The structure described by CaSnS3 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 6-coordinate geometry to one S(1), two equivalent S(2), and three equivalent S(3) atoms. Sn(1) is bonded to one S(2), one S(3), and three equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing SnS5 trigonal bipyramids. 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 in a 3-coordinate geometry to two equivalent Ca(1) and one Sn(1) atom. In the third S site, S(3) is bonded to three equivalent Ca(1) and one Sn(1) atom to form a mixture of edge and corner-sharing SCa3Sn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.364
_cell_length_b   6.701
_cell_length_c   14.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.544
_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  0.223  0.342  0.876  1.0
  Ca  Ca1  1  0.277  0.658  0.376  1.0
  Ca  Ca2  1  0.723  0.158  0.124  1.0
  Ca  Ca3  1  0.777  0.842  0.624  1.0
  Sn  Sn4  1  0.713  0.825  0.907  1.0
  Sn  Sn5  1  0.787  0.175  0.407  1.0
  Sn  Sn6  1  0.213  0.675  0.093  1.0
  Sn  Sn7  1  0.287  0.325  0.593  1.0
  S  S8  1  0.238  0.773  0.926  1.0
  S  S9  1  0.262  0.227  0.426  1.0
  S  S10  1  0.738  0.727  0.074  1.0
  S  S11  1  0.762  0.273  0.574  1.0
  S  S12  1  0.751  0.589  0.784  1.0
  S  S13  1  0.749  0.411  0.284  1.0
  S  S14  1  0.251  0.911  0.216  1.0
  S  S15  1  0.249  0.089  0.716  1.0
  S  S16  1  0.730  0.179  0.917  1.0
  S  S17  1  0.770  0.821  0.417  1.0
  S  S18  1  0.230  0.321  0.083  1.0
  S  S19  1  0.270  0.679  0.583  1.0
[/CIF]
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The structure described by CaSnS3 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 6-coordinate geometry to one S(1), two equivalent S(2), and three equivalent S(3) atoms. Sn(1) is bonded to one S(2), one S(3), and three equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing SnS5 trigonal bipyramids. 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 in a 3-coordinate geometry to two equivalent Ca(1) and one Sn(1) atom. In the third S site, S(3) is bonded to three equivalent Ca(1) and one Sn(1) atom to form a mixture of edge and corner-sharing SCa3Sn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.364
_cell_length_b   6.701
_cell_length_c   14.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.544
_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  0.223  0.342  0.876  1.0
  Ca  Ca1  1  0.277  0.658  0.376  1.0
  Ca  Ca2  1  0.723  0.158  0.124  1.0
  Ca  Ca3  1  0.777  0.842  0.624  1.0
  Sn  Sn4  1  0.713  0.825  0.907  1.0
  Sn  Sn5  1  0.787  0.175  0.407  1.0
  Sn  Sn6  1  0.213  0.675  0.093  1.0
  Sn  Sn7  1  0.287  0.325  0.593  1.0
  S  S8  1  0.238  0.773  0.926  1.0
  S  S9  1  0.262  0.227  0.426  1.0
  S  S10  1  0.738  0.727  0.074  1.0
  S  S11  1  0.762  0.273  0.574  1.0
  S  S12  1  0.751  0.589  0.784  1.0
  S  S13  1  0.749  0.411  0.284  1.0
  S  S14  1  0.251  0.911  0.216  1.0
  S  S15  1  0.249  0.089  0.716  1.0
  S  S16  1  0.730  0.179  0.917  1.0
  S  S17  1  0.770  0.821  0.417  1.0
  S  S18  1  0.230  0.321  0.083  1.0
  S  S19  1  0.270  0.679  0.583  1.0
[/CIF]
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