The material described by Ca3SnS5 is Spinel-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(2), one S(5), one S(6), and one S(8) atom. In the second Ca site, Ca(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(7), and one S(9) atom to form distorted CaS6 pentagonal pyramids that share  a cornercorner with one Ca(2)S6 pentagonal pyramid,  a cornercorner with one Ca(4)S6 pentagonal pyramid,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra,  a faceface with one Ca(2)S6 pentagonal pyramid, and  a faceface with one Ca(4)S6 pentagonal pyramid. In the third Ca site, Ca(3) is bonded in a distorted hexagonal planar geometry to one S(11), one S(12), one S(3), one S(7), one S(8), and one S(9) atom. In the fourth Ca site, Ca(4) is bonded to one S(1), one S(11), one S(2), one S(7), and two equivalent S(3) atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent Ca(2)S6 pentagonal pyramids,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, and faces with two equivalent Ca(2)S6 pentagonal pyramids. In the fifth Ca site, Ca(5) is bonded in a 6-coordinate geometry to one S(2), one S(5), one S(6), one S(8), and two equivalent S(12) atoms. In the sixth Ca site, Ca(6) is bonded in a distorted hexagonal planar geometry to one S(10), one S(4), one S(7), one S(8), and two equivalent S(9) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(11), one S(5), and two equivalent S(9) atoms to form SnS4 tetrahedra that share  a cornercorner with one Ca(4)S6 pentagonal pyramid and corners with two equivalent Ca(2)S6 pentagonal pyramids. In the second Sn site, Sn(2) is bonded to one S(4), one S(6), and two equivalent S(3) atoms to form SnS4 tetrahedra that share corners with two equivalent Ca(4)S6 pentagonal pyramids and corners with four equivalent Ca(2)S6 pentagonal pyramids. In the third Sn site, Sn(3) is bonded to one S(1), one S(10), and two equivalent S(12) atoms to form SnS4 tetrahedra that share  a cornercorner with one Ca(4)S6 pentagonal pyramid and corners with two equivalent Ca(2)S6 pentagonal pyramids. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to one Ca(4), two equivalent Ca(2), and one Sn(3) atom to form SCa3Sn tetrahedra that share corners with three equivalent S(2)Ca6 octahedra, corners with three equivalent S(7)Ca6 octahedra,  a cornercorner with one S(10)Ca3Sn tetrahedra, corners with two equivalent S(12)Ca3Sn tetrahedra,  a cornercorner with one S(11)Ca3Sn trigonal pyramid, and corners with two equivalent S(9)Ca3Sn trigonal pyramids. The corner-sharing octahedral tilt angles range from 20-64°. In the second S site, S(2) is bonded to one Ca(4), one Ca(5), two equivalent Ca(1), and two equivalent Ca(2) atoms to form SCa6 octahedra that share corners with three equivalent S(1)Ca3Sn tetrahedra,  a cornercorner with one S(11)Ca3Sn trigonal pyramid, corners with two equivalent S(9)Ca3Sn trigonal pyramids,  an edgeedge with one S(10)Ca3Sn tetrahedra, edges with two equivalent S(12)Ca3Sn tetrahedra, and  a faceface with one S(7)Ca6 octahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Ca(4), and one Sn(2) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(6), two equivalent Ca(2), and one Sn(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Ca(5), two equivalent Ca(1), and one Sn(1) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Ca(5), two equivalent Ca(1), and one Sn(2) atom. In the seventh S site, S(7) is bonded to one Ca(4), one Ca(6), two equivalent Ca(2), and two equivalent Ca(3) atoms to form SCa6 octahedra that share  a cornercorner with one S(10)Ca3Sn tetrahedra, corners with two equivalent S(12)Ca3Sn tetrahedra, corners with three equivalent S(1)Ca3Sn tetrahedra,  a faceface with one S(2)Ca6 octahedra,  a faceface with one S(11)Ca3Sn trigonal pyramid, and faces with two equivalent S(9)Ca3Sn trigonal pyramids. