The material described by Ca3Sn4S11 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(5), one S(7), one S(8), one S(9), and two equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded to one S(1), one S(2), one S(3), one S(7), one S(9), and two equivalent S(6) atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent Sn(3)S6 octahedra and  an edgeedge with one Ca(2)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 31-62°. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one S(10), one S(3), one S(4), one S(5), one S(7), and two equivalent S(11) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to one S(10), one S(3), one S(5), and one S(9) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one S(11), one S(6), one S(8), and one S(9) atom. In the third Sn site, Sn(3) is bonded to one S(1), one S(10), one S(5), one S(9), and two equivalent S(4) atoms to form SnS6 octahedra that share corners with two equivalent Ca(2)S7 pentagonal bipyramids,  a cornercorner with one S(7)Ca3S tetrahedra, and  an edgeedge with one Sn(3)S6 octahedra. In the fourth Sn site, Sn(4) is bonded in a 5-coordinate geometry to one S(1), one S(10), one S(3), one S(6), and two equivalent S(8) atoms. There are eleven inequivalent S sites. In the first S site, S(10) is bonded in a distorted see-saw-like geometry to one Ca(3), one Sn(1), one Sn(3), and one Sn(4) atom. In the second S site, S(11) is bonded in a 4-coordinate geometry to two equivalent Ca(3), one Sn(2), and one S(11) atom. In the third S site, S(1) is bonded to one Ca(1), one Ca(2), one Sn(3), and one Sn(4) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(8)CaSn3 trigonal pyramid,  an edgeedge with one S(7)Ca3S tetrahedra, and  an edgeedge with one S(8)CaSn3 trigonal pyramid. In the fourth S site, S(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one S(2) atom. In the fifth S site, S(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Sn(1), and one Sn(4) atom. In the sixth S site, S(4) is bonded in a 3-coordinate geometry to one Ca(3) and two equivalent Sn(3) atoms. In the seventh S site, S(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Sn(1), one Sn(3), and one S(7) atom. In the eighth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent Ca(2), one Sn(2), one Sn(4), and one S(6) atom. In the ninth S site, S(7) is bonded to one Ca(1), one Ca(2), one Ca(3), and one S(5) atom to form distorted SCa3S tetrahedra that share  a cornercorner with one Sn(3)S6 octahedra,  a cornercorner with one S(8)CaSn3 trigonal pyramid, and  an edgeedge with one S(1)Ca2Sn2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. In the tenth S site, S(8) is bonded to one Ca(1), one Sn(2), and two equivalent Sn(4) atoms to form SCaSn3 trigonal pyramids that share  a cornercorner with one S(7)Ca3S tetrahedra,  a cornercorner with one S(1)Ca2Sn2 trigonal pyramid,  an edgeedge with one S(1)Ca2Sn2 trigonal pyramid, and  an edgeedge with one S(8)CaSn3 trigonal pyramid. In the eleventh S site, S(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Sn(1), one Sn(2), and one Sn(3) atom. is represented by the CIF file [CIF]
data_Ca3Sn4S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.101
_cell_length_b   9.894
_cell_length_c   10.424
_cell_angle_alpha   99.044
_cell_angle_beta   100.286
_cell_angle_gamma   106.805
_symmetry_Int_Tables_number   1
_cell_volume   862.135
_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  0.686  0.843  0.972  1.0
  Ca  Ca1  1  0.314  0.157  0.028  1.0
  Ca  Ca2  1  0.126  0.716  0.873  1.0
  Ca  Ca3  1  0.874  0.284  0.127  1.0
  Ca  Ca4  1  0.693  0.398  0.519  1.0
  Ca  Ca5  1  0.307  0.602  0.481  1.0
  Sn  Sn6  1  0.165  0.146  0.360  1.0
  Sn  Sn7  1  0.835  0.854  0.640  1.0
  Sn  Sn8  1  0.077  0.244  0.728  1.0
  Sn  Sn9  1  0.923  0.756  0.272  1.0
  Sn  Sn10  1  0.573  0.954  0.343  1.0
  Sn  Sn11  1  0.427  0.046  0.657  1.0
  Sn  Sn12  1  0.411  0.580  0.153  1.0
  Sn  Sn13  1  0.589  0.420  0.847  1.0
  S  S14  1  0.427  0.828  0.092  1.0
  S  S15  1  0.573  0.172  0.908  1.0
  S  S16  1  0.051  0.936  0.055  1.0
  S  S17  1  0.949  0.064  0.945  1.0
  S  S18  1  0.794  0.643  0.750  1.0
  S  S19  1  0.206  0.357  0.250  1.0
  S  S20  1  0.306  0.886  0.413  1.0
  S  S21  1  0.694  0.114  0.587  1.0
  S  S22  1  0.470  0.167  0.294  1.0
  S  S23  1  0.530  0.833  0.706  1.0
  S  S24  1  0.064  0.579  0.087  1.0
  S  S25  1  0.936  0.421  0.913  1.0
  S  S26  1  0.392  0.653  0.763  1.0
  S  S27  1  0.608  0.347  0.237  1.0
  S  S28  1  0.684  0.600  0.081  1.0
  S  S29  1  0.316  0.400  0.919  1.0
  S  S30  1  0.817  0.024  0.252  1.0
  S  S31  1  0.183  0.976  0.748  1.0
  S  S32  1  0.379  0.282  0.603  1.0
  S  S33  1  0.621  0.718  0.397  1.0
  S  S34  1  0.008  0.607  0.490  1.0
  S  S35  1  0.992  0.393  0.510  1.0
[/CIF]
.
