The material structure described by Ca3SnS5 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), one S(6), one S(9), and two equivalent S(7) atoms. In the second Ca site, Ca(2) is bonded to one S(1), one S(4), one S(5), one S(8), and two equivalent S(9) atoms to form distorted CaS6 pentagonal pyramids that share  a cornercorner with one Ca(3)S6 pentagonal pyramid, corners with two equivalent Ca(2)S6 pentagonal pyramids,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Sn(3)S4 tetrahedra, edges with two equivalent Ca(3)S6 pentagonal pyramids, and faces with two equivalent Ca(2)S6 pentagonal pyramids. In the third Ca site, Ca(3) is bonded to one S(3), one S(5), one S(6), one S(7), and two equivalent S(8) atoms to form distorted CaS6 pentagonal pyramids that share  a cornercorner with one Ca(2)S6 pentagonal pyramid, corners with two equivalent Ca(3)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, edges with two equivalent Ca(2)S6 pentagonal pyramids, and faces with two equivalent Ca(3)S6 pentagonal pyramids. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1) and three equivalent S(7) atoms to form SnS4 tetrahedra that share corners with three equivalent Ca(2)S6 pentagonal pyramids and corners with three equivalent Ca(3)S6 pentagonal pyramids. In the second Sn site, Sn(2) is bonded to one S(2) and three equivalent S(8) atoms to form SnS4 tetrahedra that share corners with three equivalent Ca(2)S6 pentagonal pyramids and corners with six equivalent Ca(3)S6 pentagonal pyramids. In the third Sn site, Sn(3) is bonded to one S(3) and three equivalent S(9) atoms to form SnS4 tetrahedra that share corners with three equivalent Ca(3)S6 pentagonal pyramids and corners with six equivalent Ca(2)S6 pentagonal pyramids. There are nine inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(2) and one Sn(1) atom to form SCa3Sn tetrahedra that share corners with three equivalent S(4)Ca6 octahedra, corners with three equivalent S(5)Ca6 octahedra, and corners with three equivalent S(7)Ca3Sn trigonal pyramids. The corner-sharing octahedral tilt angles range from 22-55°. In the second S site, S(2) is bonded to three equivalent Ca(1) and one Sn(2) atom to form SCa3Sn tetrahedra that share corners with three equivalent S(6)Ca6 octahedra, corners with six equivalent S(7)Ca3Sn trigonal pyramids, and  a faceface with one S(4)Ca6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third S site, S(3) is bonded to three equivalent Ca(3) and one Sn(3) atom to form SCa3Sn tetrahedra that share corners with three equivalent S(5)Ca6 octahedra, corners with three equivalent S(6)Ca6 octahedra, and corners with three equivalent S(7)Ca3Sn trigonal pyramids. The corner-sharing octahedral tilt angles range from 24-55°. In the fourth S site, S(4) is bonded to three equivalent Ca(1) and three equivalent Ca(2) atoms to form distorted SCa6 octahedra that share corners with three equivalent S(6)Ca6 octahedra, corners with three equivalent S(1)Ca3Sn tetrahedra, corners with six equivalent S(7)Ca3Sn trigonal pyramids,  a faceface with one S(5)Ca6 octahedra, and  a faceface with one S(2)Ca3Sn tetrahedra. The corner-sharing octahedra are not tilted. In the fifth S site, S(5) is bonded to three equivalent Ca(2) and three equivalent Ca(3) atoms to form SCa6 octahedra that share corners with three equivalent S(1)Ca3Sn tetrahedra, corners with three equivalent S(3)Ca3Sn tetrahedra, corners with three equivalent S(7)Ca3Sn trigonal pyramids,  a faceface with one S(4)Ca6 octahedra, and  a faceface with one S(6)Ca6 octahedra. In the sixth S site, S(6) is bonded to three equivalent Ca(1) and three equivalent Ca(3) atoms to form SCa6 octahedra that share corners with three equivalent S(4)Ca6 octahedra, corners with three equivalent S(2)Ca3Sn tetrahedra, corners with three equivalent S(3)Ca3Sn tetrahedra,  a faceface with one S(5)Ca6 octahedra, and faces with three equivalent S(7)Ca3Sn trigonal pyramids. The corner-sharing octahedra are not tilted. In the seventh S site, S(7) is bonded to one Ca(3), two equivalent Ca(1), and one Sn(1) atom to form distorted SCa3Sn trigonal pyramids that share  a cornercorner with one S(5)Ca6 octahedra, corners with two equivalent S(4)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra,  a cornercorner with one S(3)Ca3Sn tetrahedra, corners with two equivalent S(2)Ca3Sn tetrahedra, corners with four equivalent S(7)Ca3Sn trigonal pyramids, and  a faceface with one S(6)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 37-64°. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Ca(2), two equivalent Ca(3), and one Sn(2) atom. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Sn(3) atom. is represented by the CIF file [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.020
_cell_length_b   9.020
_cell_length_c   11.784
_cell_angle_alpha   67.496
_cell_angle_beta   67.496
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   744.847
_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  0.505  0.994  0.996  1.0
  Ca  Ca1  1  0.994  0.505  0.996  1.0
  Ca  Ca2  1  0.505  0.505  0.996  1.0
  Ca  Ca3  1  0.301  0.733  0.664  1.0
  Ca  Ca4  1  0.733  0.301  0.664  1.0
  Ca  Ca5  1  0.301  0.301  0.664  1.0
  Ca  Ca6  1  0.702  0.271  0.326  1.0
  Ca  Ca7  1  0.271  0.702  0.326  1.0
  Ca  Ca8  1  0.702  0.702  0.326  1.0
  Sn  Sn9  1  0.008  0.008  0.976  1.0
  Sn  Sn10  1  0.223  0.223  0.332  1.0
  Sn  Sn11  1  0.788  0.788  0.635  1.0
  S  S12  1  0.085  0.085  0.746  1.0
  S  S13  1  0.298  0.298  0.106  1.0
  S  S14  1  0.865  0.865  0.405  1.0
  S  S15  1  0.388  0.388  0.835  1.0
  S  S16  1  0.500  0.500  0.499  1.0
  S  S17  1  0.616  0.616  0.151  1.0
  S  S18  1  0.836  0.269  0.059  1.0
  S  S19  1  0.269  0.836  0.059  1.0
  S  S20  1  0.836  0.836  0.059  1.0
  S  S21  1  0.342  0.909  0.407  1.0
  S  S22  1  0.909  0.342  0.407  1.0
  S  S23  1  0.342  0.342  0.407  1.0
  S  S24  1  0.616  0.038  0.729  1.0
  S  S25  1  0.038  0.616  0.729  1.0
  S  S26  1  0.616  0.616  0.729  1.0
[/CIF]
.
The material structure described by Ca3SnS5 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), one S(6), one S(9), and two equivalent S(7) atoms. In the second Ca site, Ca(2) is bonded to one S(1), one S(4), one S(5), one S(8), and two equivalent S(9) atoms to form distorted CaS6 pentagonal pyramids that share  a cornercorner with one Ca(3)S6 pentagonal pyramid, corners with two equivalent Ca(2)S6 pentagonal pyramids,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra, corners with two equivalent Sn(3)S4 tetrahedra, edges with two equivalent Ca(3)S6 pentagonal pyramids, and faces with two equivalent Ca(2)S6 pentagonal pyramids. In the third Ca site, Ca(3) is bonded to one S(3), one S(5), one S(6), one S(7), and two equivalent S(8) atoms to form distorted CaS6 pentagonal pyramids that share  a cornercorner with one Ca(2)S6 pentagonal pyramid, corners with two equivalent Ca(3)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, edges with two equivalent Ca(2)S6 pentagonal pyramids, and faces with two equivalent Ca(3)S6 pentagonal pyramids. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1) and three equivalent S(7) atoms to form SnS4 tetrahedra that share corners with three equivalent Ca(2)S6 pentagonal pyramids and corners with three equivalent Ca(3)S6 pentagonal pyramids. In the second Sn site, Sn(2) is bonded to one S(2) and three equivalent S(8) atoms to form SnS4 tetrahedra that share corners with three equivalent Ca(2)S6 pentagonal pyramids and corners with six equivalent Ca(3)S6 pentagonal pyramids. In the third Sn site, Sn(3) is bonded to one S(3) and three equivalent S(9) atoms to form SnS4 tetrahedra that share corners with three equivalent Ca(3)S6 pentagonal pyramids and corners with six equivalent Ca(2)S6 pentagonal pyramids. There are nine inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(2) and one Sn(1) atom to form SCa3Sn tetrahedra that share corners with three equivalent S(4)Ca6 octahedra, corners with three equivalent S(5)Ca6 octahedra, and corners with