The compound described by CaSn2S5 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. Sn(1) is bonded to one S(1) and three equivalent S(2) atoms to form corner-sharing SnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and one Sn(1) atom to form a mixture of corner and edge-sharing SCa3Sn tetrahedra. In the second S site, S(2) is bonded in a water-like geometry to two equivalent Sn(1) atoms. is represented by the CIF file [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.843
_cell_length_b   10.843
_cell_length_c   10.843
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   901.413
_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  0.625  0.125  0.125  1.0
  Ca  Ca1  1  0.125  0.625  0.125  1.0
  Ca  Ca2  1  0.125  0.125  0.625  1.0
  Ca  Ca3  1  0.125  0.125  0.125  1.0
  Sn  Sn4  1  0.486  0.838  0.838  1.0
  Sn  Sn5  1  0.838  0.486  0.838  1.0
  Sn  Sn6  1  0.838  0.838  0.486  1.0
  Sn  Sn7  1  0.838  0.838  0.838  1.0
  Sn  Sn8  1  0.764  0.412  0.412  1.0
  Sn  Sn9  1  0.412  0.764  0.412  1.0
  Sn  Sn10  1  0.412  0.412  0.764  1.0
  Sn  Sn11  1  0.412  0.412  0.412  1.0
  S  S12  1  0.222  0.926  0.926  1.0
  S  S13  1  0.926  0.222  0.926  1.0
  S  S14  1  0.926  0.926  0.222  1.0
  S  S15  1  0.926  0.926  0.926  1.0
  S  S16  1  0.028  0.324  0.324  1.0
  S  S17  1  0.324  0.028  0.324  1.0
  S  S18  1  0.324  0.324  0.028  1.0
  S  S19  1  0.324  0.324  0.324  1.0
  S  S20  1  0.564  0.936  0.936  1.0
  S  S21  1  0.936  0.564  0.564  1.0
  S  S22  1  0.936  0.936  0.564  1.0
  S  S23  1  0.564  0.564  0.936  1.0
  S  S24  1  0.936  0.564  0.936  1.0
  S  S25  1  0.564  0.936  0.564  1.0
  S  S26  1  0.686  0.314  0.314  1.0
  S  S27  1  0.314  0.686  0.686  1.0
  S  S28  1  0.314  0.314  0.686  1.0
  S  S29  1  0.686  0.686  0.314  1.0
  S  S30  1  0.314  0.686  0.314  1.0
  S  S31  1  0.686  0.314  0.686  1.0
[/CIF]
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The compound described by CaSn2S5 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded in a hexagonal planar geometry to six equivalent S(1) atoms. Sn(1) is bonded to one S(1) and three equivalent S(2) atoms to form corner-sharing SnS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and one Sn(1) atom to form a mixture of corner and edge-sharing SCa3Sn tetrahedra. In the second S site, S(2) is bonded in a water-like geometry to two equivalent Sn(1) atoms. is represented by the CIF file [CIF]
data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.843
_cell_length_b   10.843
_cell_length_c   10.843
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   901.413
_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  0.625  0.125  0.125  1.0
  Ca  Ca1  1  0.125  0.625  0.125  1.0
  Ca  Ca2  1  0.125  0.125  0.625  1.0
  Ca  Ca3  1  0.125  0.125  0.125  1.0
  Sn  Sn4  1  0.486  0.838  0.838  1.0
  Sn  Sn5  1  0.838  0.486  0.838  1.0
  Sn  Sn6  1  0.838  0.838  0.486  1.0
  Sn  Sn7  1  0.838  0.838  0.838  1.0
  Sn  Sn8  1  0.764  0.412  0.412  1.0
  Sn  Sn9  1  0.412  0.764  0.412  1.0
  Sn  Sn10  1  0.412  0.412  0.764  1.0
  Sn  Sn11  1  0.412  0.412  0.412  1.0
  S  S12  1  0.222  0.926  0.926  1.0
  S  S13  1  0.926  0.222  0.926  1.0
  S  S14  1  0.926  0.926  0.222  1.0
  S  S15  1  0.926  0.926  0.926  1.0
  S  S16  1  0.028  0.324  0.324  1.0
  S  S17  1  0.324  0.028  0.324  1.0
  S  S18  1  0.324  0.324  0.028  1.0
  S  S19  1  0.324  0.324  0.324  1.0
  S  S20  1  0.564  0.936  0.936  1.0
  S  S21  1  0.936  0.564  0.564  1.0
  S  S22  1  0.936  0.936  0.564  1.0
  S  S23  1  0.564  0.564  0.936  1.0
  S  S24  1  0.936  0.564  0.936  1.0
  S  S25  1  0.564  0.936  0.564  1.0
  S  S26  1  0.686  0.314  0.314  1.0
  S  S27  1  0.314  0.686  0.686  1.0
  S  S28  1  0.314  0.314  0.686  1.0
  S  S29  1  0.686  0.686  0.314  1.0
  S  S30  1  0.314  0.686  0.314  1.0
  S  S31  1  0.686  0.314  0.686  1.0
[/CIF]
.