The material structure described by CaSn6S13 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 5-coordinate geometry to one S(10), one S(13), one S(3), one S(4), and one S(8) atom. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(10), one S(2), one S(5), one S(6), one S(7), and one S(9) atom to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra, corners with two equivalent Sn(5)S6 octahedra, corners with two equivalent Sn(6)S6 octahedra,  an edgeedge with one Sn(4)S6 octahedra, and  an edgeedge with one Sn(2)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-64°. In the second Sn site, Sn(2) is bonded to one S(1), one S(11), one S(4), one S(6), and one S(9) atom to form a mixture of corner and edge-sharing SnS5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-73°. In the third Sn site, Sn(3) is bonded to one S(1), one S(10), one S(2), one S(4), and two equivalent S(12) atoms to form distorted SnS6 octahedra that share  a cornercorner with one Sn(4)S6 octahedra, corners with two equivalent Sn(1)S6 octahedra, corners with two equivalent Sn(2)S5 trigonal bipyramids,  an edgeedge with one Sn(3)S6 octahedra, and  a faceface with one Sn(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the fourth Sn site, Sn(4) is bonded to one S(1), one S(11), one S(12), one S(13), one S(2), and one S(7) atom to form SnS6 octahedra that share  a cornercorner with one Sn(3)S6 octahedra, corners with two equivalent Sn(5)S6 octahedra, corners with two equivalent Sn(6)S6 octahedra,  an edgeedge with one Sn(1)S6 octahedra,  an edgeedge with one Sn(2)S5 trigonal bipyramid, and  a faceface with one Sn(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the fifth Sn site, Sn(5) is bonded to one S(13), one S(7), one S(8), one S(9), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with two equivalent Sn(1)S6 octahedra, corners with two equivalent Sn(4)S6 octahedra,  a cornercorner with one Sn(2)S5 trigonal bipyramid,  an edgeedge with one Sn(5)S6 octahedra, and edges with two equivalent Sn(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. In the sixth Sn site, Sn(6) is bonded to one S(11), one S(13), one S(3), one S(8), and two equivalent S(5) atoms to form SnS6 octahedra that share corners with two equivalent Sn(1)S6 octahedra, corners with two equivalent Sn(4)S6 octahedra,  a cornercorner with one Sn(2)S5 trigonal bipyramid,  an edgeedge with one Sn(6)S6 octahedra, and edges with two equivalent Sn(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. There are thirteen inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Sn(2), one Sn(3), and one Sn(4) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Sn(1), one Sn(3), and one Sn(4) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Sn(6), and two equivalent Sn(5) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Sn(2), and one Sn(3) atom. In the fifth S site, S(5) is bonded in a distorted trigonal planar geometry to one Sn(1) and two equivalent Sn(6) atoms. In the sixth S site, S(6) is bonded in an L-shaped geometry to one Sn(1) and one Sn(2) atom. In the seventh S site, S(7) is bonded in a trigonal planar geometry to one Sn(1), one Sn(4), and one Sn(5) atom. In the eighth S site, S(8) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Sn(5), and one Sn(6) atom. In the ninth S site, S(9) is bonded in a distorted trigonal planar geometry to one Sn(1), one Sn(2), and one Sn(5) atom. In the tenth S site, S(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Sn(1), and one Sn(3) atom. In the eleventh S site, S(11) is bonded in a distorted trigonal planar geometry to one Sn(2), one Sn(4), and one Sn(6) atom. In the twelfth S site, S(12) is bonded in a distorted T-shaped geometry to one Sn(4) and two equivalent Sn(3) atoms. In the thirteenth S site, S(13) is bonded in a tetrahedral geometry to one Ca(1), one Sn(4), one Sn(5), and one Sn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSn6S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.786
