The structure described by Ca3Sn2S7 crystallizes in the orthorhombic Pmmm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent S(7) and four equivalent S(8) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to four equivalent S(5) and four equivalent S(6) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(7), and two equivalent S(8) atoms. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(5), and two equivalent S(6) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1), one S(3), two equivalent S(5), and two equivalent S(6) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the second Sn site, Sn(2) is bonded to one S(2), one S(4), two equivalent S(7), and two equivalent S(8) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a linear geometry to two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a linear geometry to two equivalent Sn(2) atoms. In the third S site, S(3) is bonded in a linear geometry to one Ca(3) and one Sn(1) atom. In the fourth S site, S(4) is bonded in a linear geometry to one Ca(4) and one Sn(2) atom. In the fifth S site, S(5) is bonded to two equivalent Ca(2), two equivalent Ca(4), and two equivalent Sn(1) atoms to form a mixture of distorted corner, face, and edge-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the sixth S site, S(6) is bonded to two equivalent Ca(2), two equivalent Ca(4), and two equivalent Sn(1) atoms to form a mixture of distorted corner, face, and edge-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the seventh S site, S(7) is bonded to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Sn(2) atoms to form a mixture of distorted corner, face, and edge-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the eighth S site, S(8) is bonded to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Sn(2) atoms to form a mixture of distorted corner, face, and edge-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF card [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.966
_cell_length_b   5.042
_cell_length_c   12.261
_cell_angle_alpha   78.135
_cell_angle_beta   78.315
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.967
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.171  0.171  0.658  1.0
  Ca  Ca2  1  0.829  0.829  0.342  1.0
  S  S3  1  0.500  0.500  1.000  1.0
  S  S4  1  0.286  0.286  0.428  1.0
  S  S5  1  0.714  0.714  0.572  1.0
  S  S6  1  0.407  0.907  0.187  1.0
  S  S7  1  0.593  0.093  0.813  1.0
  S  S8  1  0.912  0.412  0.176  1.0
  S  S9  1  0.088  0.588  0.824  1.0
  Sn  Sn10  1  0.388  0.388  0.224  1.0
  Sn  Sn11  1  0.612  0.612  0.776  1.0
[/CIF]
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The structure described by Ca3Sn2S7 crystallizes in the orthorhombic Pmmm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent S(7) and four equivalent S(8) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to four equivalent S(5) and four equivalent S(6) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(7), and two equivalent S(8) atoms. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(5), and two equivalent S(6) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1), one S(3), two equivalent S(5), and two equivalent S(6) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the second Sn site, Sn(2) is bonded to one S(2), one S(4), two equivalent S(7), and two equivalent S(8) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a linear geometry to two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a linear geometry to two equivalent Sn(2) atoms. In the third S site, S(3) is bonded in a linear geometry to one Ca(3) and one Sn(1) atom. In the fourth S site, S(4) is bonded in a linear geometry to one Ca(4) and one Sn(2) atom. In the fifth S site, S(5) is bonded to two equivalent Ca(2), two equivalent Ca(4), and two equivalent Sn(1) atoms to form a mixture of distorted corner, face, and edge-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the sixth S site, S(6) is bonded to two equivalent Ca(2), two equivalent Ca(4), and two equivalent Sn(1) atoms to form a mixture of distorted corner, face, and edge-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the seventh S site, S(7) is bonded to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Sn(2) atoms to form a mixture of distorted corner, face, and edge-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the eighth S site, S(8) is bonded to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Sn(2) atoms to form a mixture of distorted corner, face, and edge-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF card [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.966
_cell_length_b   5.042
_cell_length_c   12.261
_cell_angle_alpha   78.135
_cell_angle_beta   78.315
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.967
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.171  0.171  0.658  1.0
  Ca  Ca2  1  0.829  0.829  0.342  1.0
  S  S3  1  0.500  0.500  1.000  1.0
  S  S4  1  0.286  0.286  0.428  1.0
  S  S5  1  0.714  0.714  0.572  1.0
  S  S6  1  0.407  0.907  0.187  1.0
  S  S7  1  0.593  0.093  0.813  1.0
  S  S8  1  0.912  0.412  0.176  1.0
  S  S9  1  0.088  0.588  0.824  1.0
  Sn  Sn10  1  0.388  0.388  0.224  1.0
  Sn  Sn11  1  0.612  0.612  0.776  1.0
[/CIF]
.