The compound described by CaSn2S5 crystallizes in the orthorhombic Pbam 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. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form SnS6 octahedra that share corners with four equivalent Sn(2)S5 square pyramids and edges with two equivalent Sn(1)S6 octahedra. In the second Sn site, Sn(2) is bonded to one S(4), two equivalent S(1), and two equivalent S(2) atoms to form SnS5 square pyramids that share corners with four equivalent Sn(1)S6 octahedra and  an edgeedge with one Sn(2)S5 square pyramid. The corner-sharing octahedral tilt angles range from 54-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Ca(1) and two equivalent Sn(2) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S site, S(3) is bonded to two equivalent Ca(1) 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 in a trigonal planar geometry to one Sn(2) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.504
_cell_length_b   9.532
_cell_length_c   10.865
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   777.183
_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  0.500  0.370  0.172  1.0
  Ca  Ca1  1  0.500  0.630  0.828  1.0
  Ca  Ca2  1  0.500  0.870  0.328  1.0
  Ca  Ca3  1  0.500  0.130  0.672  1.0
  Sn  Sn4  1  0.736  0.500  0.500  1.0
  Sn  Sn5  1  0.264  0.000  0.000  1.0
  Sn  Sn6  1  0.264  0.500  0.500  1.0
  Sn  Sn7  1  0.736  0.000  0.000  1.0
  Sn  Sn8  1  0.000  0.606  0.148  1.0
  Sn  Sn9  1  0.000  0.394  0.852  1.0
  Sn  Sn10  1  0.000  0.106  0.352  1.0
  Sn  Sn11  1  0.000  0.894  0.648  1.0
  S  S12  1  0.727  0.385  0.714  1.0
  S  S13  1  0.727  0.615  0.286  1.0
  S  S14  1  0.273  0.885  0.786  1.0
  S  S15  1  0.273  0.115  0.214  1.0
  S  S16  1  0.273  0.615  0.286  1.0
  S  S17  1  0.273  0.385  0.714  1.0
  S  S18  1  0.727  0.115  0.214  1.0
  S  S19  1  0.727  0.885  0.786  1.0
  S  S20  1  0.773  0.500  0.000  1.0
  S  S21  1  0.227  0.000  0.500  1.0
  S  S22  1  0.227  0.500  0.000  1.0
  S  S23  1  0.773  0.000  0.500  1.0
  S  S24  1  0.500  0.320  0.438  1.0
  S  S25  1  0.500  0.680  0.562  1.0
  S  S26  1  0.500  0.820  0.062  1.0
  S  S27  1  0.500  0.180  0.938  1.0
  S  S28  1  0.000  0.860  0.099  1.0
  S  S29  1  0.000  0.140  0.901  1.0
  S  S30  1  0.000  0.360  0.401  1.0
  S  S31  1  0.000  0.640  0.599  1.0
[/CIF]
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The compound described by CaSn2S5 crystallizes in the orthorhombic Pbam 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. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form SnS6 octahedra that share corners with four equivalent Sn(2)S5 square pyramids and edges with two equivalent Sn(1)S6 octahedra. In the second Sn site, Sn(2) is bonded to one S(4), two equivalent S(1), and two equivalent S(2) atoms to form SnS5 square pyramids that share corners with four equivalent Sn(1)S6 octahedra and  an edgeedge with one Sn(2)S5 square pyramid. The corner-sharing octahedral tilt angles range from 54-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Ca(1) and two equivalent Sn(2) atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S site, S(3) is bonded to two equivalent Ca(1) 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 in a trigonal planar geometry to one Sn(2) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.504
_cell_length_b   9.532
_cell_length_c   10.865
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   777.183
_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  0.500  0.370  0.172  1.0
  Ca  Ca1  1  0.500  0.630  0.828  1.0
  Ca  Ca2  1  0.500  0.870  0.328  1.0
  Ca  Ca3  1  0.500  0.130  0.672  1.0
  Sn  Sn4  1  0.736  0.500  0.500  1.0
  Sn  Sn5  1  0.264  0.000  0.000  1.0
  Sn  Sn6  1  0.264  0.500  0.500  1.0
  Sn  Sn7  1  0.736  0.000  0.000  1.0
  Sn  Sn8  1  0.000  0.606  0.148  1.0
  Sn  Sn9  1  0.000  0.394  0.852  1.0
  Sn  Sn10  1  0.000  0.106  0.352  1.0
  Sn  Sn11  1  0.000  0.894  0.648  1.0
  S  S12  1  0.727  0.385  0.714  1.0
  S  S13  1  0.727  0.615  0.286  1.0
  S  S14  1  0.273  0.885  0.786  1.0
  S  S15  1  0.273  0.115  0.214  1.0
  S  S16  1  0.273  0.615  0.286  1.0
  S  S17  1  0.273  0.385  0.714  1.0
  S  S18  1  0.727  0.115  0.214  1.0
  S  S19  1  0.727  0.885  0.786  1.0
  S  S20  1  0.773  0.500  0.000  1.0
  S  S21  1  0.227  0.000  0.500  1.0
  S  S22  1  0.227  0.500  0.000  1.0
  S  S23  1  0.773  0.000  0.500  1.0
  S  S24  1  0.500  0.320  0.438  1.0
  S  S25  1  0.500  0.680  0.562  1.0
  S  S26  1  0.500  0.820  0.062  1.0
  S  S27  1  0.500  0.180  0.938  1.0
  S  S28  1  0.000  0.860  0.099  1.0
  S  S29  1  0.000  0.140  0.901  1.0
  S  S30  1  0.000  0.360  0.401  1.0
  S  S31  1  0.000  0.640  0.599  1.0
[/CIF]
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