The structure described by CaSnS3 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one S(1), one S(2), one S(9), two equivalent S(3), and two equivalent S(5) atoms to form distorted CaS7 pentagonal bipyramids that share  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(2)S6 octahedra, edges with two equivalent Ca(1)S7 pentagonal bipyramids,  an edgeedge with one Sn(1)S4 tetrahedra, and  an edgeedge with one Sn(2)S4 tetrahedra. In the second Ca site, Ca(2) is bonded to one S(1), one S(2), one S(5), one S(6), one S(7), and one S(8) atom to form distorted CaS6 octahedra that share  a cornercorner with one Sn(2)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, corners with three equivalent Sn(1)S4 tetrahedra, edges with two equivalent Ca(1)S7 pentagonal bipyramids, and  an edgeedge with one Sn(3)S4 tetrahedra. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(7), and one S(8) atom. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(5), one S(6), one S(7), and one S(9) atom to form distorted SnS4 tetrahedra that share corners with three equivalent Ca(2)S6 octahedra,  a cornercorner with one Ca(1)S7 pentagonal bipyramid,  a cornercorner with one Sn(2)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, and  an edgeedge with one Ca(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 40-66°. In the second Sn site, Sn(2) is bonded to one S(3), one S(4), one S(8), and one S(9) atom to form distorted SnS4 tetrahedra that share  a cornercorner with one Ca(2)S6 octahedra,  a cornercorner with one Ca(1)S7 pentagonal bipyramid,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, and  an edgeedge with one Ca(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 64°. In the third Sn site, Sn(3) is bonded to one S(1), one S(2), one S(4), and one S(6) atom to form SnS4 tetrahedra that share  a cornercorner with one Ca(2)S6 octahedra, corners with two equivalent Ca(1)S7 pentagonal bipyramids,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra, and  an edgeedge with one Ca(2)S6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are nine inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Sn(3) atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the second S site, S(2) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Sn(3) atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the third S site, S(3) is bonded to one Ca(3), two equivalent Ca(1), and one Sn(2) atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the fourth S site, S(4) is bonded in a distorted trigonal planar geometry to one Ca(3), one Sn(2), and one Sn(3) atom. In the fifth S site, S(5) is bonded to one Ca(2), two equivalent Ca(1), and one Sn(1) atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the sixth S site, S(6) is bonded in a distorted trigonal planar geometry to one Ca(2), one Sn(1), and one Sn(3) atom. In the seventh S site, S(7) is bonded in a trigonal planar geometry to one Ca(2), one Ca(3), and one Sn(1) atom. In the eighth S site, S(8) is bonded in a trigonal planar geometry to one Ca(2), one Ca(3), and one Sn(2) atom. In the ninth S site, S(9) is bonded in a T-shaped geometry to one Ca(1), one Sn(1), and one Sn(2) atom. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.313
_cell_length_b   9.605
_cell_length_c   10.342
_cell_angle_alpha   103.555
_cell_angle_beta   96.070
_cell_angle_gamma   90.118
_symmetry_Int_Tables_number   1
_cell_volume   893.977
_cell_formula_units_Z   6
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  0.970  0.241  0.970  1.0
  Ca  Ca1  1  0.030  0.759  0.030  1.0
  Ca  Ca2  1  0.259  0.922  0.714  1.0
  Ca  Ca3  1  0.741  0.078  0.286  1.0
  Ca  Ca4  1  0.257  0.434  0.719  1.0
  Ca  Ca5  1  0.743  0.566  0.281  1.0
  Sn  Sn6  1  0.211  0.059  0.332  1.0
  Sn  Sn7  1  0.789  0.941  0.668  1.0
  Sn  Sn8  1  0.215  0.606  0.325  1.0
  Sn  Sn9  1  0.785  0.394  0.675  1.0
  Sn  Sn10  1  0.446  0.272  0.091  1.0
  Sn  Sn11  1  0.554  0.728  0.909  1.0
  S  S12  1  0.706  0.273  0.108  1.0
  S  S13  1  0.294  0.727  0.892  1.0
  S  S14  1  0.271  0.221  0.900  1.0
  S  S15  1  0.729  0.779  0.100  1.0
  S  S16  1  0.007  0.518  0.171  1.0
  S  S17  1  0.993  0.482  0.829  1.0
  S  S18  1  0.437  0.516  0.224  1.0
  S  S19  1  0.563  0.484  0.776  1.0
  S  S20  1  0.007  0.071  0.176  1.0
  S  S21  1  0.993  0.929  0.824  1.0
  S  S22  1  0.437  0.118  0.246  1.0
  S  S23  1  0.563  0.882  0.754  1.0
  S  S24  1  0.219  0.141  0.567  1.0
  S  S25  1  0.781  0.859  0.433  1.0
  S  S26  1  0.221  0.636  0.557  1.0
  S  S27  1  0.779  0.364  0.443  1.0
  S  S28  1  0.281  0.814  0.244  1.0
  S  S29  1  0.719  0.186  0.756  1.0
[/CIF]
.
