The structure described by CaSn2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. Sn(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing SnS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Sn(1) atom. In the second S site, S(2) is bonded to one Ca(1) and three equivalent Sn(1) atoms to form distorted SCaSn3 tetrahedra that share  a cornercorner with one S(3)Ca2Sn2 tetrahedra, corners with three equivalent S(2)CaSn3 tetrahedra, edges with two equivalent S(3)Ca2Sn2 tetrahedra, and edges with two equivalent S(2)CaSn3 tetrahedra. In the third S site, S(3) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form SCa2Sn2 tetrahedra that share corners with two equivalent S(3)Ca2Sn2 tetrahedra, corners with two equivalent S(2)CaSn3 tetrahedra, and edges with four equivalent S(2)CaSn3 tetrahedra. is represented by the CIF card [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.124
_cell_length_b   15.726
_cell_length_c   6.364
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   412.763
_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  0.250  0.750  0.111  1.0
  Ca  Ca1  1  0.750  0.250  0.889  1.0
  Sn  Sn2  1  0.250  0.105  0.384  1.0
  Sn  Sn3  1  0.250  0.395  0.384  1.0
  Sn  Sn4  1  0.750  0.895  0.616  1.0
  Sn  Sn5  1  0.750  0.605  0.616  1.0
  S  S6  1  0.250  0.128  0.021  1.0
  S  S7  1  0.250  0.372  0.021  1.0
  S  S8  1  0.750  0.872  0.979  1.0
  S  S9  1  0.750  0.628  0.979  1.0
  S  S10  1  0.250  0.925  0.398  1.0
  S  S11  1  0.250  0.575  0.398  1.0
  S  S12  1  0.750  0.075  0.602  1.0
  S  S13  1  0.750  0.425  0.602  1.0
  S  S14  1  0.250  0.250  0.563  1.0
  S  S15  1  0.750  0.750  0.437  1.0
[/CIF]
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The structure described by CaSn2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms. Sn(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing SnS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Sn(1) atom. In the second S site, S(2) is bonded to one Ca(1) and three equivalent Sn(1) atoms to form distorted SCaSn3 tetrahedra that share  a cornercorner with one S(3)Ca2Sn2 tetrahedra, corners with three equivalent S(2)CaSn3 tetrahedra, edges with two equivalent S(3)Ca2Sn2 tetrahedra, and edges with two equivalent S(2)CaSn3 tetrahedra. In the third S site, S(3) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form SCa2Sn2 tetrahedra that share corners with two equivalent S(3)Ca2Sn2 tetrahedra, corners with two equivalent S(2)CaSn3 tetrahedra, and edges with four equivalent S(2)CaSn3 tetrahedra. is represented by the CIF card [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.124
_cell_length_b   15.726
_cell_length_c   6.364
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   412.763
_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  0.250  0.750  0.111  1.0
  Ca  Ca1  1  0.750  0.250  0.889  1.0
  Sn  Sn2  1  0.250  0.105  0.384  1.0
  Sn  Sn3  1  0.250  0.395  0.384  1.0
  Sn  Sn4  1  0.750  0.895  0.616  1.0
  Sn  Sn5  1  0.750  0.605  0.616  1.0
  S  S6  1  0.250  0.128  0.021  1.0
  S  S7  1  0.250  0.372  0.021  1.0
  S  S8  1  0.750  0.872  0.979  1.0
  S  S9  1  0.750  0.628  0.979  1.0
  S  S10  1  0.250  0.925  0.398  1.0
  S  S11  1  0.250  0.575  0.398  1.0
  S  S12  1  0.750  0.075  0.602  1.0
  S  S13  1  0.750  0.425  0.602  1.0
  S  S14  1  0.250  0.250  0.563  1.0
  S  S15  1  0.750  0.750  0.437  1.0
[/CIF]
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