The material structure described by CaSn4S9 crystallizes in the trigonal P321 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent S(3) atoms to form distorted corner-sharing SnS6 octahedra. In the second Sn site, Sn(2) is bonded to three equivalent S(2) and three equivalent S(5) atoms to form corner-sharing SnS6 octahedra. In the third Sn site, Sn(3) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form SnS4 tetrahedra that share corners with two equivalent Sn(1)S6 octahedra and corners with two equivalent Sn(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. In the fourth Sn site, Sn(4) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form SnS4 tetrahedra that share corners with two equivalent Sn(2)S6 octahedra,  a cornercorner with one Sn(3)S4 tetrahedra, and  a cornercorner with one Sn(4)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-71°. There are five inequivalent S sites. In the first S site, S(5) is bonded in a water-like geometry to one Sn(2) and one Sn(4) atom. In the second S site, S(1) is bonded in a water-like geometry to two equivalent Sn(4) atoms. In the third S site, S(2) is bonded in a trigonal planar geometry to one Ca(1), one Sn(2), and one Sn(4) atom. In the fourth S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Sn(1), and one Sn(3) atom. In the fifth S site, S(4) is bonded in a water-like geometry to one Sn(3) and one Sn(4) atom. is represented by the CIF card [CIF]
data_CaSn4S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.357
_cell_length_b   14.382
_cell_length_c   14.382
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   1138.708
_cell_formula_units_Z   3
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  1.000  0.672  0.672  1.0
  Ca  Ca1  1  0.000  0.328  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.328  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  Sn  Sn4  1  0.124  0.333  0.667  1.0
  Sn  Sn5  1  0.876  0.667  0.333  1.0
  Sn  Sn6  1  0.500  0.182  0.182  1.0
  Sn  Sn7  1  0.500  0.818  1.000  1.0
  Sn  Sn8  1  0.500  0.000  0.818  1.0
  Sn  Sn9  1  0.390  0.851  0.505  1.0
  Sn  Sn10  1  0.390  0.495  0.346  1.0
  Sn  Sn11  1  0.390  0.654  0.149  1.0
  Sn  Sn12  1  0.610  0.149  0.654  1.0
  Sn  Sn13  1  0.610  0.346  0.495  1.0
  Sn  Sn14  1  0.610  0.505  0.851  1.0
  S  S15  1  0.500  0.518  0.518  1.0
  S  S16  1  0.500  0.482  1.000  1.0
  S  S17  1  0.500  0.000  0.482  1.0
  S  S18  1  0.114  0.827  0.376  1.0
  S  S19  1  0.114  0.624  0.451  1.0
  S  S20  1  0.114  0.549  0.173  1.0
  S  S21  1  0.886  0.173  0.549  1.0
  S  S22  1  0.886  0.451  0.624  1.0
  S  S23  1  0.886  0.376  0.827  1.0
  S  S24  1  0.760  0.882  0.836  1.0
  S  S25  1  0.760  0.164  0.045  1.0
  S  S26  1  0.760  0.955  0.118  1.0
  S  S27  1  0.240  0.118  0.955  1.0
  S  S28  1  0.240  0.045  0.164  1.0
  S  S29  1  0.240  0.836  0.882  1.0
  S  S30  1  0.233  0.901  0.678  1.0
  S  S31  1  0.233  0.322  0.223  1.0
  S  S32  1  0.233  0.777  0.099  1.0
  S  S33  1  0.767  0.099  0.777  1.0
  S  S34  1  0.767  0.223  0.322  1.0
  S  S35  1  0.767  0.678  0.901  1.0
  S  S36  1  0.668  0.738  0.505  1.0
  S  S37  1  0.668  0.495  0.232  1.0
  S  S38  1  0.668  0.768  0.262  1.0
  S  S39  1  0.332  0.262  0.768  1.0
  S  S40  1  0.332  0.232  0.495  1.0
  S  S41  1  0.332  0.505  0.738  1.0
[/CIF]
.
