The material described by CaSnS3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent S(3) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(4) and four equivalent S(3) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second Sn site, Sn(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form a mixture of distorted face and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Sn(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Sn(2) atoms. In the third S site, S(3) is bonded to two equivalent Ca(2), one Sn(1), and one Sn(2) atom to form a mixture of edge and corner-sharing SCa2Sn2 tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Sn(2) atom. is represented by the CIF file [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.274
_cell_length_b   7.274
_cell_length_c   17.737
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.072
_symmetry_Int_Tables_number   1
_cell_volume   777.393
_cell_formula_units_Z   6
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  0.068  0.932  0.250  1.0
  Ca  Ca1  1  0.932  0.068  0.750  1.0
  Ca  Ca2  1  0.699  0.301  0.431  1.0
  Ca  Ca3  1  0.301  0.699  0.569  1.0
  Ca  Ca4  1  0.301  0.699  0.931  1.0
  Ca  Ca5  1  0.699  0.301  0.069  1.0
  Sn  Sn6  1  0.000  0.000  0.500  1.0
  Sn  Sn7  1  0.000  0.000  0.000  1.0
  Sn  Sn8  1  0.656  0.344  0.660  1.0
  Sn  Sn9  1  0.344  0.656  0.340  1.0
  Sn  Sn10  1  0.344  0.656  0.160  1.0
  Sn  Sn11  1  0.656  0.344  0.840  1.0
  S  S12  1  0.011  0.493  0.250  1.0
  S  S13  1  0.501  0.499  0.250  1.0
  S  S14  1  0.507  0.989  0.250  1.0
  S  S15  1  0.989  0.507  0.750  1.0
  S  S16  1  0.499  0.501  0.750  1.0
  S  S17  1  0.493  0.011  0.750  1.0
  S  S18  1  0.611  0.874  0.446  1.0
  S  S19  1  0.127  0.873  0.395  1.0
  S  S20  1  0.126  0.389  0.446  1.0
  S  S21  1  0.389  0.126  0.554  1.0
  S  S22  1  0.873  0.127  0.605  1.0
  S  S23  1  0.874  0.611  0.554  1.0
  S  S24  1  0.389  0.126  0.946  1.0
  S  S25  1  0.873  0.127  0.895  1.0
  S  S26  1  0.874  0.611  0.946  1.0
  S  S27  1  0.611  0.874  0.054  1.0
  S  S28  1  0.127  0.873  0.105  1.0
  S  S29  1  0.126  0.389  0.054  1.0
[/CIF]
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The material described by CaSnS3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent S(3) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(4) and four equivalent S(3) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second Sn site, Sn(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form a mixture of distorted face and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Sn(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Sn(2) atoms. In the third S site, S(3) is bonded to two equivalent Ca(2), one Sn(1), and one Sn(2) atom to form a mixture of edge and corner-sharing SCa2Sn2 tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Ca(1), one Sn(1), and one Sn(2) atom. is represented by the CIF file [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.274
_cell_length_b   7.274
_cell_length_c   17.737
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.072
_symmetry_Int_Tables_number   1
_cell_volume   777.393
_cell_formula_units_Z   6
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  0.068  0.932  0.250  1.0
  Ca  Ca1  1  0.932  0.068  0.750  1.0
  Ca  Ca2  1  0.699  0.301  0.431  1.0
  Ca  Ca3  1  0.301  0.699  0.569  1.0
  Ca  Ca4  1  0.301  0.699  0.931  1.0
  Ca  Ca5  1  0.699  0.301  0.069  1.0
  Sn  Sn6  1  0.000  0.000  0.500  1.0
  Sn  Sn7  1  0.000  0.000  0.000  1.0
  Sn  Sn8  1  0.656  0.344  0.660  1.0
  Sn  Sn9  1  0.344  0.656  0.340  1.0
  Sn  Sn10  1  0.344  0.656  0.160  1.0
  Sn  Sn11  1  0.656  0.344  0.840  1.0
  S  S12  1  0.011  0.493  0.250  1.0
  S  S13  1  0.501  0.499  0.250  1.0
  S  S14  1  0.507  0.989  0.250  1.0
  S  S15  1  0.989  0.507  0.750  1.0
  S  S16  1  0.499  0.501  0.750  1.0
  S  S17  1  0.493  0.011  0.750  1.0
  S  S18  1  0.611  0.874  0.446  1.0
  S  S19  1  0.127  0.873  0.395  1.0
  S  S20  1  0.126  0.389  0.446  1.0
  S  S21  1  0.389  0.126  0.554  1.0
  S  S22  1  0.873  0.127  0.605  1.0
  S  S23  1  0.874  0.611  0.554  1.0
  S  S24  1  0.389  0.126  0.946  1.0
  S  S25  1  0.873  0.127  0.895  1.0
  S  S26  1  0.874  0.611  0.946  1.0
  S  S27  1  0.611  0.874  0.054  1.0
  S  S28  1  0.127  0.873  0.105  1.0
  S  S29  1  0.126  0.389  0.054  1.0
[/CIF]
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