6), and one S(8) atom to form distorted CaS6 octahedra that share corners with two equivalent Ca(4)S6 octahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, and corners with two equivalent Sn(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-66°. In the fourth Ca site, Ca(4) is bonded to one S(10), one S(11), one S(2), one S(3), and two equivalent S(9) atoms to form CaS6 octahedra that share corners with two equivalent Ca(3)S6 octahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with four equivalent Sn(3)S4 tetrahedra, and  an edgeedge with one Ca(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-66°. In the fifth Ca site, Ca(5) is bonded in a 6-coordinate geometry to one S(4), one S(5), two equivalent S(1), and two equivalent S(7) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1), one S(10), one S(11), and one S(7) atom to form distorted SnS4 tetrahedra that share corners with two equivalent Ca(3)S6 octahedra, corners with two equivalent Ca(4)S6 octahedra, and  a cornercorner with one Sn(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-76°. In the second Sn site, Sn(2) is bonded to one S(4), one S(5), one S(7), and one S(8) atom to form SnS4 tetrahedra that share corners with two equivalent Ca(3)S6 octahedra and  a cornercorner with one Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the third Sn site, Sn(3) is bonded to one S(2), one S(3), one S(6), and one S(9) atom to form SnS4 tetrahedra that share corners with two equivalent Ca(3)S6 octahedra and corners with four equivalent Ca(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-76°. There are eleven inequivalent S sites. In the first S site, S(1) is bonded to one Ca(2), one Ca(3), two equivalent Ca(5), and one Sn(1) atom to form distorted SCa4Sn square pyramids that share  a cornercorner with one S(2)Ca3Sn tetrahedra,  a cornercorner with one S(3)Ca3Sn tetrahedra,  a cornercorner with one S(4)Ca3Sn tetrahedra,  a cornercorner with one S(5)Ca3Sn tetrahedra,  an edgeedge with one S(1)Ca4Sn square pyramid,  an edgeedge with one S(4)Ca3Sn tetrahedra,  an edgeedge with one S(5)Ca3Sn tetrahedra, and  an edgeedge with one S(6)Ca3Sn trigonal pyramid. In the second S site, S(2) is bonded to one Ca(1), one Ca(3), one Ca(4), and one Sn(3) atom to form SCa3Sn tetrahedra that share  a cornercorner with one S(1)Ca4Sn square pyramid,  a cornercorner with one S(3)Ca3Sn tetrahedra,  a cornercorner with one S(5)Ca3Sn tetrahedra, corners with three equivalent S(6)Ca3Sn trigonal pyramids,  an edgeedge with one S(3)Ca3Sn tetrahedra, and  an edgeedge with one S(4)Ca3Sn tetrahedra. In the third S site, S(3) is bonded to one Ca(1), one Ca(2), one Ca(4), and one Sn(3) atom to form SCa3Sn tetrahedra that share  a cornercorner with one S(1)Ca4Sn square pyramid,  a cornercorner with one S(2)Ca3Sn tetrahedra,  a cornercorner with one S(4)Ca3Sn tetrahedra, corners with three equivalent S(6)Ca3Sn trigonal pyramids,  an edgeedge with one S(2)Ca3Sn tetrahedra, and  an edgeedge with one S(5)Ca3Sn tetrahedra. In the fourth S site, S(4) is bonded to one Ca(1), one Ca(3), one Ca(5), and one Sn(2) atom to form SCa3Sn tetrahedra that share  a cornercorner with one S(1)Ca4Sn square pyramid,  a cornercorner with one S(3)Ca3Sn tetrahedra,  a cornercorner with one S(5)Ca3Sn tetrahedra, corners with two equivalent