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ca(5), one Ca(6), two equivalent Ca(1), and two equivalent Ca(3) atoms. In the ninth S site, S(9) is bonded to one Ca(2), one Ca(3), one Ca(6), and one Sn(1) atom to form distorted SCa3Sn trigonal pyramids that share  a cornercorner with one S(2)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra,  a cornercorner with one S(10)Ca3Sn tetrahedra,  a cornercorner with one S(12)Ca3Sn tetrahedra, corners with two equivalent S(11)Ca3Sn trigonal pyramids, corners with two equivalent S(9)Ca3Sn trigonal pyramids, and  a faceface with one S(7)Ca6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the tenth S site, S(10) is bonded to one Ca(6), two equivalent Ca(1), and one Sn(3) atom to form distorted SCa3Sn tetrahedra that share  a cornercorner with one S(7)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra, corners with four equivalent S(12)Ca3Sn tetrahedra, corners with two equivalent S(9)Ca3Sn trigonal pyramids, and  an edgeedge with one S(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 64°. In the eleventh S site, S(11) is bonded to one Ca(4), two equivalent Ca(3), and one Sn(1) atom to form distorted SCa3Sn trigonal pyramids that share  a cornercorner with one S(2)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra, corners with two equivalent S(12)Ca3Sn tetrahedra, corners with four equivalent S(9)Ca3Sn trigonal pyramids, and  a faceface with one S(7)Ca6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the twelfth S site, S(12) is bonded to one Ca(1), one Ca(3), one Ca(5), and one Sn(3) atom to form distorted SCa3Sn tetrahedra that share  a cornercorner with one S(7)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra, corners with two equivalent S(10)Ca3Sn tetrahedra, corners with two equivalent S(12)Ca3Sn tetrahedra,  a cornercorner with one S(11)Ca3Sn trigonal pyramid,  a cornercorner with one S(9)Ca3Sn trigonal pyramid, and  an edgeedge with one S(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 64°. is represented by the CIF file [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.007
_cell_length_b   9.007
_cell_length_c   12.096
_cell_angle_alpha   68.582
_cell_angle_beta   68.582
_cell_angle_gamma   59.933
_symmetry_Int_Tables_number   1
_cell_volume   770.102
_cell_formula_units_Z   3
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  0.283  0.756  0.678  1.0
  Ca  Ca1  1  0.756  0.283  0.678  1.0
  Ca  Ca2  1  0.703  0.277  0.317  1.0
  Ca  Ca3  1  0.277  0.703  0.317  1.0
  Ca  Ca4  1  0.504  0.987  0.009  1.0
  Ca  Ca5  1  0.987  0.504  0.009  1.0
  Ca  Ca6  1  0.702  0.702  0.322  1.0
  Ca  Ca7  1  0.285  0.285  0.679  1.0
  Ca  Ca8  1  0.504  0.504  0.005  1.0
  Sn  Sn9  1  0.997  0.997  0.009  1.0
  Sn  Sn10  1  0.224  0.224  0.336  1.0
  Sn  Sn11  1  0.787  0.787  0.640  1.0
  S  S12  1  0.861  0.861  0.417  1.0
  S  S13  1  0.498  0.498  0.506  1.0
  S  S14  1  0.387  0.960  0.264  1.0
  S  S15  1  0.960  0.387  0.264  1.0
  S  S16  1  0.391  0.391  0.257  1.0
  S  S17  1  0.061  0.061  0.794  1.0
  S  S18  1  0.158  0.158  0.551  1.0
  S  S19  1  0.618  0.618  0.148  1.0
  S  S20  1  0.368  0.368  0.896  1.0
  S  S21  1  0.833  0.273  0.066  1.0
  S  S22  1  0.273  0.833  0.066  1.0
  S  S23  1  0.615  0.615  0.731  1.0
  S  S24  1  0.830  0.830  0.074  1.0
  S  S25  1  0.041  0.614  0.733  1.0
  S  S26  1  0.614  0.041  0.733  1.0
[/CIF]
.
