The material structure described by Ca3Sn2S7 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form distorted CaS6 octahedra that share corners with two equivalent Sn(1)S6 octahedra, corners with eight equivalent Ca(2)S6 octahedra, edges with two equivalent Sn(1)S6 octahedra, and  a faceface with one Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-73°. Sn(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form SnS6 octahedra that share corners with two equivalent Ca(2)S6 octahedra, corners with five equivalent Sn(1)S6 octahedra, edges with two equivalent Ca(2)S6 octahedra, and  a faceface with one Ca(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-62°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent S(2)Ca3Sn tetrahedra, corners with eight equivalent S(3)Ca3Sn2 trigonal bipyramids, corners with two equivalent S(1)Ca2Sn2 trigonal pyramids, and edges with two equivalent S(3)Ca3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Ca(2) and one Sn(1) atom to form distorted SCa3Sn tetrahedra that share corners with six equivalent S(2)Ca3Sn tetrahedra,  a cornercorner with one S(3)Ca3Sn2 trigonal bipyramid,  a cornercorner with one S(1)Ca2Sn2 trigonal pyramid, and edges with two equivalent S(3)Ca3Sn2 trigonal bipyramids. In the third S site, S(3) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Sn(1) atoms to form distorted SCa3Sn2 trigonal bipyramids that share  a cornercorner with one S(2)Ca3Sn tetrahedra, corners with two equivalent S(3)Ca3Sn2 trigonal bipyramids, corners with four equivalent S(1)Ca2Sn2 trigonal pyramids, edges with two equivalent S(2)Ca3Sn tetrahedra, edges with three equivalent S(3)Ca3Sn2 trigonal bipyramids, and  an edgeedge with one S(1)Ca2Sn2 trigonal pyramid. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.808
_cell_length_b   7.201
_cell_length_c   12.177
_cell_angle_alpha   90.000
_cell_angle_beta   73.768
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   573.111
_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  0.718  0.403  0.000  1.0
  Ca  Ca1  1  0.282  0.903  0.000  1.0
  Ca  Ca2  1  0.444  0.089  0.624  1.0
  Ca  Ca3  1  0.069  0.089  0.376  1.0
  Ca  Ca4  1  0.556  0.589  0.376  1.0
  Ca  Ca5  1  0.931  0.589  0.624  1.0
  Sn  Sn6  1  0.850  0.004  0.792  1.0
  Sn  Sn7  1  0.642  0.004  0.208  1.0
  Sn  Sn8  1  0.150  0.504  0.208  1.0
  Sn  Sn9  1  0.358  0.504  0.792  1.0
  S  S10  1  0.115  0.542  0.000  1.0
  S  S11  1  0.885  0.042  0.000  1.0
  S  S12  1  0.571  0.456  0.590  1.0
  S  S13  1  0.162  0.456  0.410  1.0
  S  S14  1  0.429  0.956  0.410  1.0
  S  S15  1  0.838  0.956  0.590  1.0
  S  S16  1  0.510  0.186  0.851  1.0
  S  S17  1  0.360  0.186  0.149  1.0
  S  S18  1  0.490  0.686  0.149  1.0
  S  S19  1  0.640  0.686  0.851  1.0
  S  S20  1  0.077  0.297  0.736  1.0
  S  S21  1  0.813  0.297  0.264  1.0
  S  S22  1  0.923  0.797  0.264  1.0
  S  S23  1  0.187  0.797  0.736  1.0
[/CIF]
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The material structure described by Ca3Sn2S7 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form distorted CaS6 octahedra that share corners with two equivalent Sn(1)S6 octahedra, corners with eight equivalent Ca(2)S6 octahedra, edges with two equivalent Sn(1)S6 octahedra, and  a faceface with one Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-73°. Sn(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form SnS6 octahedra that share corners with two equivalent Ca(2)S6 octahedra, corners with five equivalent Sn(1)S6 octahedra, edges with two equivalent Ca(2)S6 octahedra, and  a faceface with one Ca(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-62°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent S(2)Ca3Sn tetrahedra, corners with eight equivalent S(3)Ca3Sn2 trigonal bipyramids, corners with two equivalent S(1)Ca2Sn2 trigonal pyramids, and edges with two equivalent S(3)Ca3Sn2 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Ca(2) and one Sn(1) atom to form distorted SCa3Sn tetrahedra that share corners with six equivalent S(2)Ca3Sn tetrahedra,  a cornercorner with one S(3)Ca3Sn2 trigonal bipyramid,  a cornercorner with one S(1)Ca2Sn2 trigonal pyramid, and edges with two equivalent S(3)Ca3Sn2 trigonal bipyramids. In the third S site, S(3) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Sn(1) atoms to form distorted SCa3Sn2 trigonal bipyramids that share  a cornercorner with one S(2)Ca3Sn tetrahedra, corners with two equivalent S(3)Ca3Sn2 trigonal bipyramids, corners with four equivalent S(1)Ca2Sn2 trigonal pyramids, edges with two equivalent S(2)Ca3Sn tetrahedra, edges with three equivalent S(3)Ca3Sn2 trigonal bipyramids, and  an edgeedge with one S(1)Ca2Sn2 trigonal pyramid. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.808
_cell_length_b   7.201
_cell_length_c   12.177
_cell_angle_alpha   90.000
_cell_angle_beta   73.768
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   573.111
_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  0.718  0.403  0.000  1.0
  Ca  Ca1  1  0.282  0.903  0.000  1.0
  Ca  Ca2  1  0.444  0.089  0.624  1.0
  Ca  Ca3  1  0.069  0.089  0.376  1.0
  Ca  Ca4  1  0.556  0.589  0.376  1.0
  Ca  Ca5  1  0.931  0.589  0.624  1.0
  Sn  Sn6  1  0.850  0.004  0.792  1.0
  Sn  Sn7  1  0.642  0.004  0.208  1.0
  Sn  Sn8  1  0.150  0.504  0.208  1.0
  Sn  Sn9  1  0.358  0.504  0.792  1.0
  S  S10  1  0.115  0.542  0.000  1.0
  S  S11  1  0.885  0.042  0.000  1.0
  S  S12  1  0.571  0.456  0.590  1.0
  S  S13  1  0.162  0.456  0.410  1.0
  S  S14  1  0.429  0.956  0.410  1.0
  S  S15  1  0.838  0.956  0.590  1.0
  S  S16  1  0.510  0.186  0.851  1.0
  S  S17  1  0.360  0.186  0.149  1.0
  S  S18  1  0.490  0.686  0.149  1.0
  S  S19  1  0.640  0.686  0.851  1.0
  S  S20  1  0.077  0.297  0.736  1.0
  S  S21  1  0.813  0.297  0.264  1.0
  S  S22  1  0.923  0.797  0.264  1.0
  S  S23  1  0.187  0.797  0.736  1.0
[/CIF]
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