_cell_length_b   9.759
_cell_length_c   12.083
_cell_angle_alpha   105.984
_cell_angle_beta   103.318
_cell_angle_gamma   58.913
_symmetry_Int_Tables_number   1
_cell_volume   944.614
_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  0.348  0.962  0.155  1.0
  Ca  Ca1  1  0.652  0.038  0.845  1.0
  Sn  Sn2  1  0.674  0.373  0.234  1.0
  Sn  Sn3  1  0.326  0.627  0.766  1.0
  Sn  Sn4  1  0.893  0.927  0.216  1.0
  Sn  Sn5  1  0.107  0.073  0.784  1.0
  Sn  Sn6  1  0.211  0.425  0.976  1.0
  Sn  Sn7  1  0.789  0.575  0.024  1.0
  Sn  Sn8  1  0.242  0.524  0.276  1.0
  Sn  Sn9  1  0.758  0.476  0.724  1.0
  Sn  Sn10  1  0.420  0.855  0.500  1.0
  Sn  Sn11  1  0.580  0.145  0.500  1.0
  Sn  Sn12  1  0.863  0.722  0.510  1.0
  Sn  Sn13  1  0.137  0.278  0.490  1.0
  S  S14  1  0.162  0.713  0.130  1.0
  S  S15  1  0.838  0.287  0.870  1.0
  S  S16  1  0.447  0.300  0.140  1.0
  S  S17  1  0.553  0.700  0.860  1.0
  S  S18  1  0.606  0.873  0.378  1.0
  S  S19  1  0.394  0.127  0.622  1.0
  S  S20  1  0.676  0.883  0.091  1.0
  S  S21  1  0.324  0.117  0.909  1.0
  S  S22  1  0.898  0.453  0.365  1.0
  S  S23  1  0.102  0.547  0.635  1.0
  S  S24  1  0.870  0.128  0.106  1.0
  S  S25  1  0.130  0.872  0.894  1.0
  S  S26  1  0.476  0.570  0.387  1.0
  S  S27  1  0.524  0.430  0.613  1.0
  S  S28  1  0.190  0.003  0.355  1.0
  S  S29  1  0.810  0.997  0.645  1.0
  S  S30  1  0.755  0.166  0.373  1.0
  S  S31  1  0.245  0.834  0.627  1.0
  S  S32  1  0.584  0.596  0.127  1.0
  S  S33  1  0.416  0.404  0.873  1.0
  S  S34  1  0.021  0.762  0.384  1.0
  S  S35  1  0.979  0.238  0.616  1.0
  S  S36  1  0.065  0.405  0.125  1.0
  S  S37  1  0.935  0.595  0.875  1.0
  S  S38  1  0.321  0.270  0.360  1.0
  S  S39  1  0.679  0.730  0.640  1.0
[/CIF]
.
The material structure described by CaSn6S13 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 5-coordinate geometry to one S(10), one S(13), one S(3), one S(4), and one S(8) atom. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(10), one S(2), one S(5), one S(6), one S(7), and one S(9) atom to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra, corners with two equivalent Sn(5)S6 octahedra, corners with two equivalent Sn(6)S6 octahedra,  an edgeedge with one Sn(4)S6 octahedra, and  an edgeedge with one Sn(2)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 49-64°. In the second Sn site, Sn(2) is bonded to one S(1), one S(11), one S(4), one S(6), and one S(9) atom to form a mixture of corner and edge-sharing SnS5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-73°. In the third Sn site, Sn(3) is bonded to one S(1), one S(10), one S(2), one S(4), and two equivalent S(12) atoms to form distorted SnS6 octahedra that share  a cornercorner with one Sn(4)S6 octahedra, corners with two equivalent Sn(1)S6 octahedra, corners with two equivalent Sn(2)S5 trigonal bipyramids,  an edgeedge with one Sn(3)S6 octahedra, and  a faceface with one Sn(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the fourth Sn site, Sn(4) is bonded to one S(1), one S(11), one S(12), one S(13), one S(2), and one S(7) atom to form SnS6 octahedra that share  a cornercorner with one Sn(3)S6 octahedra, corners with two equivalent Sn(5)S6 octahedra, corners with two equivalent Sn(6)S6 octahedra,  an edgeedge with one Sn(1)S6 octahedra,  an edgeedge with one Sn(2)S5 trigonal bipyramid, and  a faceface with one Sn(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the fifth Sn site, Sn(5) is bonded to one S(13), one S(7), one S(8), one S(9), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with two equivalent Sn(1)S6 octahedra, corners with two equivalent Sn(4)S6 octahedra,  a cornercorner with one Sn(2)S5 trigonal