The crystal structure described by CaSn2S5 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one S(10), one S(4), one S(5), one S(6), one S(9), and two equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), one S(6), one S(7), one S(8), one S(9), and two equivalent S(1) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(10), two equivalent S(8), and two equivalent S(9) atoms to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra, corners with two equivalent Sn(4)S4 tetrahedra, and corners with two equivalent Sn(5)S4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Sn site, Sn(2) is bonded to two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra, corners with two equivalent Sn(4)S4 tetrahedra, and corners with two equivalent Sn(5)S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the third Sn site, Sn(3) is bonded to one S(1), one S(2), one S(4), one S(5), one S(6), and one S(8) atom to form SnS6 octahedra that share  a cornercorner with one Sn(1)S6 octahedra,  a cornercorner with one Sn(2)S6 octahedra, corners with two equivalent Sn(4)S4 tetrahedra, and corners with two equivalent Sn(5)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fourth Sn site, Sn(4) is bonded to one S(1), one S(10), one S(3), and one S(6) atom to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-67°. In the fifth Sn site, Sn(5) is bonded to one S(2), one S(4), one S(7), and one S(9) atom to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-65°. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(2), one Sn(3), and one Sn(4) atom. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sn(3), and one Sn(5) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Sn(2), and one Sn(4) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Sn(3), and one Sn(5) atom. In the fifth S site, S(5) is bonded in a trigonal planar geometry to one Ca(1), one Sn(2), and one Sn(3) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Sn(3), and one Sn(4) atom. In the seventh S site, S(7) is bonded in a distorted T-shaped geometry to one Ca(2), one Sn(2), and one Sn(5) atom. In the eighth S site, S(8) is bonded in a trigonal planar geometry to one Ca(2), one Sn(1), and one Sn(3) atom. In the ninth S site, S(9) is bonded to one Ca(1), one Ca(2), one Sn(1), and one Sn(5) atom to form distorted corner-sharing SCa2Sn2 tetrahedra. In the tenth S site, S(10) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(4) atom. is represented by the CIF file [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.531
_cell_length_b   9.939
_cell_length_c   10.214
_cell_angle_alpha   68.345
_cell_angle_beta   87.455
_cell_angle_gamma   85.230
_symmetry_Int_Tables_number   1
_cell_volume   802.026
_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  0.179  0.500  0.697  1.0
  Ca  Ca1  1  0.821  0.500  0.303  1.0
  Ca  Ca2  1  0.356  0.975  0.783  1.0
  Ca  Ca3  1  0.644  0.025  0.217  1.0
  Sn  Sn4  1  0.500  0.500  0.000  1.0
  Sn  Sn5  1  0.000  0.000  0.500  1.0
  Sn  Sn6  1  0.241  0.754  0.247  1.0
  Sn  Sn7  1  0.759  0.246  0.753  1.0
  Sn  Sn8  1  0.873  0.801  0.939  1.0
  Sn  Sn9  1  0.127  0.199  0.061  1.0
  Sn  Sn10  1  0.367  0.303  0.438  1.0
  Sn  Sn11  1  0.633  0.697  0.562  1.0
  S  S12  1  0.338  0.010  0.112  1.0
  S  S13  1  0.662  0.990  0.888  1.0
  S  S14  1  0.157  0.491  0.382  1.0
  S  S15  1  0.843  0.509  0.618  1.0
  S  S16  1  0.075  0.838  0.759  1.0
  S  S17  1  0.925  0.162  0.241  1.0
  S  S18  1  0.451  0.294  0.666  1.0
  S  S19  1  0.549  0.706  0.334  1.0
  S  S20  1  0.122  0.772  0.469  1.0
  S  S21  1  0.878  0.228  0.531  1.0
  S  S22  1  0.947  0.799  0.168  1.0
  S  S23  1  0.053  0.201  0.832  1.0
  S  S24  1  0.705  0.942  0.515  1.0
  S  S25  1  0.295  0.058  0.485  1.0
  S  S26  1  0.386  0.727  0.036  1.0
  S  S27  1  0.614  0.273  0.964  1.0
  S  S28  1  0.571  0.332  0.260  1.0
  S  S29  1  0.429  0.668  0.740  1.0
  S  S30  1  0.204  0.444  0.000  1.0
  S  S31  1  0.796  0.556  1.000  1.0
[/CIF]
.
