The material structure described by CaSnS3 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent S(4) and three equivalent S(2) atoms. Sn(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted corner-sharing SCa3Sn2 square pyramids. In the second S site, S(2) is bonded in a trigonal planar geometry to three equivalent Ca(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Ca(2) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.782
_cell_length_b   7.855
_cell_length_c   14.033
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   527.069
_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  0.441  0.823  0.500  1.0
  Ca  Ca1  1  0.559  0.323  0.500  1.0
  Ca  Ca2  1  0.255  0.218  0.000  1.0
  Ca  Ca3  1  0.745  0.718  0.000  1.0
  Sn  Sn4  1  0.056  0.560  0.713  1.0
  Sn  Sn5  1  0.056  0.560  0.287  1.0
  Sn  Sn6  1  0.944  0.060  0.287  1.0
  Sn  Sn7  1  0.944  0.060  0.713  1.0
  S  S8  1  0.059  0.502  0.500  1.0
  S  S9  1  0.941  0.002  0.500  1.0
  S  S10  1  0.246  0.559  0.000  1.0
  S  S11  1  0.754  0.059  0.000  1.0
  S  S12  1  0.445  0.080  0.651  1.0
  S  S13  1  0.445  0.080  0.349  1.0
  S  S14  1  0.555  0.580  0.349  1.0
  S  S15  1  0.555  0.580  0.651  1.0
  S  S16  1  0.037  0.814  0.821  1.0
  S  S17  1  0.037  0.814  0.179  1.0
  S  S18  1  0.963  0.314  0.179  1.0
  S  S19  1  0.963  0.314  0.821  1.0
[/CIF]
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The material structure described by CaSnS3 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to three equivalent S(1) and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent S(4) and three equivalent S(2) atoms. Sn(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted corner-sharing SCa3Sn2 square pyramids. In the second S site, S(2) is bonded in a trigonal planar geometry to three equivalent Ca(2) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Ca(2) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.782
_cell_length_b   7.855
_cell_length_c   14.033
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   527.069
_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  0.441  0.823  0.500  1.0
  Ca  Ca1  1  0.559  0.323  0.500  1.0
  Ca  Ca2  1  0.255  0.218  0.000  1.0
  Ca  Ca3  1  0.745  0.718  0.000  1.0
  Sn  Sn4  1  0.056  0.560  0.713  1.0
  Sn  Sn5  1  0.056  0.560  0.287  1.0
  Sn  Sn6  1  0.944  0.060  0.287  1.0
  Sn  Sn7  1  0.944  0.060  0.713  1.0
  S  S8  1  0.059  0.502  0.500  1.0
  S  S9  1  0.941  0.002  0.500  1.0
  S  S10  1  0.246  0.559  0.000  1.0
  S  S11  1  0.754  0.059  0.000  1.0
  S  S12  1  0.445  0.080  0.651  1.0
  S  S13  1  0.445  0.080  0.349  1.0
  S  S14  1  0.555  0.580  0.349  1.0
  S  S15  1  0.555  0.580  0.651  1.0
  S  S16  1  0.037  0.814  0.821  1.0
  S  S17  1  0.037  0.814  0.179  1.0
  S  S18  1  0.963  0.314  0.179  1.0
  S  S19  1  0.963  0.314  0.821  1.0
[/CIF]
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