The material structure described by Ca3Sn2S7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(4) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. Sn(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one Sn(1) atom. In the third S site, S(3) is bonded to two equivalent Ca(2) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the fourth S site, S(4) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. is represented by the CIF card [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.508
_cell_length_b   12.508
_cell_length_c   6.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.346
_symmetry_Int_Tables_number   1
_cell_volume   584.899
_cell_formula_units_Z   2
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  0.791  0.791  0.250  1.0
  Ca  Ca1  1  0.209  0.209  0.750  1.0
  Ca  Ca2  1  0.959  0.584  0.250  1.0
  Ca  Ca3  1  0.416  0.041  0.750  1.0
  Ca  Ca4  1  0.041  0.416  0.750  1.0
  Ca  Ca5  1  0.584  0.959  0.250  1.0
  Sn  Sn6  1  0.360  0.153  0.250  1.0
  Sn  Sn7  1  0.847  0.640  0.750  1.0
  Sn  Sn8  1  0.640  0.847  0.750  1.0
  Sn  Sn9  1  0.153  0.360  0.250  1.0
  S  S10  1  0.379  0.379  0.250  1.0
  S  S11  1  0.621  0.621  0.750  1.0
  S  S12  1  0.358  0.950  0.250  1.0
  S  S13  1  0.050  0.642  0.750  1.0
  S  S14  1  0.642  0.050  0.750  1.0
  S  S15  1  0.950  0.358  0.250  1.0
  S  S16  1  0.363  0.637  0.000  1.0
  S  S17  1  0.363  0.637  0.500  1.0
  S  S18  1  0.637  0.363  0.000  1.0
  S  S19  1  0.637  0.363  0.500  1.0
  S  S20  1  0.073  0.927  0.500  1.0
  S  S21  1  0.073  0.927  0.000  1.0
  S  S22  1  0.927  0.073  0.500  1.0
  S  S23  1  0.927  0.073  0.000  1.0
[/CIF]
.
The material structure described by Ca3Sn2S7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(4) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. Sn(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one Sn(1) atom. In the third S site, S(3) is bonded to two equivalent Ca(2) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the fourth S site, S(4) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. is represented by the CIF card [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.508
_cell_length_b   12.508
_cell_length_c   6.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.346
_symmetry_Int_Tables_number   1
_cell_volume   584.899
_cell_formula_units_Z   2
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  0.791  0.791  0.250  1.0
  Ca  Ca1  1  0.209  0.209  0.750  1.0
  Ca  Ca2  1  0.959  0.584  0.250  1.0
  Ca  Ca3  1  0.416  0.041  0.750  1.0
  Ca  Ca4  1  0.041  0.416  0.750  1.0
  Ca  Ca5  1  0.584  0.959  0.250  1.0
  Sn  Sn6  1  0.360  0.153  0.250  1.0
  Sn  Sn7  1  0.847  0.640  0.750  1.0
  Sn  Sn8  1  0.640  0.847  0.750  1.0
  Sn  Sn9  1  0.153  0.360  0.250  1.0
  S  S10  1  0.379  0.379  0.250  1.0
  S  S11  1  0.621  0.621  0.750  1.0
  S  S12  1  0.358  0.950  0.250  1.0
  S  S13  1  0.050  0.642  0.750  1.0
  S  S14  1  0.642  0.050  0.750  1.0
  S  S15  1  0.950  0.358  0.250  1.0
  S  S16  1  0.363  0.637  0.000  1.0
  S  S17  1  0.363  0.637  0.500  1.0
  S  S18  1  0.637  0.363  0.000  1.0
  S  S19  1  0.637  0.363  0.500  1.0
  S  S20  1  0.073  0.927  0.500  1.0
  S  S21  1  0.073  0.927  0.000  1.0
  S  S22  1  0.927  0.073  0.500  1.0
  S  S23  1  0.927  0.073  0.000  1.0
[/CIF]
.