S(6)Ca3Sn trigonal pyramids,  an edgeedge with one S(1)Ca4Sn square pyramid,  an edgeedge with one S(2)Ca3Sn tetrahedra, and  an edgeedge with one S(5)Ca3Sn tetrahedra. In the fifth S site, S(5) is bonded to one Ca(1), one Ca(2), one Ca(5), and one Sn(2) atom to form distorted SCa3Sn tetrahedra that share  a cornercorner with one S(1)Ca4Sn square pyramid,  a cornercorner with one S(2)Ca3Sn tetrahedra,  a cornercorner with one S(4)Ca3Sn tetrahedra, corners with two equivalent S(6)Ca3Sn trigonal pyramids,  an edgeedge with one S(1)Ca4Sn square pyramid,  an edgeedge with one S(3)Ca3Sn tetrahedra, and  an edgeedge with one S(4)Ca3Sn tetrahedra. In the sixth S site, S(6) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Sn(3) atom to form SCa3Sn trigonal pyramids that share corners with two equivalent S(4)Ca3Sn tetrahedra, corners with two equivalent S(5)Ca3Sn tetrahedra, corners with three equivalent S(2)Ca3Sn tetrahedra, corners with three equivalent S(3)Ca3Sn tetrahedra, and  an edgeedge with one S(1)Ca4Sn square pyramid. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(5), one Sn(1), and one Sn(2) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Sn(2) atom. In the ninth S site, S(9) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(4) and one Sn(3) atom. In the tenth S site, S(10) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one Sn(1) atom. In the eleventh S site, S(11) is bonded in a trigonal non-coplanar geometry to one Ca(3), one Ca(4), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Ca5Sn3S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.749
_cell_length_b   8.750
_cell_length_c   13.915
_cell_angle_alpha   84.229
_cell_angle_beta   85.140
_cell_angle_gamma   76.834
_symmetry_Int_Tables_number   1
_cell_volume   1029.933
_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
  Ca  Ca0  1  0.041  0.016  0.242  1.0
  Ca  Ca1  1  0.959  0.984  0.758  1.0
  Ca  Ca2  1  0.900  0.549  0.233  1.0
  Ca  Ca3  1  0.100  0.451  0.767  1.0
  Ca  Ca4  1  0.447  0.078  0.754  1.0
  Ca  Ca5  1  0.553  0.922  0.246  1.0
  Ca  Ca6  1  0.300  0.708  0.997  1.0
  Ca  Ca7  1  0.700  0.292  0.003  1.0
  Ca  Ca8  1  0.666  0.328  0.494  1.0
  Ca  Ca9  1  0.334  0.672  0.506  1.0
  Sn  Sn10  1  0.429  0.453  0.258  1.0
  Sn  Sn11  1  0.571  0.547  0.742  1.0
  Sn  Sn12  1  0.176  0.186  0.467  1.0
  Sn  Sn13  1  0.824  0.814  0.533  1.0
  Sn  Sn14  1  0.216  0.210  0.017  1.0
  Sn  Sn15  1  0.784  0.790  0.983  1.0
  S  S16  1  0.586  0.599  0.332  1.0
  S  S17  1  0.414  0.401  0.668  1.0
  S  S18  1  0.317  0.965  0.110  1.0
  S  S19  1  0.683  0.035  0.890  1.0
  S  S20  1  0.970  0.295  0.109  1.0
  S  S21  1  0.030  0.705  0.891  1.0
  S  S22  1  0.290  0.951  0.387  1.0
  S  S23  1  0.710  0.049  0.613  1.0
  S  S24  1  0.944  0.285  0.380  1.0
  S  S25  1  0.056  0.715  0.620  1.0
  S  S26  1  0.153  0.138  0.863  1.0
  S  S27  1  0.847  0.862  0.137  1.0
  S  S28  1  0.352  0.372  0.431  1.0
  S  S29  1  0.648  0.628  0.569  1.0
  S  S30  1  0.844  0.839  0.361  1.0
  S  S31  1  0.156  0.161  0.639  1.0
  S  S32  1  0.622  0.611  0.044  1.0
  S  S33  1  0.378  0.389  0.956  1.0
  S  S34  1  0.200  0.618  0.194  1.0
  S  S35  1  0.800  0.382  0.806  1.0
  S  S36  1  0.600  0.225  0.201  1.0
  S  S37  1  0.400  0.775  0.799  1.0
[/CIF]
.
