The structure described by CaSnS3 is Spinel-like structured and crystallizes in the cubic P2_13 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted hexagonal planar geometry to three equivalent S(1) and three equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted corner-sharing SnS6 pentagonal pyramids. In the second Sn site, Sn(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Ca(2), one Sn(1), and one Sn(2) atom to form edge-sharing SCa2Sn2 tetrahedra. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Sn(1), and one Sn(2) atom. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.975
_cell_length_b   9.975
_cell_length_c   9.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   992.438
_cell_formula_units_Z   8
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  0.254  0.754  0.746  1.0
  Ca  Ca1  1  0.754  0.746  0.254  1.0
  Ca  Ca2  1  0.746  0.254  0.754  1.0
  Ca  Ca3  1  0.246  0.246  0.246  1.0
  Ca  Ca4  1  0.710  0.210  0.290  1.0
  Ca  Ca5  1  0.210  0.290  0.710  1.0
  Ca  Ca6  1  0.290  0.710  0.210  1.0
  Ca  Ca7  1  0.790  0.790  0.790  1.0
  Sn  Sn8  1  0.016  0.516  0.984  1.0
  Sn  Sn9  1  0.516  0.984  0.016  1.0
  Sn  Sn10  1  0.984  0.016  0.516  1.0
  Sn  Sn11  1  0.484  0.484  0.484  1.0
  Sn  Sn12  1  0.481  0.981  0.519  1.0
  Sn  Sn13  1  0.981  0.519  0.481  1.0
  Sn  Sn14  1  0.519  0.481  0.981  1.0
  Sn  Sn15  1  0.019  0.019  0.019  1.0
  S  S16  1  0.038  0.775  0.933  1.0
  S  S17  1  0.067  0.538  0.725  1.0
  S  S18  1  0.275  0.567  0.962  1.0
  S  S19  1  0.538  0.725  0.067  1.0
  S  S20  1  0.567  0.962  0.275  1.0
  S  S21  1  0.775  0.933  0.038  1.0
  S  S22  1  0.962  0.275  0.567  1.0
  S  S23  1  0.933  0.038  0.775  1.0
  S  S24  1  0.725  0.067  0.538  1.0
  S  S25  1  0.462  0.225  0.433  1.0
  S  S26  1  0.433  0.462  0.225  1.0
  S  S27  1  0.225  0.433  0.462  1.0
  S  S28  1  0.101  0.274  0.993  1.0
  S  S29  1  0.007  0.601  0.226  1.0
  S  S30  1  0.774  0.507  0.899  1.0
  S  S31  1  0.601  0.226  0.007  1.0
  S  S32  1  0.507  0.899  0.774  1.0
  S  S33  1  0.274  0.993  0.101  1.0
  S  S34  1  0.899  0.774  0.507  1.0
  S  S35  1  0.993  0.101  0.274  1.0
  S  S36  1  0.226  0.007  0.601  1.0
  S  S37  1  0.399  0.726  0.493  1.0
  S  S38  1  0.493  0.399  0.726  1.0
  S  S39  1  0.726  0.493  0.399  1.0
[/CIF]
.
The structure described by CaSnS3 is Spinel-like structured and crystallizes in the cubic P2_13 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted hexagonal planar geometry to three equivalent S(1) and three equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted corner-sharing SnS6 pentagonal pyramids. In the second Sn site, Sn(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Ca(2), one Sn(1), and one Sn(2) atom to form edge-sharing SCa2Sn2 tetrahedra. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Sn(1), and one Sn(2) atom. is represented by the CIF card [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.975
_cell_length_b   9.975
_cell_length_c   9.975
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   992.438
_cell_formula_units_Z   8
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  0.254  0.754  0.746  1.0
  Ca  Ca1  1  0.754  0.746  0.254  1.0
  Ca  Ca2  1  0.746  0.254  0.754  1.0
  Ca  Ca3  1  0.246  0.246  0.246  1.0
  Ca  Ca4  1  0.710  0.210  0.290  1.0
  Ca  Ca5  1  0.210  0.290  0.710  1.0
  Ca  Ca6  1  0.290  0.710  0.210  1.0
  Ca  Ca7  1  0.790  0.790  0.790  1.0
  Sn  Sn8  1  0.016  0.516  0.984  1.0
  Sn  Sn9  1  0.516  0.984  0.016  1.0
  Sn  Sn10  1  0.984  0.016  0.516  1.0
  Sn  Sn11  1  0.484  0.484  0.484  1.0
  Sn  Sn12  1  0.481  0.981  0.519  1.0
  Sn  Sn13  1  0.981  0.519  0.481  1.0
  Sn  Sn14  1  0.519  0.481  0.981  1.0
  Sn  Sn15  1  0.019  0.019  0.019  1.0
  S  S16  1  0.038  0.775  0.933  1.0
  S  S17  1  0.067  0.538  0.725  1.0
  S  S18  1  0.275  0.567  0.962  1.0
  S  S19  1  0.538  0.725  0.067  1.0
  S  S20  1  0.567  0.962  0.275  1.0
  S  S21  1  0.775  0.933  0.038  1.0
  S  S22  1  0.962  0.275  0.567  1.0
  S  S23  1  0.933  0.038  0.775  1.0
  S  S24  1  0.725  0.067  0.538  1.0
  S  S25  1  0.462  0.225  0.433  1.0
  S  S26  1  0.433  0.462  0.225  1.0
  S  S27  1  0.225  0.433  0.462  1.0
  S  S28  1  0.101  0.274  0.993  1.0
  S  S29  1  0.007  0.601  0.226  1.0
  S  S30  1  0.774  0.507  0.899  1.0
  S  S31  1  0.601  0.226  0.007  1.0
  S  S32  1  0.507  0.899  0.774  1.0
  S  S33  1  0.274  0.993  0.101  1.0
  S  S34  1  0.899  0.774  0.507  1.0
  S  S35  1  0.993  0.101  0.274  1.0
  S  S36  1  0.226  0.007  0.601  1.0
  S  S37  1  0.399  0.726  0.493  1.0
  S  S38  1  0.493  0.399  0.726  1.0
  S  S39  1  0.726  0.493  0.399  1.0
[/CIF]
.