The compound described by CaSnS3 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one S(10), one S(11), one S(12), one S(14), one S(17), and one S(18) atom to form distorted CaS6 octahedra that share  a cornercorner with one Sn(4)S4 tetrahedra,  a cornercorner with one Sn(5)S5 trigonal bipyramid,  a cornercorner with one Sn(6)S4 trigonal pyramid,  an edgeedge with one Ca(2)S5 square pyramid,  an edgeedge with one Sn(4)S4 tetrahedra, and  an edgeedge with one Sn(6)S4 trigonal pyramid. In the second Ca site, Ca(2) is bonded to one S(11), one S(12), one S(3), one S(4), and one S(6) atom to form distorted CaS5 square pyramids that share  a cornercorner with one Sn(1)S4 tetrahedra, corners with two equivalent Sn(4)S4 tetrahedra, corners with two equivalent Ca(3)S5 trigonal bipyramids,  an edgeedge with one Ca(1)S6 octahedra, and  an edgeedge with one Sn(5)S5 trigonal bipyramid. In the third Ca site, Ca(3) is bonded to one S(13), one S(15), one S(4), one S(6), and one S(7) atom to form distorted CaS5 trigonal bipyramids that share corners with two equivalent Ca(2)S5 square pyramids,  a cornercorner with one Sn(4)S4 tetrahedra, and edges with two equivalent Sn(5)S5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one S(13), one S(15), one S(17), one S(2), and one S(8) atom. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one S(1), one S(10), one S(13), one S(14), one S(15), one S(18), and one S(2) atom. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to one S(11), one S(12), one S(16), one S(17), one S(3), and one S(5) atom. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(3), one S(5), and one S(9) atom to form distorted SnS4 tetrahedra that share  a cornercorner with one Ca(2)S5 square pyramid. In the second Sn site, Sn(2) is bonded in a distorted T-shaped geometry to one S(4), one S(5), and one S(6) atom. In the third Sn site, Sn(3) is bonded in a trigonal non-coplanar geometry to one S(7), one S(8), and one S(9) atom. In the fourth Sn site, Sn(4) is bonded to one S(10), one S(11), one S(12), and one S(7) atom to form SnS4 tetrahedra that share  a cornercorner with one Ca(1)S6 octahedra, corners with two equivalent Ca(2)S5 square pyramids,  a cornercorner with one Ca(3)S5 trigonal bipyramid, and  an edgeedge with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the fifth Sn site, Sn(5) is bonded to one S(13), one S(14), one S(15), one S(4), and one S(6) atom to form distorted SnS5 trigonal bipyramids that share  a cornercorner with one Ca(1)S6 octahedra,  a cornercorner with one Sn(6)S4 trigonal pyramid,  an edgeedge with one Ca(2)S5 square pyramid, and edges with two equivalent Ca(3)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth Sn site, Sn(6) is bonded to one S(14), one S(17), one S(18), and one S(8) atom to form distorted SnS4 trigonal pyramids that share  a cornercorner with one Ca(1)S6 octahedra,  a cornercorner with one Sn(5)S5 trigonal bipyramid, and  an edgeedge with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are eighteen inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Ca(5), one S(16), and one S(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(4), one Ca(5), one Sn(1), and one S(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ca(2), one Ca(6), and one Sn(1) atom. In the fourth S site, S(4) is bonded to one Ca(2), one Ca(3), one Sn(2), and one Sn(5) atom to form distorted SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(14)Ca2Sn2 trigonal pyramid and  an edgeedge with one S(15)Ca3Sn trigonal pyramid. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(6), one Sn(1), and one Sn(2) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Sn(2), and one Sn(5) atom. In the seventh S site, S(7) is bonded in a trigonal non-coplanar geometry to one Ca(3), one Sn(3), and one Sn(4) atom. In the eighth S site, S(8) is bonded in a distorted T-shaped geometry to one Ca(4), one Sn(3), and one Sn(6) atom. In the ninth S site, S(9) is bonded in a bent 120 degrees geometry to one Sn(1) and one Sn(3) atom. In the tenth S site, S(10) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(5), and one Sn(4) atom. In the eleventh S site, S(11) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(6), and one Sn(4) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(6), and one Sn(4) atom. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Ca(4), one Ca(5), and one Sn(5) atom. In the fourteenth S site, S(14) is bonded to one Ca(1), one Ca(5), one Sn(5), and one Sn(6) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(4)Ca2Sn2 trigonal pyramid, corners with two equivalent S(15)Ca3Sn trigonal pyramids, and  an edgeedge with one S(17)Ca3Sn trigonal pyramid. In the fifteenth S site, S(15) is bonded to one Ca(3), one Ca(4), one Ca(5), and one Sn(5) atom to form SCa3Sn trigonal pyramids that share  a cornercorner with one S(17)Ca3Sn trigonal pyramid, corners with two equivalent S(14)Ca2Sn2 trigonal pyramids, and  an edgeedge with one S(4)Ca2Sn2 trigonal pyramid. In the sixteenth S site, S(16) is bonded in an L-shaped geometry to one Ca(6) and one S(1) atom. In the seventeenth S site, S(17) is bonded to one Ca(1), one Ca(4), one Ca(6), and one Sn(6) atom to form SCa3Sn trigonal pyramids that share  a cornercorner with one S(15)Ca3Sn trigonal pyramid and  an edgeedge with one S(14)Ca2Sn2 trigonal pyramid. In the eighteenth S site, S(18) is bonded in a T-shaped geometry to one Ca(1), one Ca(5), and one Sn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.994
_cell_length_b   10.741
_cell_length_c   12.558
_cell_angle_alpha   110.229
_cell_angle_beta   90.253
_cell_angle_gamma   92.727
_symmetry_Int_Tables_number   1
_cell_volume   883.994
_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  0.857  0.455  0.884  1.0
  Ca  Ca1  1  0.041  0.464  0.213  1.0
  Ca  Ca2  1  0.540  0.648  0.437  1.0
  Ca  Ca3  1  0.034  0.949  0.703  1.0
  Ca  Ca4  1  0.455  0.650  0.753  1.0
  Ca  Ca5  1  0.380  0.269  0.988  1.0
  Sn  Sn6  1  0.176  0.054  0.111  1.0
  Sn  Sn7  1  0.523  0.253  0.378  1.0
  Sn  Sn8  1  0.098  0.864  0.355  1.0
  Sn  Sn9  1  0.500  0.639  0.089  1.0
  Sn  Sn10  1  0.018  0.562  0.546  1.0
  Sn  Sn11  1  0.283  0.264  0.672  1.0
  S  S12  1  0.521  0.950  0.870  1.0
  S  S13  1  0.233  0.904  0.899  1.0
  S  S14  1  0.011  0.216  0.064  1.0
  S  S15  1  0.798  0.450  0.381  1.0
  S  S16  1  0.504  0.135  0.155  1.0
  S  S17  1  0.277  0.432  0.387  1.0
  S  S18  1  0.446  0.782  0.286  1.0
  S  S19  1  0.283  0.050  0.519  1.0
  S  S20  1  0.967  0.966  0.220  1.0
  S  S21  1  0.671  0.708  0.953  1.0
  S  S22  1  0.196  0.522  0.028  1.0
  S  S23  1  0.685  0.454  0.093  1.0
  S  S24  1  0.261  0.746  0.591  1.0
  S  S25  1  0.095  0.472  0.696  1.0
  S  S26  1  0.771  0.725  0.640  1.0
  S  S27  1  0.566  0.093  0.798  1.0
  S  S28  1  0.088  0.219  0.813  1.0
  S  S29  1  0.588  0.380  0.693  1.0
[/CIF]
.
