The crystal structure described by Ca3Sn2S7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one S(3), one S(6), one S(7), and two equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(7), two equivalent S(1), and two equivalent S(5) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(6), and one S(7) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(7) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), one S(4), and one S(7) atom. There are seven inequivalent S sites. In the first S site, S(4) is bonded in a 3-coordinate geometry to one Ca(2), one Sn(1), and one Sn(2) atom. In the second S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Ca(3), two equivalent Ca(2), and one Sn(1) atom. In the third S site, S(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one Sn(1) atom. In the fourth S site, S(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Sn(1), and one Sn(2) atom. In the fifth S site, S(1) is bonded to one Ca(3), two equivalent Ca(2), and one Sn(2) atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the sixth S site, S(2) is bonded to one Ca(3), two equivalent Ca(1), and one Sn(2) atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the seventh S site, S(3) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Sn(2) atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.614
_cell_length_b   10.522
_cell_length_c   17.487
_cell_angle_alpha   82.230
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1205.678
_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  0.275  0.960  0.378  1.0
  Ca  Ca1  1  0.775  0.040  0.122  1.0
  Ca  Ca2  1  0.725  0.040  0.622  1.0
  Ca  Ca3  1  0.225  0.960  0.878  1.0
  Ca  Ca4  1  0.216  0.509  0.382  1.0
  Ca  Ca5  1  0.716  0.491  0.118  1.0
  Ca  Ca6  1  0.784  0.491  0.618  1.0
  Ca  Ca7  1  0.284  0.509  0.882  1.0
  Ca  Ca8  1  0.233  0.748  0.671  1.0
  Ca  Ca9  1  0.733  0.252  0.829  1.0
  Ca  Ca10  1  0.767  0.252  0.329  1.0
  Ca  Ca11  1  0.267  0.748  0.171  1.0
  Sn  Sn12  1  0.299  0.209  0.999  1.0
  Sn  Sn13  1  0.799  0.791  0.501  1.0
  Sn  Sn14  1  0.701  0.791  0.001  1.0
  Sn  Sn15  1  0.201  0.209  0.499  1.0
  Sn  Sn16  1  0.202  0.273  0.202  1.0
  Sn  Sn17  1  0.702  0.727  0.298  1.0
  Sn  Sn18  1  0.798  0.727  0.798  1.0
  Sn  Sn19  1  0.298  0.273  0.702  1.0
  S  S20  1  0.021  0.451  0.243  1.0
  S  S21  1  0.521  0.549  0.257  1.0
  S  S22  1  0.979  0.549  0.757  1.0
  S  S23  1  0.479  0.451  0.743  1.0
  S  S24  1  0.016  0.082  0.252  1.0
  S  S25  1  0.516  0.918  0.248  1.0
  S  S26  1  0.984  0.918  0.748  1.0
  S  S27  1  0.484  0.082  0.752  1.0
  S  S28  1  0.559  0.253  0.181  1.0
  S  S29  1  0.059  0.747  0.319  1.0
  S  S30  1  0.441  0.747  0.819  1.0
  S  S31  1  0.941  0.253  0.681  1.0
  S  S32  1  0.053  0.323  0.070  1.0
  S  S33  1  0.553  0.677  0.430  1.0
  S  S34  1  0.947  0.677  0.930  1.0
  S  S35  1  0.447  0.323  0.570  1.0
  S  S36  1  0.582  0.349  0.967  1.0
  S  S37  1  0.082  0.651  0.533  1.0
  S  S38  1  0.418  0.651  0.033  1.0
  S  S39  1  0.918  0.349  0.467  1.0
  S  S40  1  0.264  0.987  0.048  1.0
  S  S41  1  0.764  0.013  0.452  1.0
  S  S42  1  0.736  0.013  0.952  1.0
  S  S43  1  0.236  0.987  0.548  1.0
  S  S44  1  0.141  0.234  0.871  1.0
  S  S45  1  0.641  0.766  0.629  1.0
  S  S46  1  0.859  0.766  0.129  1.0
  S  S47  1  0.359  0.234  0.371  1.0
[/CIF]
.