The material described by Ca3Sn4S11 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(5), one S(7), one S(8), one S(9), and two equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded to one S(1), one S(2), one S(3), one S(7), one S(9), and two equivalent S(6) atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent Sn(3)S6 octahedra and  an edgeedge with one Ca(2)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 31-62°. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one S(10), one S(3), one S(4), one S(5), one S(7), and two equivalent S(11) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to one S(10), one S(3), one S(5), and one S(9) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one S(11), one S(6), one S(8), and one S(9) atom. In the third Sn site, Sn(3) is bonded to one S(1), one S(10), one S(5), one S(9), and two equivalent S(4) atoms to form SnS6 octahedra that share corners with two equivalent Ca(2)S7 pentagonal bipyramids,  a cornercorner with one S(7)Ca3S tetrahedra, and  an edgeedge with one Sn(3)S6 octahedra. In the fourth Sn site, Sn(4) is bonded in a 5-coordinate geometry to one S(1), one S(10), one S(3), one S(6), and two equivalent S(8) atoms. There are eleven inequivalent S sites. In the first S site, S(10) is bonded in a distorted see-saw-like geometry to one Ca(3), one Sn(1), one Sn(3), and one Sn(4) atom. In the second S site, S(11) is bonded in a 4-coordinate geometry to two equivalent Ca(3), one Sn(2), and one S(11) atom. In the third S site, S(1) is bonded to one Ca(1), one Ca(2), one Sn(3), and one Sn(4) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(8)CaSn3 trigonal pyramid,  an edgeedge with one S(7)Ca3S tetrahedra, and  an edgeedge with one S(8)CaSn3 trigonal pyramid. In the fourth S site, S(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one S(2) atom. In the fifth S site, S(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Sn(1), and one Sn(4) atom. In the sixth S site, S(4) is bonded in a 3-coordinate geometry to one Ca(3) and two equivalent Sn(3) atoms. In the seventh S site, S(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Sn(1), one Sn(3), and one S(7) atom. In the eighth S site, S(6) is bonded in a 5-coordinate geometry to two equivalent Ca(2), one Sn(2), one Sn(4), and one S(6) atom. In the ninth S site, S(7) is bonded to one Ca(1), one Ca(2), one Ca(3), and one S(5) atom to form distorted SCa3S tetrahedra that share  a cornercorner with one Sn(3)S6 octahedra,  a cornercorner with one S(8)CaSn3 trigonal pyramid, and  an edgeedge with one S(1)Ca2Sn2 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. In the tenth S site, S(8) is bonded to one Ca(1), one Sn(2), and two equivalent Sn(4) atoms to form SCaSn3 trigonal pyramids that share  a cornercorner with one S(7)Ca3S tetrahedra,  a cornercorner with one S(1)Ca2Sn2 trigonal pyramid,  an edgeedge with one S(1)Ca2Sn2 trigonal pyramid, and  an edgeedge with one S(8)CaSn3 trigonal pyramid. In the eleventh S site, S(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Sn(1), one Sn(2), and one Sn(3) atom. is represented by the CIF file [CIF]
data_Ca3Sn4S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.101
_cell_length_b   9.894
_cell_length_c   10.424
_cell_angle_alpha   99.044
_cell_angle_beta   100.286
_cell_angle_gamma   106.805
_symmetry_Int_Tables_number   1
_cell_volume   862.135
_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  0.686  0.843  0.972  1.0
  Ca  Ca1  1  0.314  0.157  0.028  1.0
  Ca  Ca2  1  0.126  0.716  0.873  1.0
  Ca  Ca3  1  0.874  0.284  0.127  1.0
  Ca  Ca4  1  0.693  0.398  0.519  1.0
  Ca  Ca5  1  0.307  0.602  0.481  1.0
  Sn  Sn6  1  0.165  0.146  0.360  1.0
  Sn  Sn7  1  0.835  0.854  0.640  1.0
  Sn  Sn8  1  0.077  0.244  0.728  1.0
  Sn  Sn9  1  0.923  0.756  0.272  1.0
  Sn  Sn10  1  0.573  0.954  0.343  1.0
  Sn  Sn11  1  0.427  0.046  0.657  1.0
  Sn  Sn12  1  0.411  0.580  0.153  1.0
  Sn  Sn13  1  0.589  0.420  0.847  1.0
  S  S14  1  0.427  0.828  0.092  1.0
  S  S15  1  0.573  0.172  0.908  1.0
  S  S16  1  0.051  0.936  0.055  1.0
  S  S17  1  0.949  0.064  0.945  1.0
  S  S18  1  0.794  0.643  0.750  1.0
  S  S19  1  0.206  0.357  0.250  1.0
  S  S20  1  0.306  0.886  0.413  1.0
  S  S21  1  0.694  0.114  0.587  1.0
  S  S22  1  0.470  0.167  0.294  1.0
  S  S23  1  0.530  0.833  0.706  1.0
  S  S24  1  0.064  0.579  0.087  1.0
  S  S25  1  0.936  0.421  0.913  1.0
  S  S26  1  0.392  0.653  0.763  1.0
  S  S27  1  0.608  0.347  0.237  1.0
  S  S28  1  0.684  0.600  0.081  1.0
  S  S29  1  0.316  0.400  0.919  1.0
  S  S30  1  0.817  0.024  0.252  1.0
  S  S31  1  0.183  0.976  0.748  1.0
  S  S32  1  0.379  0.282  0.603  1.0
  S  S33  1  0.621  0.718  0.397  1.0
  S  S34  1  0.008  0.607  0.490  1.0
  S  S35  1  0.992  0.393  0.510  1.0
[/CIF]
.