The structure described by Ca3Sn4S11 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one S(1), one S(10), one S(19), one S(21), one S(22), one S(7), 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(12), one S(18), one S(2), one S(3), and one S(6) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one S(11), one S(13), one S(15), one S(16), one S(18), one S(20), one S(3), and one S(5) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one S(10), one S(17), one S(18), one S(19), one S(21), and one S(6) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one S(14), one S(15), one S(16), one S(17), one S(22), one S(4), one S(6), and one S(7) atom. In the sixth Ca site, Ca(6) is bonded in a 7-coordinate geometry to one S(11), one S(12), one S(19), one S(2), one S(21), one S(5), and one S(9) atom. There are eight inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one S(10), one S(17), one S(2), and one S(5) atom. In the second Sn site, Sn(2) is bonded to one S(16), one S(18), one S(20), and one S(9) atom to form distorted SnS4 trigonal pyramids that share  a cornercorner with one Sn(3)S6 octahedra,  a cornercorner with one Sn(5)S6 octahedra,  a cornercorner with one Sn(6)S6 octahedra, and  a cornercorner with one Sn(7)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-65°. In the third Sn site, Sn(3) is bonded to one S(1), one S(10), one S(14), one S(20), one S(4), and one S(5) atom to form distorted SnS6 octahedra that share  a cornercorner with one Sn(2)S4 trigonal pyramid,  an edgeedge with one Sn(5)S6 octahedra, and  an edgeedge with one Sn(6)S6 octahedra. In the fourth Sn site, Sn(4) is bonded in a 3-coordinate geometry to one S(12), one S(19), and one S(3) atom. In the fifth Sn site, Sn(5) is bonded to one S(12), one S(13), one S(20), one S(21), one S(22), and one S(4) atom to form distorted SnS6 octahedra that share  a cornercorner with one Sn(7)S5 trigonal bipyramid,  a cornercorner with one Sn(2)S4 trigonal pyramid, and  an edgeedge with one Sn(3)S6 octahedra. In the sixth Sn site, Sn(6) is bonded to one S(1), one S(11), one S(14), one S(17), one S(8), and one S(9) atom to form SnS6 octahedra that share  a cornercorner with one Sn(2)S4 trigonal pyramid,  an edgeedge with one Sn(3)S6 octahedra, and  an edgeedge with one Sn(7)S5 trigonal bipyramid. In the seventh Sn site, Sn(7) is bonded to one S(13), one S(3), one S(7), one S(8), and one S(9) atom to form SnS5 trigonal bipyramids that share  a cornercorner with one Sn(5)S6 octahedra,  a cornercorner with one Sn(2)S4 trigonal pyramid, and  an edgeedge with one Sn(6)S6 octahedra. The corner-sharing octahedral tilt angles are 65°. In the eighth Sn site, Sn(8) is bonded in a distorted rectangular see-saw-like geometry to one S(15), one S(4), one S(6), and one S(8) atom. There are twenty-two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Sn(3), and one Sn(6) atom. In the second S site, S(2) is bonded to one Ca(2), one Ca(6), one Sn(1), and one S(19) atom to form distorted SCa2SnS trigonal pyramids that share  a cornercorner with one S(9)CaSn3 tetrahedra,  a cornercorner with one S(17)Ca2Sn2 trigonal pyramid,  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid, and  a cornercorner with one S(6)Ca3Sn trigonal pyramid. In the third S site, S(3) is bonded to one Ca(2), one Ca(3), one Sn(4), and one Sn(7) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(9)CaSn3 tetrahedra,  a cornercorner with one S(2)Ca2SnS trigonal pyramid,  a cornercorner with one S(6)Ca3Sn trigonal pyramid, and  a cornercorner with one S(20)CaSn3 trigonal pyramid. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ca(5), one Sn(3), one Sn(5), and one Sn(8) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(6), one Sn(1), one Sn(3), and one S(11) atom. In the sixth S site, S(6) is bonded to one Ca(2), one Ca(4), one Ca(5), and one Sn(8) atom to form distorted SCa3Sn trigonal pyramids that share  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid,  a cornercorner with one S(2)Ca2SnS trigonal pyramid, and  an edgeedge with one S(17)Ca2Sn2 trigonal pyramid. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(5), one Sn(7), and one S(22) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Sn(6), one Sn(7), and one Sn(8) atom. In the ninth S site, S(9) is bonded to one Ca(6), one Sn(2), one Sn(6), and one Sn(7) atom to form distorted SCaSn3 tetrahedra that share  a cornercorner with one S(17)Ca2Sn2 trigonal pyramid,  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid,  a cornercorner with one S(2)Ca2SnS trigonal pyramid, and  a cornercorner with one S(20)CaSn3 trigonal pyramid. In the tenth S site, S(10) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one Sn(1), and one Sn(3) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(6), one Sn(6), and one S(5) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(6), one Sn(4), and one Sn(5) atom. In the thirteenth S site, S(13) is bonded in a 3-coordinate geometry to one Ca(3), one Sn(5), and one Sn(7) atom. In the fourteenth S site, S(14) is bonded in a 3-coordinate geometry to one Ca(5), one Sn(3), and one Sn(6) atom. In the fifteenth S site, S(15) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(5), one Sn(8), and one S(16) atom. In the sixteenth S site, S(16) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(5), one Sn(2), and one S(15) atom. In the seventeenth S site, S(17) is bonded to one Ca(4), one Ca(5), one Sn(1), and one Sn(6) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(9)CaSn3 tetrahedra,  a cornercorner with one S(2)Ca2SnS trigonal pyramid, and  an edgeedge with one S(6)Ca3Sn trigonal pyramid. In the eighteenth S site, S(18) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Ca(4), and one Sn(2) atom. In the nineteenth S site, S(19) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(6), one Sn(4), and one S(2) atom. In the twentieth S site, S(20) is bonded to one Ca(3), one Sn(2), one Sn(3), and one Sn(5) atom to form distorted SCaSn3 trigonal pyramids that share  a cornercorner with one S(9)CaSn3 tetrahedra and  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid. In the twenty-first S site, S(21) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(4), one Ca(6), and one Sn(5) atom. In the twenty-second S site, S(22) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(5), one Sn(5), and one S(7) atom. is represented by the CIF card [CIF]
data_Ca3Sn4S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.891
_cell_length_b   10.063
_cell_length_c   10.260
_cell_angle_alpha   94.957
_cell_angle_beta   114.307
_cell_angle_gamma   104.030
_symmetry_Int_Tables_number   1
_cell_volume   882.664
_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  0.485  0.689  0.677  1.0
  Ca  Ca1  1  0.907  0.626  0.483  1.0
  Ca  Ca2  1  0.545  0.259  0.182  1.0
  Ca  Ca3  1  0.719  0.794  0.098  1.0
  Ca  Ca4  1  0.091  0.144  0.404  1.0
  Ca  Ca5  1  0.146  0.716  0.930  1.0
  Sn  Sn6  1  0.986  0.037  0.925  1.0
  Sn  Sn7  1  0.836  0.383  0.045  1.0
  Sn  Sn8  1  0.398  0.034  0.737  1.0
  Sn  Sn9  1  0.705  0.369  0.679  1.0
  Sn  Sn10  1  0.253  0.385  0.833  1.0
  Sn  Sn11  1  0.275  0.864  0.337  1.0
  Sn  Sn12  1  0.357  0.529  0.285  1.0
  Sn  Sn13  1  0.797  0.037  0.539  1.0
  S  S14  1  0.227  0.793  0.570  1.0
  S  S15  1  0.871  0.774  0.742  1.0
  S  S16  1  0.601  0.457  0.434  1.0
  S  S17  1  0.119  0.128  0.698  1.0
  S  S18  1  0.286  0.004  0.963  1.0
  S  S19  1  0.877  0.886  0.399  1.0
  S  S20  1  0.206  0.455  0.431  1.0
  S  S21  1  0.514  0.777  0.421  1.0
  S  S22  1  0.124  0.619  0.169  1.0
  S  S23  1  0.635  0.957  0.857  1.0
  S  S24  1  0.417  0.943  0.155  1.0
  S  S25  1  0.004  0.465  0.715  1.0
  S  S26  1  0.256  0.323  0.079  1.0
  S  S27  1  0.398  0.104  0.501  1.0
  S  S28  1  0.844  0.252  0.397  1.0
  S  S29  1  0.795  0.161  0.182  1.0
  S  S30  1  0.039  0.939  0.160  1.0
  S  S31  1  0.748  0.529  0.183  1.0
  S  S32  1  0.773  0.635  0.845  1.0
  S  S33  1  0.509  0.283  0.887  1.0
  S  S34  1  0.402  0.635  0.937  1.0
  S  S35  1  0.348  0.394  0.616  1.0
[/CIF]
.