The compound described by CaSnS3 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one S(10), one S(11), one S(12), one S(14), one S(17), and one S(18) atom to form distorted CaS6 octahedra that share  a cornercorner with one Sn(4)S4 tetrahedra,  a cornercorner with one Sn(5)S5 trigonal bipyramid,  a cornercorner with one Sn(6)S4 trigonal pyramid,  an edgeedge with one Ca(2)S5 square pyramid,  an edgeedge with one Sn(4)S4 tetrahedra, and  an edgeedge with one Sn(6)S4 trigonal pyramid. In the second Ca site, Ca(2) is bonded to one S(11), one S(12), one S(3), one S(4), and one S(6) atom to form distorted CaS5 square pyramids that share  a cornercorner with one Sn(1)S4 tetrahedra, corners with two equivalent Sn(4)S4 tetrahedra, corners with two equivalent Ca(3)S5 trigonal bipyramids,  an edgeedge with one Ca(1)S6 octahedra, and  an edgeedge with one Sn(5)S5 trigonal bipyramid. In the third Ca site, Ca(3) is bonded to one S(13), one S(15), one S(4), one S(6), and one S(7) atom to form distorted CaS5 trigonal bipyramids that share corners with two equivalent Ca(2)S5 square pyramids,  a cornercorner with one Sn(4)S4 tetrahedra, and edges with two equivalent Sn(5)S5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one S(13), one S(15), one S(17), one S(2), and one S(8) atom. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one S(1), one S(10), one S(13), one S(14), one S(15), one S(18), and one S(2) atom. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to one S(11), one S(12), one S(16), one S(17), one S(3), and one S(5) atom. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(3), one S(5), and one S(9) atom to form distorted SnS4 tetrahedra that share  a cornercorner with one Ca(2)S5 square pyramid. In the second Sn site, Sn(2) is bonded in a distorted T-shaped geometry to one S(4), one S(5), and one S(6) atom. In the third Sn site, Sn(3) is bonded in a trigonal non-coplanar geometry to one S(7), one S(8), and one S(9) atom. In the fourth Sn site, Sn(4) is bonded to one S(10), one S(11), one S(12), and one S(7) atom to form SnS4 tetrahedra that share  a cornercorner with one Ca(1)S6 octahedra, corners with two equivalent Ca(2)S5 square pyramids,  a cornercorner with one Ca(3)S5 trigonal bipyramid, and  an edgeedge with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the fifth Sn site, Sn(5) is bonded to one S(13), one S(14), one S(15), one S(4), and one S(6) atom to form distorted SnS5 trigonal bipyramids that share  a cornercorner with one Ca(1)S6 octahedra,  a cornercorner with one Sn(6)S4 trigonal pyramid,  an edgeedge with one Ca(2)S5 square pyramid, and edges with two equivalent Ca(3)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth Sn site, Sn(6) is bonded to one S(14), one S(17), one S(18), and one S(8) atom to form distorted SnS4 trigonal pyramids that share  a cornercorner with one Ca(1)S6 octahedra,  a cornercorner with one Sn(5)S5 trigonal bipyramid, and  an edgeedge with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are eighteen inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Ca(5), one S(16), and one S(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(4), one Ca(5), one Sn(1), and one S(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ca(2), one Ca(6), and one Sn(1) atom. In the fourth S site, S(4) is bonded to one Ca(2), one Ca(3), one Sn(2), and one Sn(5) atom to form distorted SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(14)Ca2Sn2 trigonal pyramid and  an edgeedge with one S(15)Ca3Sn trigonal pyramid. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(6), one Sn(1), and one Sn(2) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Sn(2), and one Sn(5) atom. In the seventh S site, S(7) is bonded in a trigonal non-coplanar geometry to one Ca(3), one Sn(3), and one Sn(4) atom. In the eighth S site, S(8) is bonded in a distorted T-shaped geometry to one Ca(4), one Sn(3), and one Sn(6) atom. In the ninth S site, S(9) is bonded in a bent 120 degrees geometry to one Sn(1) and one Sn(3) atom. In the tenth S site, S(10) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(5), and one Sn(4) atom. In the eleventh S site, S(11) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(6), and one Sn(4) atom. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(6), and one Sn(4) atom. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Ca(4), one Ca(5), and one Sn(5) atom. In the fourteenth S site, S(14) is bonded to one Ca(1), one Ca(5), one Sn(5), and one Sn(6) atom to form SCa2Sn2 trigonal pyramids that share  a cornercorner with one S(4)Ca2Sn2 trigonal pyramid, corners with two equivalent S(15)Ca3Sn trigonal pyramids, and  an edgeedge with one S(17)Ca3Sn trigonal pyramid. In the fifteenth S site, S(15) is bonded to one Ca(3), one Ca(4), one Ca(5), and one Sn(5) atom to form SCa3Sn trigonal pyramids that share  a cornercorner with one S(17)Ca3Sn trigonal pyramid, corners with two equivalent S(14)Ca2Sn2 trigonal pyramids, and  an edgeedge with one S(4)Ca2Sn2 trigonal pyramid. In the sixteenth S site, S(16) is bonded in an L-shaped geometry to one Ca(6) and one S(1) atom. In the seventeenth S site, S(17) is bonded to one Ca(1), one Ca(4), one Ca(6), and one Sn(6) atom to form SCa3Sn trigonal pyramids that share  a cornercorner with one S(15)Ca3Sn trigonal pyramid and  an edgeedge with one S(14)Ca2Sn2 trigonal pyramid. In the eighteenth S site, S(18) is bonded in a T-shaped geometry to one Ca(1), one Ca(5), and one Sn(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.994
_cell_length_b   10.741
_cell_length_c   12.558
_cell_angle_alpha   110.229
_cell_angle_beta   90.253
_cell_angle_gamma   92.727
_symmetry_Int_Tables_number   1
_cell_volume   883.994
_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  0.857  0.455  0.884  1.0
  Ca  Ca1  1  0.041  0.464  0.213  1.0
  Ca  Ca2  1  0.540  0.648  0.437  1.0
  Ca  Ca3  1  0.034  0.949  0.703  1.0
  Ca  Ca4  1  0.455  0.650  0.753  1.0
  Ca  Ca5  1  0.380  0.269  0.988  1.0
  Sn  Sn6  1  0.176  0.054  0.111  1.0
  Sn  Sn7  1  0.523  0.253  0.378  1.0
  Sn  Sn8  1  0.098  0.864  0.355  1.0
  Sn  Sn9  1  0.500  0.639  0.089  1.0
  Sn  Sn10  1  0.018  0.562  0.546  1.0
  Sn  Sn11  1  0.283  0.264  0.672  1.0
  S  S12  1  0.521  0.950  0.870  1.0
  S  S13  1  0.233  0.904  0.899  1.0
  S  S14  1  0.011  0.216  0.064  1.0
  S  S15  1  0.798  0.450  0.381  1.0
  S  S16  1  0.504  0.135  0.155  1.0
  S  S17  1  0.277  0.432  0.387  1.0
  S  S18  1  0.446  0.782  0.286  1.0
  S  S19  1  0.283  0.050  0.519  1.0
  S  S20  1  0.967  0.966  0.220  1.0
  S  S21  1  0.671  0.708  0.953  1.0
  S  S22  1  0.196  0.522  0.028  1.0
  S  S23  1  0.685  0.454  0.093  1.0
  S  S24  1  0.261  0.746  0.591  1.0
  S  S25  1  0.095  0.472  0.696  1.0
  S  S26  1  0.771  0.725  0.640  1.0
  S  S27  1  0.566  0.093  0.798  1.0
  S  S28  1  0.088  0.219  0.813  1.0
  S  S29  1  0.588  0.380  0.693  1.0
[/CIF]
.