The crystal structure described by CaSn2S5 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one S(10), one S(4), one S(5), one S(6), one S(9), and two equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), one S(6), one S(7), one S(8), one S(9), and two equivalent S(1) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(10), two equivalent S(8), and two equivalent S(9) atoms to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra, corners with two equivalent Sn(4)S4 tetrahedra, and corners with two equivalent Sn(5)S4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Sn site, Sn(2) is bonded to two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra, corners with two equivalent Sn(4)S4 tetrahedra, and corners with two equivalent Sn(5)S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the third Sn site, Sn(3) is bonded to one S(1), one S(2), one S(4), one S(5), one S(6), and one S(8) atom to form SnS6 octahedra that share  a cornercorner with one Sn(1)S6 octahedra,  a cornercorner with one Sn(2)S6 octahedra, corners with two equivalent Sn(4)S4 tetrahedra, and corners with two equivalent Sn(5)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fourth Sn site, Sn(4) is bonded to one S(1), one S(10), one S(3), and one S(6) atom to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-67°. In the fifth Sn site, Sn(5) is bonded to one S(2), one S(4), one S(7), and one S(9) atom to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-65°. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(2), one Sn(3), and one Sn(4) atom. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sn(3), and one Sn(5) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Sn(2), and one Sn(4) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Sn(3), and one Sn(5) atom. In the fifth S site, S(5) is bonded in a trigonal planar geometry to one Ca(1), one Sn(2), and one Sn(3) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Sn(3), and one Sn(4) atom. In the seventh S site, S(7) is bonded in a distorted T-shaped geometry to one Ca(2), one Sn(2), and one Sn(5) atom. In the eighth S site, S(8) is bonded in a trigonal planar geometry to one Ca(2), one Sn(1), and one Sn(3) atom. In the ninth S site, S(9) is bonded to one Ca(1), one Ca(2), one Sn(1), and one Sn(5) atom to form distorted corner-sharing SCa2Sn2 tetrahedra. In the tenth S site, S(10) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(4) atom. is represented by the CIF file [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.531
_cell_length_b   9.939
_cell_length_c   10.214
_cell_angle_alpha   68.345
_cell_angle_beta   87.455
_cell_angle_gamma   85.230
_symmetry_Int_Tables_number   1
_cell_volume   802.026
_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  0.179  0.500  0.697  1.0
  Ca  Ca1  1  0.821  0.500  0.303  1.0
  Ca  Ca2  1  0.356  0.975  0.783  1.0
  Ca  Ca3  1  0.644  0.025  0.217  1.0
  Sn  Sn4  1  0.500  0.500  0.000  1.0
  Sn  Sn5  1  0.000  0.000  0.500  1.0
  Sn  Sn6  1  0.241  0.754  0.247  1.0
  Sn  Sn7  1  0.759  0.246  0.753  1.0
  Sn  Sn8  1  0.873  0.801  0.939  1.0
  Sn  Sn9  1  0.127  0.199  0.061  1.0
  Sn  Sn10  1  0.367  0.303  0.438  1.0
  Sn  Sn11  1  0.633  0.697  0.562  1.0
  S  S12  1  0.338  0.010  0.112  1.0
  S  S13  1  0.662  0.990  0.888  1.0
  S  S14  1  0.157  0.491  0.382  1.0
  S  S15  1  0.843  0.509  0.618  1.0
  S  S16  1  0.075  0.838  0.759  1.0
  S  S17  1  0.925  0.162  0.241  1.0
  S  S18  1  0.451  0.294  0.666  1.0
  S  S19  1  0.549  0.706  0.334  1.0
  S  S20  1  0.122  0.772  0.469  1.0
  S  S21  1  0.878  0.228  0.531  1.0
  S  S22  1  0.947  0.799  0.168  1.0
  S  S23  1  0.053  0.201  0.832  1.0
  S  S24  1  0.705  0.942  0.515  1.0
  S  S25  1  0.295  0.058  0.485  1.0
  S  S26  1  0.386  0.727  0.036  1.0
  S  S27  1  0.614  0.273  0.964  1.0
  S  S28  1  0.571  0.332  0.260  1.0
  S  S29  1  0.429  0.668  0.740  1.0
  S  S30  1  0.204  0.444  0.000  1.0
  S  S31  1  0.796  0.556  1.000  1.0
[/CIF]
.