The structure described by CaSnS3 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one S(1), one S(2), one S(9), two equivalent S(3), and two equivalent S(5) atoms to form distorted CaS7 pentagonal bipyramids that share  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(2)S6 octahedra, edges with two equivalent Ca(1)S7 pentagonal bipyramids,  an edgeedge with one Sn(1)S4 tetrahedra, and  an edgeedge with one Sn(2)S4 tetrahedra. In the second Ca site, Ca(2) is bonded to one S(1), one S(2), one S(5), one S(6), one S(7), and one S(8) atom to form distorted CaS6 octahedra that share  a cornercorner with one Sn(2)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, corners with three equivalent Sn(1)S4 tetrahedra, edges with two equivalent Ca(1)S7 pentagonal bipyramids, and  an edgeedge with one Sn(3)S4 tetrahedra. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(7), and one S(8) atom. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(5), one S(6), one S(7), and one S(9) atom to form distorted SnS4 tetrahedra that share corners with three equivalent Ca(2)S6 octahedra,  a cornercorner with one Ca(1)S7 pentagonal bipyramid,  a cornercorner with one Sn(2)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, and  an edgeedge with one Ca(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 40-66°. In the second Sn site, Sn(2) is bonded to one S(3), one S(4), one S(8), and one S(9) atom to form distorted SnS4 tetrahedra that share  a cornercorner with one Ca(2)S6 octahedra,  a cornercorner with one Ca(1)S7 pentagonal bipyramid,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(3)S4 tetrahedra, and  an edgeedge with one Ca(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 64°. In the third Sn site, Sn(3) is bonded to one S(1), one S(2), one S(4), and one S(6) atom to form SnS4 tetrahedra that share  a cornercorner with one Ca(2)S6 octahedra, corners with two equivalent Ca(1)S7 pentagonal bipyramids,  a cornercorner with one Sn(1)S4 tetrahedra,  a cornercorner with one Sn(2)S4 tetrahedra, and  an edgeedge with one Ca(2)S6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are nine inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Sn(3) atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the second S site, S(2) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Sn(3) atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the third S site, S(3) is bonded to one Ca(3), two equivalent Ca(1), and one Sn(2) atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the fourth S site, S(4) is bonded in a distorted trigonal planar geometry to one Ca(3), one Sn(2), and one Sn(3) atom. In the fifth S site, S(5) is bonded to one Ca(2), two equivalent Ca(1), and one Sn(1) atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the sixth S site, S(6) is bonded in a distorted trigonal planar geometry to one Ca(2), one Sn(1), and one Sn(3) atom. In the seventh S site, S(7) is bonded in a trigonal planar geometry to one Ca(2), one Ca(3), and one Sn(1) atom. In the eighth S site, S(8) is bonded in a trigonal planar geometry to one Ca(2), one Ca(3), and one Sn(2) atom. In the ninth S site, S(9) is bonded in a T-shaped geometry to one Ca(1), one Sn(1), and one Sn(2) atom. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.313
_cell_length_b   9.605
_cell_length_c   10.342
_cell_angle_alpha   103.555
_cell_angle_beta   96.070
_cell_angle_gamma   90.118
_symmetry_Int_Tables_number   1
_cell_volume   893.977
_cell_formula_units_Z   6
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  0.970  0.241  0.970  1.0
  Ca  Ca1  1  0.030  0.759  0.030  1.0
  Ca  Ca2  1  0.259  0.922  0.714  1.0
  Ca  Ca3  1  0.741  0.078  0.286  1.0
  Ca  Ca4  1  0.257  0.434  0.719  1.0
  Ca  Ca5  1  0.743  0.566  0.281  1.0
  Sn  Sn6  1  0.211  0.059  0.332  1.0
  Sn  Sn7  1  0.789  0.941  0.668  1.0
  Sn  Sn8  1  0.215  0.606  0.325  1.0
  Sn  Sn9  1  0.785  0.394  0.675  1.0
  Sn  Sn10  1  0.446  0.272  0.091  1.0
  Sn  Sn11  1  0.554  0.728  0.909  1.0
  S  S12  1  0.706  0.273  0.108  1.0
  S  S13  1  0.294  0.727  0.892  1.0
  S  S14  1  0.271  0.221  0.900  1.0
  S  S15  1  0.729  0.779  0.100  1.0
  S  S16  1  0.007  0.518  0.171  1.0
  S  S17  1  0.993  0.482  0.829  1.0
  S  S18  1  0.437  0.516  0.224  1.0
  S  S19  1  0.563  0.484  0.776  1.0
  S  S20  1  0.007  0.071  0.176  1.0
  S  S21  1  0.993  0.929  0.824  1.0
  S  S22  1  0.437  0.118  0.246  1.0
  S  S23  1  0.563  0.882  0.754  1.0
  S  S24  1  0.219  0.141  0.567  1.0
  S  S25  1  0.781  0.859  0.433  1.0
  S  S26  1  0.221  0.636  0.557  1.0
  S  S27  1  0.779  0.364  0.443  1.0
  S  S28  1  0.281  0.814  0.244  1.0
  S  S29  1  0.719  0.186  0.756  1.0
[/CIF]
.