The material described by CaSnS3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted CaS6 octahedra that share corners with four equivalent Ca(1)S6 octahedra, corners with five equivalent Sn(1)S4 tetrahedra, edges with two equivalent Ca(1)S6 octahedra, and  an edgeedge with one Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-69°. Sn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SnS4 tetrahedra that share corners with five equivalent Ca(1)S6 octahedra, corners with two equivalent Sn(1)S4 tetrahedra, and  an edgeedge with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-75°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar 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 corner and edge-sharing SCa3Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.209
_cell_length_b   7.360
_cell_length_c   7.423
_cell_angle_alpha   80.651
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   550.313
_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  0.402  0.752  0.906  1.0
  Ca  Ca1  1  0.902  0.748  0.094  1.0
  Ca  Ca2  1  0.598  0.248  0.094  1.0
  Ca  Ca3  1  0.098  0.252  0.906  1.0
  Sn  Sn4  1  0.802  0.009  0.658  1.0
  Sn  Sn5  1  0.302  0.491  0.342  1.0
  Sn  Sn6  1  0.198  0.991  0.342  1.0
  Sn  Sn7  1  0.698  0.509  0.658  1.0
  S  S8  1  0.275  0.198  0.549  1.0
  S  S9  1  0.775  0.302  0.451  1.0
  S  S10  1  0.725  0.802  0.451  1.0
  S  S11  1  0.225  0.698  0.549  1.0
  S  S12  1  0.015  0.938  0.772  1.0
  S  S13  1  0.515  0.562  0.228  1.0
  S  S14  1  0.985  0.062  0.228  1.0
  S  S15  1  0.485  0.438  0.772  1.0
  S  S16  1  0.665  0.931  0.926  1.0
  S  S17  1  0.165  0.569  0.074  1.0
  S  S18  1  0.335  0.069  0.074  1.0
  S  S19  1  0.835  0.431  0.926  1.0
[/CIF]
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The material described by CaSnS3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted CaS6 octahedra that share corners with four equivalent Ca(1)S6 octahedra, corners with five equivalent Sn(1)S4 tetrahedra, edges with two equivalent Ca(1)S6 octahedra, and  an edgeedge with one Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-69°. Sn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form SnS4 tetrahedra that share corners with five equivalent Ca(1)S6 octahedra, corners with two equivalent Sn(1)S4 tetrahedra, and  an edgeedge with one Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-75°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar 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 corner and edge-sharing SCa3Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.209
_cell_length_b   7.360
_cell_length_c   7.423
_cell_angle_alpha   80.651
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   550.313
_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  0.402  0.752  0.906  1.0
  Ca  Ca1  1  0.902  0.748  0.094  1.0
  Ca  Ca2  1  0.598  0.248  0.094  1.0
  Ca  Ca3  1  0.098  0.252  0.906  1.0
  Sn  Sn4  1  0.802  0.009  0.658  1.0
  Sn  Sn5  1  0.302  0.491  0.342  1.0
  Sn  Sn6  1  0.198  0.991  0.342  1.0
  Sn  Sn7  1  0.698  0.509  0.658  1.0
  S  S8  1  0.275  0.198  0.549  1.0
  S  S9  1  0.775  0.302  0.451  1.0
  S  S10  1  0.725  0.802  0.451  1.0
  S  S11  1  0.225  0.698  0.549  1.0
  S  S12  1  0.015  0.938  0.772  1.0
  S  S13  1  0.515  0.562  0.228  1.0
  S  S14  1  0.985  0.062  0.228  1.0
  S  S15  1  0.485  0.438  0.772  1.0
  S  S16  1  0.665  0.931  0.926  1.0
  S  S17  1  0.165  0.569  0.074  1.0
  S  S18  1  0.335  0.069  0.074  1.0
  S  S19  1  0.835  0.431  0.926  1.0
[/CIF]
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