The material described by Ca3SnS5 is Spinel-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(2), one S(5), one S(6), and one S(8) atom. In the second Ca site, Ca(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(7), and one S(9) atom to form distorted CaS6 pentagonal pyramids that share  a cornercorner with one Ca(2)S6 pentagonal pyramid,  a cornercorner with one Ca(4)S6 pentagonal pyramid,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra,  a faceface with one Ca(2)S6 pentagonal pyramid, and  a faceface with one Ca(4)S6 pentagonal pyramid. In the third Ca site, Ca(3) is bonded in a distorted hexagonal planar geometry to one S(11), one S(12), one S(3), one S(7), one S(8), and one S(9) atom. In the fourth Ca site, Ca(4) is bonded to one S(1), one S(11), one S(2), one S(7), and two equivalent S(3) atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent Ca(2)S6 pentagonal pyramids,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, corners with two equivalent Sn(2)S4 tetrahedra, and faces with two equivalent Ca(2)S6 pentagonal pyramids. In the fifth Ca site, Ca(5) is bonded in a 6-coordinate geometry to one S(2), one S(5), one S(6), one S(8), and two equivalent S(12) atoms. In the sixth Ca site, Ca(6) is bonded in a distorted hexagonal planar geometry to one S(10), one S(4), one S(7), one S(8), and two equivalent S(9) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(11), one S(5), and two equivalent S(9) atoms to form SnS4 tetrahedra that share  a cornercorner with one Ca(4)S6 pentagonal pyramid and corners with two equivalent Ca(2)S6 pentagonal pyramids. In the second Sn site, Sn(2) is bonded to one S(4), one S(6), and two equivalent S(3) atoms to form SnS4 tetrahedra that share corners with two equivalent Ca(4)S6 pentagonal pyramids and corners with four equivalent Ca(2)S6 pentagonal pyramids. In the third Sn site, Sn(3) is bonded to one S(1), one S(10), and two equivalent S(12) atoms to form SnS4 tetrahedra that share  a cornercorner with one Ca(4)S6 pentagonal pyramid and corners with two equivalent Ca(2)S6 pentagonal pyramids. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to one Ca(4), two equivalent Ca(2), and one Sn(3) atom to form SCa3Sn tetrahedra that share corners with three equivalent S(2)Ca6 octahedra, corners with three equivalent S(7)Ca6 octahedra,  a cornercorner with one S(10)Ca3Sn tetrahedra, corners with two equivalent S(12)Ca3Sn tetrahedra,  a cornercorner with one S(11)Ca3Sn trigonal pyramid, and corners with two equivalent S(9)Ca3Sn trigonal pyramids. The corner-sharing octahedral tilt angles range from 20-64°. In the second S site, S(2) is bonded to one Ca(4), one Ca(5), two equivalent Ca(1), and two equivalent Ca(2) atoms to form SCa6 octahedra that share corners with three equivalent S(1)Ca3Sn tetrahedra,  a cornercorner with one S(11)Ca3Sn trigonal pyramid, corners with two equivalent S(9)Ca3Sn trigonal pyramids,  an edgeedge with one S(10)Ca3Sn tetrahedra, edges with two equivalent S(12)Ca3Sn tetrahedra, and  a faceface with one S(7)Ca6 octahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Ca(4), and one Sn(2) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(6), two equivalent Ca(2), and one Sn(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Ca(5), two equivalent Ca(1), and one Sn(1) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Ca(5), two equivalent Ca(1), and one Sn(2) atom. In the seventh S site, S(7) is bonded to one Ca(4), one Ca(6), two equivalent Ca(2), and two equivalent Ca(3) atoms to form SCa6 octahedra that share  a cornercorner with one S(10)Ca3Sn tetrahedra, corners with two equivalent S(12)Ca3Sn tetrahedra, corners with three equivalent S(1)Ca3Sn tetrahedra,  a faceface with one S(2)Ca6 octahedra,  a faceface with one S(11)Ca3Sn trigonal pyramid, and faces with two equivalent S(9)Ca3Sn trigonal pyramids. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ca(5), one Ca(6), two equivalent Ca(1), and two equivalent Ca(3) atoms. In the ninth S site, S(9) is bonded to one Ca(2), one Ca(3), one Ca(6), and one Sn(1) atom to form distorted SCa3Sn trigonal pyramids that share  a cornercorner with one S(2)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra,  a cornercorner with one S(10)Ca3Sn tetrahedra,  a cornercorner with one S(12)Ca3Sn tetrahedra, corners with two equivalent S(11)Ca3Sn trigonal pyramids, corners with two equivalent S(9)Ca3Sn trigonal pyramids, and  a faceface with one S(7)Ca6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the tenth S site, S(10) is bonded to one Ca(6), two equivalent Ca(1), and one Sn(3) atom to form distorted SCa3Sn tetrahedra that share  a cornercorner with one S(7)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra, corners with four equivalent S(12)Ca3Sn tetrahedra, corners with two equivalent S(9)Ca3Sn trigonal pyramids, and  an edgeedge with one S(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 64°. In the eleventh S site, S(11) is bonded to one Ca(4), two equivalent Ca(3), and one Sn(1) atom to form distorted SCa3Sn trigonal pyramids that share  a cornercorner with one S(2)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra, corners with two equivalent S(12)Ca3Sn tetrahedra, corners with four equivalent S(9)Ca3Sn trigonal pyramids, and  a faceface with one S(7)Ca6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the twelfth S site, S(12) is bonded to one Ca(1), one Ca(3), one Ca(5), and one Sn(3) atom to form distorted SCa3Sn tetrahedra that share  a cornercorner with one S(7)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra, corners with two equivalent S(10)Ca3Sn tetrahedra, corners with two equivalent S(12)Ca3Sn tetrahedra,  a cornercorner with one S(11)Ca3Sn trigonal pyramid,  a cornercorner with one S(9)Ca3Sn trigonal pyramid, and  an edgeedge with one S(2)Ca6 octahedra. The corner-sharing octahedral tilt angles are 64°. is represented by the CIF file [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.007
_cell_length_b   9.007
_cell_length_c   12.096
_cell_angle_alpha   68.582
_cell_angle_beta   68.582
_cell_angle_gamma   59.933
_symmetry_Int_Tables_number   1
_cell_volume   770.102
_cell_formula_units_Z   3
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  0.283  0.756  0.678  1.0
  Ca  Ca1  1  0.756  0.283  0.678  1.0
  Ca  Ca2  1  0.703  0.277  0.317  1.0
  Ca  Ca3  1  0.277  0.703  0.317  1.0
  Ca  Ca4  1  0.504  0.987  0.009  1.0
  Ca  Ca5  1  0.987  0.504  0.009  1.0
  Ca  Ca6  1  0.702  0.702  0.322  1.0
  Ca  Ca7  1  0.285  0.285  0.679  1.0
  Ca  Ca8  1  0.504  0.504  0.005  1.0
  Sn  Sn9  1  0.997  0.997  0.009  1.0
  Sn  Sn10  1  0.224  0.224  0.336  1.0
  Sn  Sn11  1  0.787  0.787  0.640  1.0
  S  S12  1  0.861  0.861  0.417  1.0
  S  S13  1  0.498  0.498  0.506  1.0
  S  S14  1  0.387  0.960  0.264  1.0
  S  S15  1  0.960  0.387  0.264  1.0
  S  S16  1  0.391  0.391  0.257  1.0
  S  S17  1  0.061  0.061  0.794  1.0
  S  S18  1  0.158  0.158  0.551  1.0
  S  S19  1  0.618  0.618  0.148  1.0
  S  S20  1  0.368  0.368  0.896  1.0
  S  S21  1  0.833  0.273  0.066  1.0
  S  S22  1  0.273  0.833  0.066  1.0
  S  S23  1  0.615  0.615  0.731  1.0
  S  S24  1  0.830  0.830  0.074  1.0
  S  S25  1  0.041  0.614  0.733  1.0
  S  S26  1  0.614  0.041  0.733  1.0
[/CIF]
.