The material structure described by CaSn4S9 crystallizes in the trigonal P321 space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent S(3) atoms to form distorted corner-sharing SnS6 octahedra. In the second Sn site, Sn(2) is bonded to three equivalent S(2) and three equivalent S(5) atoms to form corner-sharing SnS6 octahedra. In the third Sn site, Sn(3) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form SnS4 tetrahedra that share corners with two equivalent Sn(1)S6 octahedra and corners with two equivalent Sn(4)S4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. In the fourth Sn site, Sn(4) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form SnS4 tetrahedra that share corners with two equivalent Sn(2)S6 octahedra,  a cornercorner with one Sn(3)S4 tetrahedra, and  a cornercorner with one Sn(4)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-71°. There are five inequivalent S sites. In the first S site, S(5) is bonded in a water-like geometry to one Sn(2) and one Sn(4) atom. In the second S site, S(1) is bonded in a water-like geometry to two equivalent Sn(4) atoms. In the third S site, S(2) is bonded in a trigonal planar geometry to one Ca(1), one Sn(2), and one Sn(4) atom. In the fourth S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Sn(1), and one Sn(3) atom. In the fifth S site, S(4) is bonded in a water-like geometry to one Sn(3) and one Sn(4) atom. is represented by the CIF card [CIF]
data_CaSn4S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.357
_cell_length_b   14.382
_cell_length_c   14.382
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   1138.708
_cell_formula_units_Z   3
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  1.000  0.672  0.672  1.0
  Ca  Ca1  1  0.000  0.328  0.000  1.0
  Ca  Ca2  1  0.000  0.000  0.328  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
  Sn  Sn4  1  0.124  0.333  0.667  1.0
  Sn  Sn5  1  0.876  0.667  0.333  1.0
  Sn  Sn6  1  0.500  0.182  0.182  1.0
  Sn  Sn7  1  0.500  0.818  1.000  1.0
  Sn  Sn8  1  0.500  0.000  0.818  1.0
  Sn  Sn9  1  0.390  0.851  0.505  1.0
  Sn  Sn10  1  0.390  0.495  0.346  1.0
  Sn  Sn11  1  0.390  0.654  0.149  1.0
  Sn  Sn12  1  0.610  0.149  0.654  1.0
  Sn  Sn13  1  0.610  0.346  0.495  1.0
  Sn  Sn14  1  0.610  0.505  0.851  1.0
  S  S15  1  0.500  0.518  0.518  1.0
  S  S16  1  0.500  0.482  1.000  1.0
  S  S17  1  0.500  0.000  0.482  1.0
  S  S18  1  0.114  0.827  0.376  1.0
  S  S19  1  0.114  0.624  0.451  1.0
  S  S20  1  0.114  0.549  0.173  1.0
  S  S21  1  0.886  0.173  0.549  1.0
  S  S22  1  0.886  0.451  0.624  1.0
  S  S23  1  0.886  0.376  0.827  1.0
  S  S24  1  0.760  0.882  0.836  1.0
  S  S25  1  0.760  0.164  0.045  1.0
  S  S26  1  0.760  0.955  0.118  1.0
  S  S27  1  0.240  0.118  0.955  1.0
  S  S28  1  0.240  0.045  0.164  1.0
  S  S29  1  0.240  0.836  0.882  1.0
  S  S30  1  0.233  0.901  0.678  1.0
  S  S31  1  0.233  0.322  0.223  1.0
  S  S32  1  0.233  0.777  0.099  1.0
  S  S33  1  0.767  0.099  0.777  1.0
  S  S34  1  0.767  0.223  0.322  1.0
  S  S35  1  0.767  0.678  0.901  1.0
  S  S36  1  0.668  0.738  0.505  1.0
  S  S37  1  0.668  0.495  0.232  1.0
  S  S38  1  0.668  0.768  0.262  1.0
  S  S39  1  0.332  0.262  0.768  1.0
  S  S40  1  0.332  0.232  0.495  1.0
  S  S41  1  0.332  0.505  0.738  1.0
[/CIF]
.