The compound described by Ca5Sn3S11 crystallizes in the triclinic P-1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), one S(4), one S(5), one S(6), and one S(8) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(3), one S(5), one S(6), and one S(8) atom. In the third Ca site, Ca(3) is bonded to one S(1), one S(11), one S(2), one S(4), one S(6), and one S(8) atom to form distorted CaS6 octahedra that share corners with two equivalent Ca(4)S6 octahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, and corners with two equivalent Sn(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-66°. In the fourth Ca site, Ca(4) is bonded to one S(10), one S(11), one S(2), one S(3), and two equivalent S(9) atoms to form CaS6 octahedra that share corners with two equivalent Ca(3)S6 octahedra, corners with two equivalent Sn(1)S4 tetrahedra, corners with four equivalent Sn(3)S4 tetrahedra, and  an edgeedge with one Ca(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-66°. In the fifth Ca site, Ca(5) is bonded in a 6-coordinate geometry to one S(4), one S(5), two equivalent S(1), and two equivalent S(7) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1), one S(10), one S(11), and one S(7) atom to form distorted SnS4 tetrahedra that share corners with two equivalent Ca(3)S6 octahedra, corners with two equivalent Ca(4)S6 octahedra, and  a cornercorner with one Sn(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-76°. In the second Sn site, Sn(2) is bonded to one S(4), one S(5), one S(7), and one S(8) atom to form SnS4 tetrahedra that share corners with two equivalent Ca(3)S6 octahedra and  a cornercorner with one Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the third Sn site, Sn(3) is bonded to one S(2), one S(3), one S(6), and one S(9) atom to form SnS4 tetrahedra that share corners with two equivalent Ca(3)S6 octahedra and corners with four equivalent Ca(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-76°. There are eleven inequivalent S sites. In the first S site, S(1) is bonded to one Ca(2), one Ca(3), two equivalent Ca(5), and one Sn(1) atom to form distorted SCa4Sn square pyramids that share  a cornercorner with one S(2)Ca3Sn tetrahedra,  a cornercorner with one S(3)Ca3Sn tetrahedra,  a cornercorner with one S(4)Ca3Sn tetrahedra,  a cornercorner with one S(5)Ca3Sn tetrahedra,  an edgeedge with one S(1)Ca4Sn square pyramid,  an edgeedge with one S(4)Ca3Sn tetrahedra,  an edgeedge with one S(5)Ca3Sn tetrahedra, and  an edgeedge with one S(6)Ca3Sn trigonal pyramid. In the second S site, S(2) is bonded to one Ca(1), one Ca(3), one Ca(4), and one Sn(3) atom to form SCa3Sn tetrahedra that share  a cornercorner with one S(1)Ca4Sn square pyramid,  a cornercorner with one S(3)Ca3Sn tetrahedra,  a cornercorner with one S(5)Ca3Sn tetrahedra, corners with three equivalent S(6)Ca3Sn trigonal pyramids,  an edgeedge with one S(3)Ca3Sn tetrahedra, and  an edgeedge with one S(4)Ca3Sn tetrahedra. In the third S site, S(3) is bonded to one Ca(1), one Ca(2), one Ca(4), and one Sn(3) atom to form SCa3Sn tetrahedra that share  a cornercorner with one S(1)Ca4Sn square pyramid,  a cornercorner with one S(2)Ca3Sn tetrahedra,  a cornercorner with one S(4)Ca3Sn tetrahedra, corners with three equivalent S(6)Ca3Sn trigonal pyramids,  an edgeedge with one S(2)Ca3Sn tetrahedra, and  an edgeedge with one S(5)Ca3Sn tetrahedra. In the fourth S site, S(4) is bonded to one Ca(1), one Ca(3), one Ca(5), and one Sn(2) atom to form SCa3Sn tetrahedra