The crystal structure described by CaSnS3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one S(4), one S(5), one S(9), two equivalent S(2), and two equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one S(1), one S(4), one S(5), one S(9), two equivalent S(7), and two equivalent S(8) atoms. In the third Ca site, Ca(3) is bonded to one S(4), one S(5), one S(7), one S(8), one S(9), and two equivalent S(6) atoms to form distorted CaS7 hexagonal pyramids that share corners with two equivalent Ca(3)S7 hexagonal pyramids,  a cornercorner with one S(9)Ca3SnS trigonal bipyramid, and corners with three equivalent Sn(1)S5 trigonal bipyramids. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1), one S(2), one S(3), one S(5), and one S(6) atom to form SnS5 trigonal bipyramids that share corners with three equivalent Ca(3)S7 hexagonal pyramids. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one S(1), one S(6), one S(7), one S(8), and one S(9) atom. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ca(2), one Sn(1), one Sn(2), and one Sn(3) atom. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(6)Ca2Sn2 tetrahedra, corners with two equivalent S(9)Ca3SnS trigonal bipyramids, corners with two equivalent S(2)Ca2Sn2 trigonal pyramids, and edges with three equivalent S(3)Ca2Sn2 trigonal pyramids. In the third S site, S(3) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form distorted SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(6)Ca2Sn2 tetrahedra, corners with two equivalent S(9)Ca3SnS trigonal bipyramids, corners with two equivalent S(3)Ca2Sn2 trigonal pyramids, and edges with three equivalent S(2)Ca2Sn2 trigonal pyramids. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one S(9) atom. In the fifth S site, S(5) is bonded in a see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Sn(1) atom. In the sixth S site, S(6) is bonded to two equivalent Ca(3), one Sn(1), and one Sn(3) atom to form SCa2Sn2 tetrahedra that share corners with two equivalent S(6)Ca2Sn2 tetrahedra, corners with three equivalent S(9)Ca3SnS trigonal bipyramids,  a cornercorner with one S(2)Ca2Sn2 trigonal pyramid, and  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Sn(3), and one S(8) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Sn(3), and one S(7) atom. In the ninth S site, S(9) is bonded to one Ca(1), one Ca(2), one Ca(3), one Sn(3), and one S(4) atom to form distorted SCa3SnS trigonal bipyramids that share  a cornercorner with one Ca(3)S7 hexagonal pyramid, corners with three equivalent S(6)Ca2Sn2 tetrahedra, corners with two equivalent S(2)Ca2Sn2 trigonal pyramids, and corners with two equivalent S(3)Ca2Sn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.026
_cell_length_b   8.894
_cell_length_c   12.551
_cell_angle_alpha   76.644
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   763.122
_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  0.773  0.557  0.404  1.0
  Ca  Ca1  1  0.273  0.443  0.596  1.0
  Ca  Ca2  1  0.665  0.149  0.849  1.0
  Ca  Ca3  1  0.165  0.851  0.151  1.0
  Ca  Ca4  1  0.187  0.361  0.928  1.0
  Ca  Ca5  1  0.687  0.639  0.072  1.0
  Sn  Sn6  1  0.727  0.684  0.698  1.0
  Sn  Sn7  1  0.227  0.316  0.302  1.0
  Sn  Sn8  1  0.748  0.081  0.467  1.0
  Sn  Sn9  1  0.248  0.919  0.533  1.0
  Sn  Sn10  1  0.638  0.123  0.198  1.0
  Sn  Sn11  1  0.138  0.877  0.802  1.0
  S  S12  1  0.752  0.970  0.689  1.0
  S  S13  1  0.252  0.030  0.311  1.0
  S  S14  1  0.010  0.284  0.473  1.0
  S  S15  1  0.510  0.716  0.527  1.0
  S  S16  1  0.496  0.317  0.441  1.0
  S  S17  1  0.996  0.683  0.559  1.0
  S  S18  1  0.982  0.319  0.749  1.0
  S  S19  1  0.482  0.681  0.251  1.0
  S  S20  1  0.516  0.458  0.779  1.0
  S  S21  1  0.016  0.542  0.221  1.0
  S  S22  1  0.916  0.624  0.886  1.0
  S  S23  1  0.416  0.376  0.114  1.0
  S  S24  1  0.928  0.120  0.041  1.0
  S  S25  1  0.428  0.880  0.959  1.0
  S  S26  1  0.418  0.078  0.030  1.0
  S  S27  1  0.918  0.922  0.970  1.0
  S  S28  1  0.724  0.822  0.233  1.0
  S  S29  1  0.224  0.178  0.767  1.0
[/CIF]
.
