The material 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 face-sharing CaS6 pentagonal pyramids. Sn(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Sn(1), and two equivalent S(2) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Sn(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.923
_cell_length_b   5.821
_cell_length_c   5.821
_cell_angle_alpha   91.810
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.861
_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  0.000  0.297  0.703  1.0
  Sn  Sn1  1  0.500  0.891  0.109  1.0
  S  S2  1  0.500  0.549  0.451  1.0
  S  S3  1  0.500  0.917  0.674  1.0
  S  S4  1  0.500  0.326  0.083  1.0
[/CIF]
.
The material 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 face-sharing CaS6 pentagonal pyramids. Sn(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Sn(1), and two equivalent S(2) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Sn(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.923
_cell_length_b   5.821
_cell_length_c   5.821
_cell_angle_alpha   91.810
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.861
_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  0.000  0.297  0.703  1.0
  Sn  Sn1  1  0.500  0.891  0.109  1.0
  S  S2  1  0.500  0.549  0.451  1.0
  S  S3  1  0.500  0.917  0.674  1.0
  S  S4  1  0.500  0.326  0.083  1.0
[/CIF]
.