The material described by Ca3SnS5 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(6), two equivalent S(7), and two equivalent S(9) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one S(1), one S(3), one S(4), one S(5), and two equivalent S(8) atoms. In the third Ca site, Ca(3) is bonded in a distorted hexagonal planar geometry to one S(2), one S(3), one S(8), one S(9), and two equivalent S(7) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(9) atoms. In the second Sn site, Sn(2) is bonded in a tetrahedral geometry to one S(6) and three equivalent S(8) atoms. In the third Sn site, Sn(3) is bonded to one S(1) and three equivalent S(7) atoms to form SnS4 tetrahedra that share  a cornercorner with one S(4)Ca3SnS tetrahedra. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ca(2), one Sn(3), and one S(4) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ca(3) atoms. In the third S site, S(3) is bonded to three equivalent Ca(2) and three equivalent Ca(3) atoms to form distorted SCa6 octahedra that share corners with three equivalent S(4)Ca3SnS tetrahedra, corners with three equivalent S(9)Ca3Sn trigonal pyramids, edges with three equivalent S(7)Ca4Sn trigonal bipyramids, and faces with three equivalent S(8)Ca3Sn tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Ca(2), one Sn(1), and one S(1) atom to form distorted SCa3SnS tetrahedra that share corners with three equivalent S(3)Ca6 octahedra,  a cornercorner with one Sn(3)S4 tetrahedra, corners with six equivalent S(8)Ca3Sn tetrahedra, and corners with three equivalent S(9)Ca3Sn trigonal pyramids. The corner-sharing octahedral tilt angles are 24°. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to three equivalent Ca(2) atoms. In the sixth S site, S(6) is bonded to three equivalent Ca(1) and one Sn(2) atom to form distorted SCa3Sn trigonal pyramids that share corners with three equivalent S(8)Ca3Sn tetrahedra, corners with six equivalent S(9)Ca3Sn trigonal pyramids, and edges with three equivalent S(7)Ca4Sn trigonal bipyramids. In the seventh S site, S(7) is bonded to two equivalent Ca(1), two equivalent Ca(3), and one Sn(3) atom to form distorted SCa4Sn trigonal bipyramids that share corners with two equivalent S(8)Ca3Sn tetrahedra, corners with two equivalent S(7)Ca4Sn trigonal bipyramids, corners with two equivalent S(9)Ca3Sn trigonal pyramids,  an edgeedge with one S(3)Ca6 octahedra, edges with two equivalent S(7)Ca4Sn trigonal bipyramids,  an edgeedge with one S(6)Ca3Sn trigonal pyramid, and edges with two equivalent S(9)Ca3Sn trigonal pyramids. In the eighth S site, S(8) is bonded to one Ca(3), two equivalent Ca(2), and one Sn(2) atom to form distorted SCa3Sn tetrahedra that share corners with two equivalent S(4)Ca3SnS tetrahedra, corners with four equivalent S(8)Ca3Sn tetrahedra, corners with two equivalent S(7)Ca4Sn trigonal bipyramids,  a cornercorner with one S(6)Ca3Sn trigonal pyramid,  a cornercorner with one S(9)Ca3Sn trigonal pyramid, and  a faceface with one S(3)Ca6 octahedra. In the ninth S site, S(9) is bonded to one Ca(3), two equivalent Ca(1), and one Sn(1) atom to form SCa3Sn trigonal pyramids that share  a cornercorner with one S(3)Ca6 octahedra,  a cornercorner with one S(8)Ca3Sn tetrahedra,  a cornercorner with one S(4)Ca3SnS tetrahedra, corners with two equivalent S(7)Ca4Sn trigonal bipyramids, corners with two equivalent S(6)Ca3Sn trigonal pyramids, corners with four equivalent S(9)Ca3Sn trigonal pyramids, and edges with two equivalent S(7)Ca4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.841
_cell_length_b   8.841
_cell_length_c   12.131
_cell_angle_alpha   68.629
_cell_angle_beta   68.629
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   744.981
_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  0.514  0.514  0.966  1.0
  Ca  Ca1  1  0.005  0.514  0.966  1.0
  Ca  Ca2  1  0.514  0.005  0.966  1.0
  Ca  Ca3  1  0.070  0.070  0.346  1.0
  Ca  Ca4  1  0.513  0.070  0.346  1.0
  Ca  Ca5  1  0.070  0.513  0.346  1.0
  Ca  Ca6  1  0.259  0.259  0.693  1.0
  Ca  Ca7  1  0.788  0.259  0.693  1.0
  Ca  Ca8  1  0.259  0.788  0.693  1.0
  Sn  Sn9  1  0.992  0.992  0.025  1.0
  Sn  Sn10  1  0.555  0.555  0.336  1.0
  Sn  Sn11  1  0.770  0.770  0.691  1.0
  S  S12  1  0.840  0.840  0.480  1.0
  S  S13  1  0.409  0.409  0.773  1.0
  S  S14  1  0.147  0.147  0.560  1.0
  S  S15  1  0.920  0.920  0.239  1.0
  S  S16  1  0.269  0.269  0.194  1.0
  S  S17  1  0.630  0.630  0.109  1.0
  S  S18  1  0.876  0.876  0.791  1.0
  S  S19  1  0.458  0.876  0.791  1.0
  S  S20  1  0.876  0.458  0.791  1.0
  S  S21  1  0.381  0.381  0.427  1.0
  S  S22  1  0.811  0.381  0.427  1.0
  S  S23  1  0.381  0.811  0.427  1.0
  S  S24  1  0.162  0.162  0.964  1.0
  S  S25  1  0.713  0.162  0.964  1.0
  S  S26  1  0.162  0.713  0.964  1.0
[/CIF]
.