that share  a cornercorner with one S(1)Ca4Sn square pyramid,  a cornercorner with one S(3)Ca3Sn tetrahedra,  a cornercorner with one S(5)Ca3Sn tetrahedra, corners with two equivalent S(6)Ca3Sn trigonal pyramids,  an edgeedge with one S(1)Ca4Sn square pyramid,  an edgeedge with one S(2)Ca3Sn tetrahedra, and  an edgeedge with one S(5)Ca3Sn tetrahedra. In the fifth S site, S(5) is bonded to one Ca(1), one Ca(2), one Ca(5), and one Sn(2) atom to form distorted SCa3Sn tetrahedra that share  a cornercorner with one S(1)Ca4Sn square pyramid,  a cornercorner with one S(2)Ca3Sn tetrahedra,  a cornercorner with one S(4)Ca3Sn tetrahedra, corners with two equivalent S(6)Ca3Sn trigonal pyramids,  an edgeedge with one S(1)Ca4Sn square pyramid,  an edgeedge with one S(3)Ca3Sn tetrahedra, and  an edgeedge with one S(4)Ca3Sn tetrahedra. In the sixth S site, S(6) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Sn(3) atom to form SCa3Sn trigonal pyramids that share corners with two equivalent S(4)Ca3Sn tetrahedra, corners with two equivalent S(5)Ca3Sn tetrahedra, corners with three equivalent S(2)Ca3Sn tetrahedra, corners with three equivalent S(3)Ca3Sn tetrahedra, and  an edgeedge with one S(1)Ca4Sn square pyramid. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(5), one Sn(1), and one Sn(2) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Sn(2) atom. In the ninth S site, S(9) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(4) and one Sn(3) atom. In the tenth S site, S(10) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(4), and one Sn(1) atom. In the eleventh S site, S(11) is bonded in a trigonal non-coplanar geometry to one Ca(3), one Ca(4), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Ca5Sn3S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.749
_cell_length_b   8.750
_cell_length_c   13.915
_cell_angle_alpha   84.229
_cell_angle_beta   85.140
_cell_angle_gamma   76.834
_symmetry_Int_Tables_number   1
_cell_volume   1029.933
_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
  Ca  Ca0  1  0.041  0.016  0.242  1.0
  Ca  Ca1  1  0.959  0.984  0.758  1.0
  Ca  Ca2  1  0.900  0.549  0.233  1.0
  Ca  Ca3  1  0.100  0.451  0.767  1.0
  Ca  Ca4  1  0.447  0.078  0.754  1.0
  Ca  Ca5  1  0.553  0.922  0.246  1.0
  Ca  Ca6  1  0.300  0.708  0.997  1.0
  Ca  Ca7  1  0.700  0.292  0.003  1.0
  Ca  Ca8  1  0.666  0.328  0.494  1.0
  Ca  Ca9  1  0.334  0.672  0.506  1.0
  Sn  Sn10  1  0.429  0.453  0.258  1.0
  Sn  Sn11  1  0.571  0.547  0.742  1.0
  Sn  Sn12  1  0.176  0.186  0.467  1.0
  Sn  Sn13  1  0.824  0.814  0.533  1.0
  Sn  Sn14  1  0.216  0.210  0.017  1.0
  Sn  Sn15  1  0.784  0.790  0.983  1.0
  S  S16  1  0.586  0.599  0.332  1.0
  S  S17  1  0.414  0.401  0.668  1.0
  S  S18  1  0.317  0.965  0.110  1.0
  S  S19  1  0.683  0.035  0.890  1.0
  S  S20  1  0.970  0.295  0.109  1.0
  S  S21  1  0.030  0.705  0.891  1.0
  S  S22  1  0.290  0.951  0.387  1.0
  S  S23  1  0.710  0.049  0.613  1.0
  S  S24  1  0.944  0.285  0.380  1.0
  S  S25  1  0.056  0.715  0.620  1.0
  S  S26  1  0.153  0.138  0.863  1.0
  S  S27  1  0.847  0.862  0.137  1.0
  S  S28  1  0.352  0.372  0.431  1.0
  S  S29  1  0.648  0.628  0.569  1.0
  S  S30  1  0.844  0.839  0.361  1.0
  S  S31  1  0.156  0.161  0.639  1.0
  S  S32  1  0.622  0.611  0.044  1.0
  S  S33  1  0.378  0.389  0.956  1.0
  S  S34  1  0.200  0.618  0.194  1.0
  S  S35  1  0.800  0.382  0.806  1.0
  S  S36  1  0.600  0.225  0.201  1.0
  S  S37  1  0.400  0.775  0.799  1.0
[/CIF]
.