The compound described by CaSnS3 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. In the second Ca site, Ca(2) is bonded in a hexagonal planar geometry to six equivalent S(2) atoms. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of face and corner-sharing SnS6 octahedra. The corner-sharing octahedra are not tilted. In the second Sn site, Sn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form face-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Sn(1) atoms to form a mixture of face and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent Sn(2) atoms. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Sn(1) and one Sn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   6.806
_cell_length_c   25.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1019.853
_cell_formula_units_Z   8
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  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.250  1.0
  Ca  Ca3  1  0.000  0.000  0.750  1.0
  Ca  Ca4  1  0.333  0.667  0.414  1.0
  Ca  Ca5  1  0.667  0.333  0.586  1.0
  Ca  Ca6  1  0.667  0.333  0.914  1.0
  Ca  Ca7  1  0.333  0.667  0.086  1.0
  Sn  Sn8  1  0.333  0.667  0.934  1.0
  Sn  Sn9  1  0.667  0.333  0.066  1.0
  Sn  Sn10  1  0.667  0.333  0.434  1.0
  Sn  Sn11  1  0.333  0.667  0.566  1.0
  Sn  Sn12  1  0.333  0.667  0.811  1.0
  Sn  Sn13  1  0.667  0.333  0.189  1.0
  Sn  Sn14  1  0.667  0.333  0.311  1.0
  Sn  Sn15  1  0.333  0.667  0.689  1.0
  S  S16  1  0.500  0.500  0.500  1.0
  S  S17  1  0.500  0.000  0.500  1.0
  S  S18  1  0.000  0.500  0.500  1.0
  S  S19  1  0.500  0.500  0.000  1.0
  S  S20  1  0.500  0.000  0.000  1.0
  S  S21  1  0.000  0.500  0.000  1.0
  S  S22  1  0.498  0.502  0.250  1.0
  S  S23  1  0.498  0.996  0.250  1.0
  S  S24  1  0.004  0.502  0.250  1.0
  S  S25  1  0.502  0.498  0.750  1.0
  S  S26  1  0.502  0.004  0.750  1.0
  S  S27  1  0.996  0.498  0.750  1.0
  S  S28  1  0.838  0.162  0.377  1.0
  S  S29  1  0.838  0.677  0.377  1.0
  S  S30  1  0.323  0.162  0.377  1.0
  S  S31  1  0.162  0.838  0.623  1.0
  S  S32  1  0.162  0.323  0.623  1.0
  S  S33  1  0.677  0.838  0.623  1.0
  S  S34  1  0.162  0.838  0.877  1.0
  S  S35  1  0.162  0.323  0.877  1.0
  S  S36  1  0.677  0.838  0.877  1.0
  S  S37  1  0.838  0.162  0.123  1.0
  S  S38  1  0.838  0.677  0.123  1.0
  S  S39  1  0.323  0.162  0.123  1.0
[/CIF]
.
The compound described by CaSnS3 crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. In the second Ca site, Ca(2) is bonded in a hexagonal planar geometry to six equivalent S(2) atoms. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of face and corner-sharing SnS6 octahedra. The corner-sharing octahedra are not tilted. In the second Sn site, Sn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form face-sharing SnS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Sn(1) atoms to form a mixture of face and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent Sn(2) atoms. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Sn(1) and one Sn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   6.806
_cell_length_c   25.425
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1019.853
_cell_formula_units_Z   8
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  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.250  1.0
  Ca  Ca3  1  0.000  0.000  0.750  1.0
  Ca  Ca4  1  0.333  0.667  0.414  1.0
  Ca  Ca5  1  0.667  0.333  0.586  1.0
  Ca  Ca6  1  0.667  0.333  0.914  1.0
  Ca  Ca7  1  0.333  0.667  0.086  1.0
  Sn  Sn8  1  0.333  0.667  0.934  1.0
  Sn  Sn9  1  0.667  0.333  0.066  1.0
  Sn  Sn10  1  0.667  0.333  0.434  1.0
  Sn  Sn11  1  0.333  0.667  0.566  1.0
  Sn  Sn12  1  0.333  0.667  0.811  1.0
  Sn  Sn13  1  0.667  0.333  0.189  1.0
  Sn  Sn14  1  0.667  0.333  0.311  1.0
  Sn  Sn15  1  0.333  0.667  0.689  1.0
  S  S16  1  0.500  0.500  0.500  1.0
  S  S17  1  0.500  0.000  0.500  1.0
  S  S18  1  0.000  0.500  0.500  1.0
  S  S19  1  0.500  0.500  0.000  1.0
  S  S20  1  0.500  0.000  0.000  1.0
  S  S21  1  0.000  0.500  0.000  1.0
  S  S22  1  0.498  0.502  0.250  1.0
  S  S23  1  0.498  0.996  0.250  1.0
  S  S24  1  0.004  0.502  0.250  1.0
  S  S25  1  0.502  0.498  0.750  1.0
  S  S26  1  0.502  0.004  0.750  1.0
  S  S27  1  0.996  0.498  0.750  1.0
  S  S28  1  0.838  0.162  0.377  1.0
  S  S29  1  0.838  0.677  0.377  1.0
  S  S30  1  0.323  0.162  0.377  1.0
  S  S31  1  0.162  0.838  0.623  1.0
  S  S32  1  0.162  0.323  0.623  1.0
  S  S33  1  0.677  0.838  0.623  1.0
  S  S34  1  0.162  0.838  0.877  1.0
  S  S35  1  0.162  0.323  0.877  1.0
  S  S36  1  0.677  0.838  0.877  1.0
  S  S37  1  0.838  0.162  0.123  1.0
  S  S38  1  0.838  0.677  0.123  1.0
  S  S39  1  0.323  0.162  0.123  1.0
[/CIF]
.