The crystal structure described by Ca3Sn2S7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one S(3), one S(6), one S(7), and two equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one S(3), one S(4), one S(7), two equivalent S(1), and two equivalent S(5) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(6), and one S(7) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(7) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), one S(4), and one S(7) atom. There are seven inequivalent S sites. In the first S site, S(4) is bonded in a 3-coordinate geometry to one Ca(2), one Sn(1), and one Sn(2) atom. In the second S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Ca(3), two equivalent Ca(2), and one Sn(1) atom. In the third S site, S(6) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one Sn(1) atom. In the fourth S site, S(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Sn(1), and one Sn(2) atom. In the fifth S site, S(1) is bonded to one Ca(3), two equivalent Ca(2), and one Sn(2) atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the sixth S site, S(2) is bonded to one Ca(3), two equivalent Ca(1), and one Sn(2) atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the seventh S site, S(3) is bonded to one Ca(1), one Ca(2), one Ca(3), and one Sn(2) atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.614
_cell_length_b   10.522
_cell_length_c   17.487
_cell_angle_alpha   82.230
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1205.678
_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  0.275  0.960  0.378  1.0
  Ca  Ca1  1  0.775  0.040  0.122  1.0
  Ca  Ca2  1  0.725  0.040  0.622  1.0
  Ca  Ca3  1  0.225  0.960  0.878  1.0
  Ca  Ca4  1  0.216  0.509  0.382  1.0
  Ca  Ca5  1  0.716  0.491  0.118  1.0
  Ca  Ca6  1  0.784  0.491  0.618  1.0
  Ca  Ca7  1  0.284  0.509  0.882  1.0
  Ca  Ca8  1  0.233  0.748  0.671  1.0
  Ca  Ca9  1  0.733  0.252  0.829  1.0
  Ca  Ca10  1  0.767  0.252  0.329  1.0
  Ca  Ca11  1  0.267  0.748  0.171  1.0
  Sn  Sn12  1  0.299  0.209  0.999  1.0
  Sn  Sn13  1  0.799  0.791  0.501  1.0
  Sn  Sn14  1  0.701  0.791  0.001  1.0
  Sn  Sn15  1  0.201  0.209  0.499  1.0
  Sn  Sn16  1  0.202  0.273  0.202  1.0
  Sn  Sn17  1  0.702  0.727  0.298  1.0
  Sn  Sn18  1  0.798  0.727  0.798  1.0
  Sn  Sn19  1  0.298  0.273  0.702  1.0
  S  S20  1  0.021  0.451  0.243  1.0
  S  S21  1  0.521  0.549  0.257  1.0
  S  S22  1  0.979  0.549  0.757  1.0
  S  S23  1  0.479  0.451  0.743  1.0
  S  S24  1  0.016  0.082  0.252  1.0
  S  S25  1  0.516  0.918  0.248  1.0
  S  S26  1  0.984  0.918  0.748  1.0
  S  S27  1  0.484  0.082  0.752  1.0
  S  S28  1  0.559  0.253  0.181  1.0
  S  S29  1  0.059  0.747  0.319  1.0
  S  S30  1  0.441  0.747  0.819  1.0
  S  S31  1  0.941  0.253  0.681  1.0
  S  S32  1  0.053  0.323  0.070  1.0
  S  S33  1  0.553  0.677  0.430  1.0
  S  S34  1  0.947  0.677  0.930  1.0
  S  S35  1  0.447  0.323  0.570  1.0
  S  S36  1  0.582  0.349  0.967  1.0
  S  S37  1  0.082  0.651  0.533  1.0
  S  S38  1  0.418  0.651  0.033  1.0
  S  S39  1  0.918  0.349  0.467  1.0
  S  S40  1  0.264  0.987  0.048  1.0
  S  S41  1  0.764  0.013  0.452  1.0
  S  S42  1  0.736  0.013  0.952  1.0
  S  S43  1  0.236  0.987  0.548  1.0
  S  S44  1  0.141  0.234  0.871  1.0
  S  S45  1  0.641  0.766  0.629  1.0
  S  S46  1  0.859  0.766  0.129  1.0
  S  S47  1  0.359  0.234  0.371  1.0
[/CIF]
.