bipyramid,  an edgeedge with one Sn(5)S6 octahedra, and edges with two equivalent Sn(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. In the sixth Sn site, Sn(6) is bonded to one S(11), one S(13), one S(3), one S(8), and two equivalent S(5) atoms to form SnS6 octahedra that share corners with two equivalent Sn(1)S6 octahedra, corners with two equivalent Sn(4)S6 octahedra,  a cornercorner with one Sn(2)S5 trigonal bipyramid,  an edgeedge with one Sn(6)S6 octahedra, and edges with two equivalent Sn(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. There are thirteen inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Sn(2), one Sn(3), and one Sn(4) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Sn(1), one Sn(3), and one Sn(4) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Sn(6), and two equivalent Sn(5) atoms. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Sn(2), and one Sn(3) atom. In the fifth S site, S(5) is bonded in a distorted trigonal planar geometry to one Sn(1) and two equivalent Sn(6) atoms. In the sixth S site, S(6) is bonded in an L-shaped geometry to one Sn(1) and one Sn(2) atom. In the seventh S site, S(7) is bonded in a trigonal planar geometry to one Sn(1), one Sn(4), and one Sn(5) atom. In the eighth S site, S(8) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Sn(5), and one Sn(6) atom. In the ninth S site, S(9) is bonded in a distorted trigonal planar geometry to one Sn(1), one Sn(2), and one Sn(5) atom. In the tenth S site, S(10) is bonded in a distorted trigonal planar geometry to one Ca(1), one Sn(1), and one Sn(3) atom. In the eleventh S site, S(11) is bonded in a distorted trigonal planar geometry to one Sn(2), one Sn(4), and one Sn(6) atom. In the twelfth S site, S(12) is bonded in a distorted T-shaped geometry to one Sn(4) and two equivalent Sn(3) atoms. In the thirteenth S site, S(13) is bonded in a tetrahedral geometry to one Ca(1), one Sn(4), one Sn(5), and one Sn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSn6S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.786
_cell_length_b   9.759
_cell_length_c   12.083
_cell_angle_alpha   105.984
_cell_angle_beta   103.318
_cell_angle_gamma   58.913
_symmetry_Int_Tables_number   1
_cell_volume   944.614
_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  0.348  0.962  0.155  1.0
  Ca  Ca1  1  0.652  0.038  0.845  1.0
  Sn  Sn2  1  0.674  0.373  0.234  1.0
  Sn  Sn3  1  0.326  0.627  0.766  1.0
  Sn  Sn4  1  0.893  0.927  0.216  1.0
  Sn  Sn5  1  0.107  0.073  0.784  1.0
  Sn  Sn6  1  0.211  0.425  0.976  1.0
  Sn  Sn7  1  0.789  0.575  0.024  1.0
  Sn  Sn8  1  0.242  0.524  0.276  1.0
  Sn  Sn9  1  0.758  0.476  0.724  1.0
  Sn  Sn10  1  0.420  0.855  0.500  1.0
  Sn  Sn11  1  0.580  0.145  0.500  1.0
  Sn  Sn12  1  0.863  0.722  0.510  1.0
  Sn  Sn13  1  0.137  0.278  0.490  1.0
  S  S14  1  0.162  0.713  0.130  1.0
  S  S15  1  0.838  0.287  0.870  1.0
  S  S16  1  0.447  0.300  0.140  1.0
  S  S17  1  0.553  0.700  0.860  1.0
  S  S18  1  0.606  0.873  0.378  1.0
  S  S19  1  0.394  0.127  0.622  1.0
  S  S20  1  0.676  0.883  0.091  1.0
  S  S21  1  0.324  0.117  0.909  1.0
  S  S22  1  0.898  0.453  0.365  1.0
  S  S23  1  0.102  0.547  0.635  1.0
  S  S24  1  0.870  0.128  0.106  1.0
  S  S25  1  0.130  0.872  0.894  1.0
  S  S26  1  0.476  0.570  0.387  1.0
  S  S27  1  0.524  0.430  0.613  1.0
  S  S28  1  0.190  0.003  0.355  1.0
  S  S29  1  0.810  0.997  0.645  1.0
  S  S30  1  0.755  0.166  0.373  1.0
  S  S31  1  0.245  0.834  0.627  1.0
  S  S32  1  0.584  0.596  0.127  1.0
  S  S33  1  0.416  0.404  0.873  1.0
  S  S34  1  0.021  0.762  0.384  1.0
  S  S35  1  0.979  0.238  0.616  1.0
  S  S36  1  0.065  0.405  0.125  1.0
  S  S37  1  0.935  0.595  0.875  1.0
  S  S38  1  0.321  0.270  0.360  1.0
  S  S39  1  0.679  0.730  0.640  1.0
[/CIF]
.