The structure described by Ca3Sn4S11 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one S(1), one S(10), one S(19), one S(21), one S(22), one S(7), 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(12), one S(18), one S(2), one S(3), and one S(6) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one S(11), one S(13), one S(15), one S(16), one S(18), one S(20), one S(3), and one S(5) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one S(10), one S(17), one S(18), one S(19), one S(21), and one S(6) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one S(14), one S(15), one S(16), one S(17), one S(22), one S(4), one S(6), and one S(7) atom. In the sixth Ca site, Ca(6) is bonded in a 7-coordinate geometry to one S(11), one S(12), one S(19), one S(2), one S(21), one S(5), and one S(9) atom. There are eight inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one S(10), one S(17), one S(2), and one S(5) atom. In the second Sn site, Sn(2) is bonded to one S(16), one S(18), one S(20), and one S(9) atom to form distorted SnS4 trigonal pyramids that share  a cornercorner with one Sn(3)S6 octahedra,  a cornercorner with one Sn(5)S6 octahedra,  a cornercorner with one Sn(6)S6 octahedra, and  a cornercorner with one Sn(7)S5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-65°. In the third Sn site, Sn(3) is bonded to one S(1), one S(10), one S(14), one S(20), one S(4), and one S(5) atom to form distorted SnS6 octahedra that share  a cornercorner with one Sn(2)S4 trigonal pyramid,  an edgeedge with one Sn(5)S6 octahedra, and  an edgeedge with one Sn(6)S6 octahedra. In the fourth Sn site, Sn(4) is bonded in a 3-coordinate geometry to one S(12), one S(19), and one S(3) atom. In the fifth Sn site, Sn(5) is bonded to one S(12), one S(13), one S(20), one S(21), one S(22), and one S(4) atom to form distorted SnS6 octahedra that share  a cornercorner with one Sn(7)S5 trigonal bipyramid,  a cornercorner with one Sn(2)S4 trigonal pyramid, and  an edgeedge with one Sn(3)S6 octahedra. In the sixth Sn site, Sn(6) is bonded to one S(1), one S(11), one S(14), one S(17), one S(8), and one S(9) atom to form SnS6 octahedra that share  a cornercorner with one Sn(2)S4 trigonal pyramid,  an edgeedge with one Sn(3)S6 octahedra, and  an edgeedge with one Sn(7)S5 trigonal bipyramid. In the seventh Sn site, Sn(7) is bonded to one S(13), one S(3), one S(7), one S(8), and one S(9) atom to form SnS5 trigonal bipyramids that share  a cornercorner with one Sn(5)S6 octahedra,  a cornercorner with one Sn(2)S4 trigonal pyramid, and  an edgeedge with one Sn(6)S6 octahedra. The corner-sharing octahedral tilt angles are 65°. In the eighth Sn site, Sn(8) is bonded in a distorted rectangular see-saw-like geometry to one S(15), one S(4), one S(6), and one S(8) atom. There are twenty-two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Sn(3), and one Sn(6) atom. In the second S site, S(2) is bonded to one Ca(2), one Ca(6), one Sn(1), and one S(19) atom to form distorted SCa2SnS trigonal pyramids that share  a cornercorner with one S(9)CaSn3 tetrahedra,  a cornercorner with one S(17)Ca2Sn2 trigonal pyramid,  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid, and  a cornercorner with one S(6)Ca3Sn trigonal pyramid. In the third S site, S(3) is bonded to one Ca(2), one Ca(3), one Sn(4), and one Sn(7) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(9)CaSn3 tetrahedra,  a cornercorner with one S(2)Ca2SnS trigonal pyramid,  a cornercorner with one S(6)Ca3Sn trigonal pyramid, and  a cornercorner with one S(20)CaSn3 trigonal pyramid. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ca(5), one Sn(3), one Sn(5), and one Sn(8) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(6), one Sn(1), one Sn(3), and one S(11) atom. In the sixth S site, S(6) is bonded to one Ca(2), one Ca(4), one Ca(5), and one Sn(8) atom to form distorted SCa3Sn trigonal pyramids that share  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid,  a cornercorner with one S(2)Ca2SnS trigonal pyramid, and  an edgeedge with one S(17)Ca2Sn2 trigonal pyramid. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(5), one Sn(7), and one S(22) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Sn(6), one Sn(7), and one Sn(8) atom. In the ninth S site, S(9) is bonded to one Ca(6), one Sn(2), one Sn(6), and one Sn(7) atom to form distorted SCaSn3 tetrahedra that share  a cornercorner with one S(17)Ca2Sn2 trigonal pyramid,  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid,  a cornercorner with one S(2)Ca2SnS trigonal pyramid, and  a cornercorner with one S(20)CaSn3 trigonal pyramid. In the tenth S site, S(10) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one Sn(1), and one Sn(3) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(6), one Sn(6), and one S(5) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(6), one Sn(4), and one Sn(5) atom. In the thirteenth S site, S(13) is bonded in a 3-coordinate geometry to one Ca(3), one Sn(5), and one Sn(7) atom. In the fourteenth S site, S(14) is bonded in a 3-coordinate geometry to one Ca(5), one Sn(3), and one Sn(6) atom. In the fifteenth S site, S(15) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(5), one Sn(8), and one S(16) atom. In the sixteenth S site, S(16) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(5), one Sn(2), and one S(15) atom. In the seventeenth S site, S(17) is bonded to one Ca(4), one Ca(5), one Sn(1), and one Sn(6) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(9)CaSn3 tetrahedra,  a cornercorner with one S(2)Ca2SnS trigonal pyramid, and  an edgeedge with one S(6)Ca3Sn trigonal pyramid. In the eighteenth S site, S(18) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Ca(4), and one Sn(2) atom. In the nineteenth S site, S(19) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(6), one Sn(4), and one S(2) atom. In the twentieth S site, S(20) is bonded to one Ca(3), one Sn(2), one Sn(3), and one Sn(5) atom to form distorted SCaSn3 trigonal pyramids that share  a cornercorner with one S(9)CaSn3 tetrahedra and  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid. In the twenty-first S site, S(21) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(4), one Ca(6), and one Sn(5) atom. In the twenty-second S site, S(22) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(5), one Sn(5), and one S(7) atom. is represented by the CIF card [CIF]
data_Ca3Sn4S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.891
_cell_length_b   10.063
_cell_length_c   10.260
_cell_angle_alpha   94.957
_cell_angle_beta   114.307
_cell_angle_gamma   104.030
_symmetry_Int_Tables_number   1
_cell_volume   882.664
_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  0.485  0.689  0.677  1.0
  Ca  Ca1  1  0.907  0.626  0.483  1.0
  Ca  Ca2  1  0.545  0.259  0.182  1.0
  Ca  Ca3  1  0.719  0.794  0.098  1.0
  Ca  Ca4  1  0.091  0.144  0.404  1.0
  Ca  Ca5  1  0.146  0.716  0.930  1.0
  Sn  Sn6  1  0.986  0.037  0.925  1.0
  Sn  Sn7  1  0.836  0.383  0.045  1.0
  Sn  Sn8  1  0.398  0.034  0.737  1.0
  Sn  Sn9  1  0.705  0.369  0.679  1.0
  Sn  Sn10  1  0.253  0.385  0.833  1.0
  Sn  Sn11  1  0.275  0.864  0.337  1.0
  Sn  Sn12  1  0.357  0.529  0.285  1.0
  Sn  Sn13  1  0.797  0.037  0.539  1.0
  S  S14  1  0.227  0.793  0.570  1.0
  S  S15  1  0.871  0.774  0.742  1.0
  S  S16  1  0.601  0.457  0.434  1.0
  S  S17  1  0.119  0.128  0.698  1.0
  S  S18  1  0.286  0.004  0.963  1.0
  S  S19  1  0.877  0.886  0.399  1.0
  S  S20  1  0.206  0.455  0.431  1.0
  S  S21  1  0.514  0.777  0.421  1.0
  S  S22  1  0.124  0.619  0.169  1.0
  S  S23  1  0.635  0.957  0.857  1.0
  S  S24  1  0.417  0.943  0.155  1.0
  S  S25  1  0.004  0.465  0.715  1.0
  S  S26  1  0.256  0.323  0.079  1.0
  S  S27  1  0.398  0.104  0.501  1.0
  S  S28  1  0.844  0.252  0.397  1.0
  S  S29  1  0.795  0.161  0.182  1.0
  S  S30  1  0.039  0.939  0.160  1.0
  S  S31  1  0.748  0.529  0.183  1.0
  S  S32  1  0.773  0.635  0.845  1.0
  S  S33  1  0.509  0.283  0.887  1.0
  S  S34  1  0.402  0.635  0.937  1.0
  S  S35  1  0.348  0.394  0.616  1.0
[/CIF]
.