three equivalent S(7)Ca3Sn trigonal pyramids. The corner-sharing octahedral tilt angles range from 22-55°. In the second S site, S(2) is bonded to three equivalent Ca(1) and one Sn(2) atom to form SCa3Sn tetrahedra that share corners with three equivalent S(6)Ca6 octahedra, corners with six equivalent S(7)Ca3Sn trigonal pyramids, and  a faceface with one S(4)Ca6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third S site, S(3) is bonded to three equivalent Ca(3) and one Sn(3) atom to form SCa3Sn tetrahedra that share corners with three equivalent S(5)Ca6 octahedra, corners with three equivalent S(6)Ca6 octahedra, and corners with three equivalent S(7)Ca3Sn trigonal pyramids. The corner-sharing octahedral tilt angles range from 24-55°. In the fourth S site, S(4) is bonded to three equivalent Ca(1) and three equivalent Ca(2) atoms to form distorted SCa6 octahedra that share corners with three equivalent S(6)Ca6 octahedra, corners with three equivalent S(1)Ca3Sn tetrahedra, corners with six equivalent S(7)Ca3Sn trigonal pyramids,  a faceface with one S(5)Ca6 octahedra, and  a faceface with one S(2)Ca3Sn tetrahedra. The corner-sharing octahedra are not tilted. In the fifth S site, S(5) is bonded to three equivalent Ca(2) and three equivalent Ca(3) atoms to form SCa6 octahedra that share corners with three equivalent S(1)Ca3Sn tetrahedra, corners with three equivalent S(3)Ca3Sn tetrahedra, corners with three equivalent S(7)Ca3Sn trigonal pyramids,  a faceface with one S(4)Ca6 octahedra, and  a faceface with one S(6)Ca6 octahedra. In the sixth S site, S(6) is bonded to three equivalent Ca(1) and three equivalent Ca(3) atoms to form SCa6 octahedra that share corners with three equivalent S(4)Ca6 octahedra, corners with three equivalent S(2)Ca3Sn tetrahedra, corners with three equivalent S(3)Ca3Sn tetrahedra,  a faceface with one S(5)Ca6 octahedra, and faces with three equivalent S(7)Ca3Sn trigonal pyramids. The corner-sharing octahedra are not tilted. In the seventh S site, S(7) is bonded to one Ca(3), two equivalent Ca(1), and one Sn(1) atom to form distorted SCa3Sn trigonal pyramids that share  a cornercorner with one S(5)Ca6 octahedra, corners with two equivalent S(4)Ca6 octahedra,  a cornercorner with one S(1)Ca3Sn tetrahedra,  a cornercorner with one S(3)Ca3Sn tetrahedra, corners with two equivalent S(2)Ca3Sn tetrahedra, corners with four equivalent S(7)Ca3Sn trigonal pyramids, and  a faceface with one S(6)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 37-64°. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Ca(2), two equivalent Ca(3), and one Sn(2) atom. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Sn(3) atom. is represented by the CIF file [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.020
_cell_length_b   9.020
_cell_length_c   11.784
_cell_angle_alpha   67.496
_cell_angle_beta   67.496
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   744.847
_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  0.505  0.994  0.996  1.0
  Ca  Ca1  1  0.994  0.505  0.996  1.0
  Ca  Ca2  1  0.505  0.505  0.996  1.0
  Ca  Ca3  1  0.301  0.733  0.664  1.0
  Ca  Ca4  1  0.733  0.301  0.664  1.0
  Ca  Ca5  1  0.301  0.301  0.664  1.0
  Ca  Ca6  1  0.702  0.271  0.326  1.0
  Ca  Ca7  1  0.271  0.702  0.326  1.0
  Ca  Ca8  1  0.702  0.702  0.326  1.0
  Sn  Sn9  1  0.008  0.008  0.976  1.0
  Sn  Sn10  1  0.223  0.223  0.332  1.0
  Sn  Sn11  1  0.788  0.788  0.635  1.0
  S  S12  1  0.085  0.085  0.746  1.0
  S  S13  1  0.298  0.298  0.106  1.0
  S  S14  1  0.865  0.865  0.405  1.0
  S  S15  1  0.388  0.388  0.835  1.0
  S  S16  1  0.500  0.500  0.499  1.0
  S  S17  1  0.616  0.616  0.151  1.0
  S  S18  1  0.836  0.269  0.059  1.0
  S  S19  1  0.269  0.836  0.059  1.0
  S  S20  1  0.836  0.836  0.059  1.0
  S  S21  1  0.342  0.909  0.407  1.0
  S  S22  1  0.909  0.342  0.407  1.0
  S  S23  1  0.342  0.342  0.407  1.0
  S  S24  1  0.616  0.038  0.729  1.0
  S  S25  1  0.038  0.616  0.729  1.0
  S  S26  1  0.616  0.616  0.729  1.0
[/CIF]
.