The material described by Ca3SnS5 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(6), two equivalent S(7), and two equivalent S(9) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one S(1), one S(3), one S(4), one S(5), and two equivalent S(8) atoms. In the third Ca site, Ca(3) is bonded in a distorted hexagonal planar geometry to one S(2), one S(3), one S(8), one S(9), and two equivalent S(7) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(9) atoms. In the second Sn site, Sn(2) is bonded in a tetrahedral geometry to one S(6) and three equivalent S(8) atoms. In the third Sn site, Sn(3) is bonded to one S(1) and three equivalent S(7) atoms to form SnS4 tetrahedra that share  a cornercorner with one S(4)Ca3SnS tetrahedra. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Ca(2), one Sn(3), and one S(4) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ca(3) atoms. In the third S site, S(3) is bonded to three equivalent Ca(2) and three equivalent Ca(3) atoms to form distorted SCa6 octahedra that share corners with three equivalent S(4)Ca3SnS tetrahedra, corners with three equivalent S(9)Ca3Sn trigonal pyramids, edges with three equivalent S(7)Ca4Sn trigonal bipyramids, and faces with three equivalent S(8)Ca3Sn tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Ca(2), one Sn(1), and one S(1) atom to form distorted SCa3SnS tetrahedra that share corners with three equivalent S(3)Ca6 octahedra,  a cornercorner with one Sn(3)S4 tetrahedra, corners with six equivalent S(8)Ca3Sn tetrahedra, and corners with three equivalent S(9)Ca3Sn trigonal pyramids. The corner-sharing octahedral tilt angles are 24°. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to three equivalent Ca(2) atoms. In the sixth S site, S(6) is bonded to three equivalent Ca(1) and one Sn(2) atom to form distorted SCa3Sn trigonal pyramids that share corners with three equivalent S(8)Ca3Sn tetrahedra, corners with six equivalent S(9)Ca3Sn trigonal pyramids, and edges with three equivalent S(7)Ca4Sn trigonal bipyramids. In the seventh S site, S(7) is bonded to two equivalent Ca(1), two equivalent Ca(3), and one Sn(3) atom to form distorted SCa4Sn trigonal bipyramids that share corners with two equivalent S(8)Ca3Sn tetrahedra, corners with two equivalent S(7)Ca4Sn trigonal bipyramids, corners with two equivalent S(9)Ca3Sn trigonal pyramids,  an edgeedge with one S(3)Ca6 octahedra, edges with two equivalent S(7)Ca4Sn trigonal bipyramids,  an edgeedge with one S(6)Ca3Sn trigonal pyramid, and edges with two equivalent S(9)Ca3Sn trigonal pyramids. In the eighth S site, S(8) is bonded to one Ca(3), two equivalent Ca(2), and one Sn(2) atom to form distorted SCa3Sn tetrahedra that share corners with two equivalent S(4)Ca3SnS tetrahedra, corners with four equivalent S(8)Ca3Sn tetrahedra, corners with two equivalent S(7)Ca4Sn trigonal bipyramids,  a cornercorner with one S(6)Ca3Sn trigonal pyramid,  a cornercorner with one S(9)Ca3Sn trigonal pyramid, and  a faceface with one S(3)Ca6 octahedra. In the ninth S site, S(9) is bonded to one Ca(3), two equivalent Ca(1), and one Sn(1) atom to form SCa3Sn trigonal pyramids that share  a cornercorner with one S(3)Ca6 octahedra,  a cornercorner with one S(8)Ca3Sn tetrahedra,  a cornercorner with one S(4)Ca3SnS tetrahedra, corners with two equivalent S(7)Ca4Sn trigonal bipyramids, corners with two equivalent S(6)Ca3Sn trigonal pyramids, corners with four equivalent S(9)Ca3Sn trigonal pyramids, and edges with two equivalent S(7)Ca4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.841
_cell_length_b   8.841
_cell_length_c   12.131
_cell_angle_alpha   68.629
_cell_angle_beta   68.629
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   744.981
_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  0.514  0.514  0.966  1.0
  Ca  Ca1  1  0.005  0.514  0.966  1.0
  Ca  Ca2  1  0.514  0.005  0.966  1.0
  Ca  Ca3  1  0.070  0.070  0.346  1.0
  Ca  Ca4  1  0.513  0.070  0.346  1.0
  Ca  Ca5  1  0.070  0.513  0.346  1.0
  Ca  Ca6  1  0.259  0.259  0.693  1.0
  Ca  Ca7  1  0.788  0.259  0.693  1.0
  Ca  Ca8  1  0.259  0.788  0.693  1.0
  Sn  Sn9  1  0.992  0.992  0.025  1.0
  Sn  Sn10  1  0.555  0.555  0.336  1.0
  Sn  Sn11  1  0.770  0.770  0.691  1.0
  S  S12  1  0.840  0.840  0.480  1.0
  S  S13  1  0.409  0.409  0.773  1.0
  S  S14  1  0.147  0.147  0.560  1.0
  S  S15  1  0.920  0.920  0.239  1.0
  S  S16  1  0.269  0.269  0.194  1.0
  S  S17  1  0.630  0.630  0.109  1.0
  S  S18  1  0.876  0.876  0.791  1.0
  S  S19  1  0.458  0.876  0.791  1.0
  S  S20  1  0.876  0.458  0.791  1.0
  S  S21  1  0.381  0.381  0.427  1.0
  S  S22  1  0.811  0.381  0.427  1.0
  S  S23  1  0.381  0.811  0.427  1.0
  S  S24  1  0.162  0.162  0.964  1.0
  S  S25  1  0.713  0.162  0.964  1.0
  S  S26  1  0.162  0.713  0.964  1.0
[/CIF]
.