The crystal structure described by CaSn3S7 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Ca(1), one Sn(1), and two equivalent Sn(2) atoms to form a mixture of corner and edge-sharing SCaSn3 tetrahedra. In the second S site, S(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sn(1) atom. In the third S site, S(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sn(2) atom. In the fourth S site, S(3) is bonded to one Ca(1), one Sn(1), and two equivalent Sn(2) atoms to form a mixture of distorted corner and edge-sharing SCaSn3 tetrahedra. is represented by the CIF file [CIF]
data_CaSn3S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.818
_cell_length_b   13.422
_cell_length_c   13.450
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1230.725
_cell_formula_units_Z   4
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  0.181  0.557  0.250  1.0
  Ca  Ca1  1  0.319  0.057  0.250  1.0
  Ca  Ca2  1  0.819  0.443  0.750  1.0
  Ca  Ca3  1  0.681  0.943  0.750  1.0
  Sn  Sn4  1  0.699  0.793  0.250  1.0
  Sn  Sn5  1  0.801  0.293  0.250  1.0
  Sn  Sn6  1  0.301  0.207  0.750  1.0
  Sn  Sn7  1  0.199  0.707  0.750  1.0
  Sn  Sn8  1  0.718  0.684  0.523  1.0
  Sn  Sn9  1  0.782  0.184  0.977  1.0
  Sn  Sn10  1  0.282  0.316  0.023  1.0
  Sn  Sn11  1  0.218  0.816  0.477  1.0
  Sn  Sn12  1  0.282  0.316  0.477  1.0
  Sn  Sn13  1  0.218  0.816  0.023  1.0
  Sn  Sn14  1  0.718  0.684  0.977  1.0
  Sn  Sn15  1  0.782  0.184  0.523  1.0
  S  S16  1  0.691  0.966  0.250  1.0
  S  S17  1  0.809  0.466  0.250  1.0
  S  S18  1  0.309  0.034  0.750  1.0
  S  S19  1  0.191  0.534  0.750  1.0
  S  S20  1  0.726  0.516  0.566  1.0
  S  S21  1  0.774  0.016  0.934  1.0
  S  S22  1  0.274  0.484  0.066  1.0
  S  S23  1  0.226  0.984  0.434  1.0
  S  S24  1  0.274  0.484  0.434  1.0
  S  S25  1  0.226  0.984  0.066  1.0
  S  S26  1  0.726  0.516  0.934  1.0
  S  S27  1  0.774  0.016  0.566  1.0
  S  S28  1  0.464  0.706  0.378  1.0
  S  S29  1  0.036  0.206  0.122  1.0
  S  S30  1  0.536  0.294  0.878  1.0
  S  S31  1  0.964  0.794  0.622  1.0
  S  S32  1  0.536  0.294  0.622  1.0
  S  S33  1  0.964  0.794  0.878  1.0
  S  S34  1  0.464  0.706  0.122  1.0
  S  S35  1  0.036  0.206  0.378  1.0
  S  S36  1  0.959  0.715  0.376  1.0
  S  S37  1  0.541  0.215  0.124  1.0
  S  S38  1  0.041  0.285  0.876  1.0
  S  S39  1  0.459  0.785  0.624  1.0
  S  S40  1  0.041  0.285  0.624  1.0
  S  S41  1  0.459  0.785  0.876  1.0
  S  S42  1  0.959  0.715  0.124  1.0
  S  S43  1  0.541  0.215  0.376  1.0
[/CIF]
.
The crystal structure described by CaSn3S7 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(4) is bonded to one Ca(1), one Sn(1), and two equivalent Sn(2) atoms to form a mixture of corner and edge-sharing SCaSn3 tetrahedra. In the second S site, S(1) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sn(1) atom. In the third S site, S(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sn(2) atom. In the fourth S site, S(3) is bonded to one Ca(1), one Sn(1), and two equivalent Sn(2) atoms to form a mixture of distorted corner and edge-sharing SCaSn3 tetrahedra. is represented by the CIF file [CIF]
data_CaSn3S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.818
_cell_length_b   13.422
_cell_length_c   13.450
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1230.725
_cell_formula_units_Z   4
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  0.181  0.557  0.250  1.0
  Ca  Ca1  1  0.319  0.057  0.250  1.0
  Ca  Ca2  1  0.819  0.443  0.750  1.0
  Ca  Ca3  1  0.681  0.943  0.750  1.0
  Sn  Sn4  1  0.699  0.793  0.250  1.0
  Sn  Sn5  1  0.801  0.293  0.250  1.0
  Sn  Sn6  1  0.301  0.207  0.750  1.0
  Sn  Sn7  1  0.199  0.707  0.750  1.0
  Sn  Sn8  1  0.718  0.684  0.523  1.0
  Sn  Sn9  1  0.782  0.184  0.977  1.0
  Sn  Sn10  1  0.282  0.316  0.023  1.0
  Sn  Sn11  1  0.218  0.816  0.477  1.0
  Sn  Sn12  1  0.282  0.316  0.477  1.0
  Sn  Sn13  1  0.218  0.816  0.023  1.0
  Sn  Sn14  1  0.718  0.684  0.977  1.0
  Sn  Sn15  1  0.782  0.184  0.523  1.0
  S  S16  1  0.691  0.966  0.250  1.0
  S  S17  1  0.809  0.466  0.250  1.0
  S  S18  1  0.309  0.034  0.750  1.0
  S  S19  1  0.191  0.534  0.750  1.0
  S  S20  1  0.726  0.516  0.566  1.0
  S  S21  1  0.774  0.016  0.934  1.0
  S  S22  1  0.274  0.484  0.066  1.0
  S  S23  1  0.226  0.984  0.434  1.0
  S  S24  1  0.274  0.484  0.434  1.0
  S  S25  1  0.226  0.984  0.066  1.0
  S  S26  1  0.726  0.516  0.934  1.0
  S  S27  1  0.774  0.016  0.566  1.0
  S  S28  1  0.464  0.706  0.378  1.0
  S  S29  1  0.036  0.206  0.122  1.0
  S  S30  1  0.536  0.294  0.878  1.0
  S  S31  1  0.964  0.794  0.622  1.0
  S  S32  1  0.536  0.294  0.622  1.0
  S  S33  1  0.964  0.794  0.878  1.0
  S  S34  1  0.464  0.706  0.122  1.0
  S  S35  1  0.036  0.206  0.378  1.0
  S  S36  1  0.959  0.715  0.376  1.0
  S  S37  1  0.541  0.215  0.124  1.0
  S  S38  1  0.041  0.285  0.876  1.0
  S  S39  1  0.459  0.785  0.624  1.0
  S  S40  1  0.041  0.285  0.624  1.0
  S  S41  1  0.459  0.785  0.876  1.0
  S  S42  1  0.959  0.715  0.124  1.0
  S  S43  1  0.541  0.215  0.376  1.0
[/CIF]
.