The material structure described by CaSnS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent S(1) atoms to form distorted CaS6 pentagonal pyramids that share corners with nine equivalent Sn(1)S6 octahedra, edges with three equivalent Ca(1)S6 pentagonal pyramids, and  a faceface with one Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. Sn(1) is bonded to six equivalent S(1) atoms to form SnS6 octahedra that share corners with nine equivalent Ca(1)S6 pentagonal pyramids, edges with three equivalent Sn(1)S6 octahedra, and  a faceface with one Ca(1)S6 pentagonal pyramid. S(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.340
_cell_length_b   7.340
_cell_length_c   7.340
_cell_angle_alpha   54.814
_cell_angle_beta   54.814
_cell_angle_gamma   54.814
_symmetry_Int_Tables_number   1
_cell_volume   245.893
_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  0.640  0.640  0.640  1.0
  Ca  Ca1  1  0.360  0.360  0.360  1.0
  Sn  Sn2  1  0.844  0.844  0.844  1.0
  Sn  Sn3  1  0.156  0.156  0.156  1.0
  S  S4  1  0.441  0.786  0.034  1.0
  S  S5  1  0.786  0.034  0.441  1.0
  S  S6  1  0.034  0.441  0.786  1.0
  S  S7  1  0.559  0.214  0.966  1.0
  S  S8  1  0.214  0.966  0.559  1.0
  S  S9  1  0.966  0.559  0.214  1.0
[/CIF]
.
The material structure described by CaSnS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Ca(1) is bonded to six equivalent S(1) atoms to form distorted CaS6 pentagonal pyramids that share corners with nine equivalent Sn(1)S6 octahedra, edges with three equivalent Ca(1)S6 pentagonal pyramids, and  a faceface with one Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-63°. Sn(1) is bonded to six equivalent S(1) atoms to form SnS6 octahedra that share corners with nine equivalent Ca(1)S6 pentagonal pyramids, edges with three equivalent Sn(1)S6 octahedra, and  a faceface with one Ca(1)S6 pentagonal pyramid. S(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.340
_cell_length_b   7.340
_cell_length_c   7.340
_cell_angle_alpha   54.814
_cell_angle_beta   54.814
_cell_angle_gamma   54.814
_symmetry_Int_Tables_number   1
_cell_volume   245.893
_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  0.640  0.640  0.640  1.0
  Ca  Ca1  1  0.360  0.360  0.360  1.0
  Sn  Sn2  1  0.844  0.844  0.844  1.0
  Sn  Sn3  1  0.156  0.156  0.156  1.0
  S  S4  1  0.441  0.786  0.034  1.0
  S  S5  1  0.786  0.034  0.441  1.0
  S  S6  1  0.034  0.441  0.786  1.0
  S  S7  1  0.559  0.214  0.966  1.0
  S  S8  1  0.214  0.966  0.559  1.0
  S  S9  1  0.966  0.559  0.214  1.0
[/CIF]
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