The material described by CaSnS3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded to one S(1) and six equivalent S(2) atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent Sn(1)S6 octahedra, edges with four equivalent Sn(1)S6 octahedra, and edges with six equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with four equivalent Sn(1)S6 octahedra, corners with two equivalent Ca(1)S7 pentagonal bipyramids, edges with four equivalent Sn(1)S6 octahedra, and edges with four equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1) and four equivalent Sn(1) atoms to form SCaSn4 square pyramids that share corners with four equivalent S(1)CaSn4 square pyramids, corners with six equivalent S(2)Ca3Sn tetrahedra, edges with four equivalent S(1)CaSn4 square pyramids, and edges with four equivalent S(2)Ca3Sn tetrahedra. In the second S site, S(2) is bonded to three equivalent Ca(1) and one Sn(1) atom to form distorted SCa3Sn tetrahedra that share corners with three equivalent S(1)CaSn4 square pyramids, corners with ten equivalent S(2)Ca3Sn tetrahedra, edges with two equivalent S(1)CaSn4 square pyramids, and edges with three equivalent S(2)Ca3Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   7.731
_cell_length_c   8.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   104.829
_symmetry_Int_Tables_number   1
_cell_volume   239.903
_cell_formula_units_Z   2
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  0.704  0.407  0.750  1.0
  Ca  Ca1  1  0.296  0.593  0.250  1.0
  Sn  Sn2  1  0.000  0.000  0.500  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.513  0.025  0.750  1.0
  S  S5  1  0.487  0.975  0.250  1.0
  S  S6  1  0.839  0.677  0.494  1.0
  S  S7  1  0.161  0.323  0.506  1.0
  S  S8  1  0.839  0.677  0.006  1.0
  S  S9  1  0.161  0.323  0.994  1.0
[/CIF]
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The material described by CaSnS3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded to one S(1) and six equivalent S(2) atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent Sn(1)S6 octahedra, edges with four equivalent Sn(1)S6 octahedra, and edges with six equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with four equivalent Sn(1)S6 octahedra, corners with two equivalent Ca(1)S7 pentagonal bipyramids, edges with four equivalent Sn(1)S6 octahedra, and edges with four equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1) and four equivalent Sn(1) atoms to form SCaSn4 square pyramids that share corners with four equivalent S(1)CaSn4 square pyramids, corners with six equivalent S(2)Ca3Sn tetrahedra, edges with four equivalent S(1)CaSn4 square pyramids, and edges with four equivalent S(2)Ca3Sn tetrahedra. In the second S site, S(2) is bonded to three equivalent Ca(1) and one Sn(1) atom to form distorted SCa3Sn tetrahedra that share corners with three equivalent S(1)CaSn4 square pyramids, corners with ten equivalent S(2)Ca3Sn tetrahedra, edges with two equivalent S(1)CaSn4 square pyramids, and edges with three equivalent S(2)Ca3Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   7.731
_cell_length_c   8.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   104.829
_symmetry_Int_Tables_number   1
_cell_volume   239.903
_cell_formula_units_Z   2
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  0.704  0.407  0.750  1.0
  Ca  Ca1  1  0.296  0.593  0.250  1.0
  Sn  Sn2  1  0.000  0.000  0.500  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.513  0.025  0.750  1.0
  S  S5  1  0.487  0.975  0.250  1.0
  S  S6  1  0.839  0.677  0.494  1.0
  S  S7  1  0.161  0.323  0.506  1.0
  S  S8  1  0.839  0.677  0.006  1.0
  S  S9  1  0.161  0.323  0.994  1.0
[/CIF]
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