The crystal structure described by CaSnS3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one S(4), one S(5), one S(9), two equivalent S(2), and two equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one S(1), one S(4), one S(5), one S(9), two equivalent S(7), and two equivalent S(8) atoms. In the third Ca site, Ca(3) is bonded to one S(4), one S(5), one S(7), one S(8), one S(9), and two equivalent S(6) atoms to form distorted CaS7 hexagonal pyramids that share corners with two equivalent Ca(3)S7 hexagonal pyramids,  a cornercorner with one S(9)Ca3SnS trigonal bipyramid, and corners with three equivalent Sn(1)S5 trigonal bipyramids. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1), one S(2), one S(3), one S(5), and one S(6) atom to form SnS5 trigonal bipyramids that share corners with three equivalent Ca(3)S7 hexagonal pyramids. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one S(1), one S(6), one S(7), one S(8), and one S(9) atom. There are nine inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ca(2), one Sn(1), one Sn(2), and one Sn(3) atom. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(6)Ca2Sn2 tetrahedra, corners with two equivalent S(9)Ca3SnS trigonal bipyramids, corners with two equivalent S(2)Ca2Sn2 trigonal pyramids, and edges with three equivalent S(3)Ca2Sn2 trigonal pyramids. In the third S site, S(3) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form distorted SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(6)Ca2Sn2 tetrahedra, corners with two equivalent S(9)Ca3SnS trigonal bipyramids, corners with two equivalent S(3)Ca2Sn2 trigonal pyramids, and edges with three equivalent S(2)Ca2Sn2 trigonal pyramids. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one S(9) atom. In the fifth S site, S(5) is bonded in a see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Sn(1) atom. In the sixth S site, S(6) is bonded to two equivalent Ca(3), one Sn(1), and one Sn(3) atom to form SCa2Sn2 tetrahedra that share corners with two equivalent S(6)Ca2Sn2 tetrahedra, corners with three equivalent S(9)Ca3SnS trigonal bipyramids,  a cornercorner with one S(2)Ca2Sn2 trigonal pyramid, and  a cornercorner with one S(3)Ca2Sn2 trigonal pyramid. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Sn(3), and one S(8) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(2), one Sn(3), and one S(7) atom. In the ninth S site, S(9) is bonded to one Ca(1), one Ca(2), one Ca(3), one Sn(3), and one S(4) atom to form distorted SCa3SnS trigonal bipyramids that share  a cornercorner with one Ca(3)S7 hexagonal pyramid, corners with three equivalent S(6)Ca2Sn2 tetrahedra, corners with two equivalent S(2)Ca2Sn2 trigonal pyramids, and corners with two equivalent S(3)Ca2Sn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.026
_cell_length_b   8.894
_cell_length_c   12.551
_cell_angle_alpha   76.644
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   763.122
_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  0.773  0.557  0.404  1.0
  Ca  Ca1  1  0.273  0.443  0.596  1.0
  Ca  Ca2  1  0.665  0.149  0.849  1.0
  Ca  Ca3  1  0.165  0.851  0.151  1.0
  Ca  Ca4  1  0.187  0.361  0.928  1.0
  Ca  Ca5  1  0.687  0.639  0.072  1.0
  Sn  Sn6  1  0.727  0.684  0.698  1.0
  Sn  Sn7  1  0.227  0.316  0.302  1.0
  Sn  Sn8  1  0.748  0.081  0.467  1.0
  Sn  Sn9  1  0.248  0.919  0.533  1.0
  Sn  Sn10  1  0.638  0.123  0.198  1.0
  Sn  Sn11  1  0.138  0.877  0.802  1.0
  S  S12  1  0.752  0.970  0.689  1.0
  S  S13  1  0.252  0.030  0.311  1.0
  S  S14  1  0.010  0.284  0.473  1.0
  S  S15  1  0.510  0.716  0.527  1.0
  S  S16  1  0.496  0.317  0.441  1.0
  S  S17  1  0.996  0.683  0.559  1.0
  S  S18  1  0.982  0.319  0.749  1.0
  S  S19  1  0.482  0.681  0.251  1.0
  S  S20  1  0.516  0.458  0.779  1.0
  S  S21  1  0.016  0.542  0.221  1.0
  S  S22  1  0.916  0.624  0.886  1.0
  S  S23  1  0.416  0.376  0.114  1.0
  S  S24  1  0.928  0.120  0.041  1.0
  S  S25  1  0.428  0.880  0.959  1.0
  S  S26  1  0.418  0.078  0.030  1.0
  S  S27  1  0.918  0.922  0.970  1.0
  S  S28  1  0.724  0.822  0.233  1.0
  S  S29  1  0.224  0.178  0.767  1.0
[/CIF]
.