The material described by CaSnS3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Sn(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1) and three equivalent Sn(1) atoms. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with six equivalent S(3)Ca4Sn square pyramids, edges with four equivalent S(3)Ca4Sn square pyramids, and edges with four equivalent S(2)Ca3Sn2 trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Ca(1) and one Sn(1) atom to form SCa4Sn square pyramids that share corners with four equivalent S(3)Ca4Sn square pyramids, corners with six equivalent S(2)Ca3Sn2 trigonal bipyramids, edges with four equivalent S(3)Ca4Sn square pyramids, and edges with four equivalent S(2)Ca3Sn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   8.307
_cell_length_c   13.791
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   440.303
_cell_formula_units_Z   4
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  0.250  0.062  0.181  1.0
  Ca  Ca1  1  0.250  0.562  0.319  1.0
  Ca  Ca2  1  0.750  0.938  0.819  1.0
  Ca  Ca3  1  0.750  0.438  0.681  1.0
  Sn  Sn4  1  0.250  0.321  0.944  1.0
  Sn  Sn5  1  0.250  0.821  0.556  1.0
  Sn  Sn6  1  0.750  0.679  0.056  1.0
  Sn  Sn7  1  0.750  0.179  0.444  1.0
  S  S8  1  0.250  0.482  0.109  1.0
  S  S9  1  0.250  0.982  0.391  1.0
  S  S10  1  0.750  0.518  0.891  1.0
  S  S11  1  0.750  0.018  0.609  1.0
  S  S12  1  0.250  0.357  0.510  1.0
  S  S13  1  0.250  0.857  0.990  1.0
  S  S14  1  0.750  0.643  0.490  1.0
  S  S15  1  0.750  0.143  0.010  1.0
  S  S16  1  0.250  0.198  0.781  1.0
  S  S17  1  0.250  0.698  0.719  1.0
  S  S18  1  0.750  0.802  0.219  1.0
  S  S19  1  0.750  0.302  0.281  1.0
[/CIF]
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The material described by CaSnS3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Sn(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1) and three equivalent Sn(1) atoms. In the second S site, S(2) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with six equivalent S(3)Ca4Sn square pyramids, edges with four equivalent S(3)Ca4Sn square pyramids, and edges with four equivalent S(2)Ca3Sn2 trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Ca(1) and one Sn(1) atom to form SCa4Sn square pyramids that share corners with four equivalent S(3)Ca4Sn square pyramids, corners with six equivalent S(2)Ca3Sn2 trigonal bipyramids, edges with four equivalent S(3)Ca4Sn square pyramids, and edges with four equivalent S(2)Ca3Sn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   8.307
_cell_length_c   13.791
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   440.303
_cell_formula_units_Z   4
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  0.250  0.062  0.181  1.0
  Ca  Ca1  1  0.250  0.562  0.319  1.0
  Ca  Ca2  1  0.750  0.938  0.819  1.0
  Ca  Ca3  1  0.750  0.438  0.681  1.0
  Sn  Sn4  1  0.250  0.321  0.944  1.0
  Sn  Sn5  1  0.250  0.821  0.556  1.0
  Sn  Sn6  1  0.750  0.679  0.056  1.0
  Sn  Sn7  1  0.750  0.179  0.444  1.0
  S  S8  1  0.250  0.482  0.109  1.0
  S  S9  1  0.250  0.982  0.391  1.0
  S  S10  1  0.750  0.518  0.891  1.0
  S  S11  1  0.750  0.018  0.609  1.0
  S  S12  1  0.250  0.357  0.510  1.0
  S  S13  1  0.250  0.857  0.990  1.0
  S  S14  1  0.750  0.643  0.490  1.0
  S  S15  1  0.750  0.143  0.010  1.0
  S  S16  1  0.250  0.198  0.781  1.0
  S  S17  1  0.250  0.698  0.719  1.0
  S  S18  1  0.750  0.802  0.219  1.0
  S  S19  1  0.750  0.302  0.281  1.0
[/CIF]
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