The crystal structure described by CaSnS3 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted CaS6 octahedra that share corners with two equivalent Ca(1)S6 octahedra, corners with six equivalent Sn(1)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, and faces with two equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-86°. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted SnS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, corners with six equivalent Sn(1)S6 octahedra, and faces with two equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-86°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Sn(1), and one S(2) atom. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.953
_cell_length_b   4.953
_cell_length_c   5.399
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.828
_symmetry_Int_Tables_number   1
_cell_volume   124.562
_cell_formula_units_Z   1
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  0.193  0.193  0.000  1.0
  Sn  Sn1  1  0.666  0.666  0.500  1.0
  S  S2  1  0.695  0.695  0.000  1.0
  S  S3  1  0.374  0.092  0.500  1.0
  S  S4  1  0.092  0.374  0.500  1.0
[/CIF]
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The crystal structure described by CaSnS3 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted CaS6 octahedra that share corners with two equivalent Ca(1)S6 octahedra, corners with six equivalent Sn(1)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, and faces with two equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-86°. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted SnS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, corners with six equivalent Sn(1)S6 octahedra, and faces with two equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-86°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Sn(1), and one S(2) atom. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.953
_cell_length_b   4.953
_cell_length_c   5.399
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.828
_symmetry_Int_Tables_number   1
_cell_volume   124.562
_cell_formula_units_Z   1
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  0.193  0.193  0.000  1.0
  Sn  Sn1  1  0.666  0.666  0.500  1.0
  S  S2  1  0.695  0.695  0.000  1.0
  S  S3  1  0.374  0.092  0.500  1.0
  S  S4  1  0.092  0.374  0.500  1.0
[/CIF]
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