The compound described by Ca2SnS4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted CaS7 pentagonal bipyramids that share corners with six equivalent Ca(1)S7 pentagonal bipyramids, corners with three equivalent Sn(1)S4 tetrahedra, edges with three equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Sn(1)S4 tetrahedra, and faces with two equivalent Ca(1)S7 pentagonal bipyramids. Sn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form SnS4 tetrahedra that share corners with six equivalent Ca(1)S7 pentagonal bipyramids and edges with four equivalent Ca(1)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ca(1) and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SCa4Sn trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Ca(1) and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SCa4Sn trigonal bipyramids. In the third S site, S(3) is bonded in a see-saw-like geometry to three equivalent Ca(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.338
_cell_length_b   8.686
_cell_length_c   10.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.613
_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  0.379  0.495  0.190  1.0
  Ca  Ca1  1  0.121  0.005  0.690  1.0
  Ca  Ca2  1  0.621  0.995  0.810  1.0
  Ca  Ca3  1  0.879  0.505  0.310  1.0
  Ca  Ca4  1  0.621  0.505  0.810  1.0
  Ca  Ca5  1  0.879  0.995  0.310  1.0
  Ca  Ca6  1  0.379  0.005  0.190  1.0
  Ca  Ca7  1  0.121  0.495  0.690  1.0
  Sn  Sn8  1  0.389  0.750  0.469  1.0
  Sn  Sn9  1  0.111  0.750  0.969  1.0
  Sn  Sn10  1  0.611  0.250  0.531  1.0
  Sn  Sn11  1  0.889  0.250  0.031  1.0
  S  S12  1  0.606  0.750  0.301  1.0
  S  S13  1  0.894  0.750  0.801  1.0
  S  S14  1  0.394  0.250  0.699  1.0
  S  S15  1  0.106  0.250  0.199  1.0
  S  S16  1  0.403  0.750  0.690  1.0
  S  S17  1  0.097  0.750  0.190  1.0
  S  S18  1  0.597  0.250  0.310  1.0
  S  S19  1  0.903  0.250  0.810  1.0
  S  S20  1  0.224  0.513  0.436  1.0
  S  S21  1  0.276  0.987  0.936  1.0
  S  S22  1  0.776  0.013  0.564  1.0
  S  S23  1  0.724  0.487  0.064  1.0
  S  S24  1  0.776  0.487  0.564  1.0
  S  S25  1  0.724  0.013  0.064  1.0
  S  S26  1  0.224  0.987  0.436  1.0
  S  S27  1  0.276  0.513  0.936  1.0
[/CIF]
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The compound described by Ca2SnS4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted CaS7 pentagonal bipyramids that share corners with six equivalent Ca(1)S7 pentagonal bipyramids, corners with three equivalent Sn(1)S4 tetrahedra, edges with three equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Sn(1)S4 tetrahedra, and faces with two equivalent Ca(1)S7 pentagonal bipyramids. Sn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form SnS4 tetrahedra that share corners with six equivalent Ca(1)S7 pentagonal bipyramids and edges with four equivalent Ca(1)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ca(1) and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SCa4Sn trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Ca(1) and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SCa4Sn trigonal bipyramids. In the third S site, S(3) is bonded in a see-saw-like geometry to three equivalent Ca(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.338
_cell_length_b   8.686
_cell_length_c   10.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.613
_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  0.379  0.495  0.190  1.0
  Ca  Ca1  1  0.121  0.005  0.690  1.0
  Ca  Ca2  1  0.621  0.995  0.810  1.0
  Ca  Ca3  1  0.879  0.505  0.310  1.0
  Ca  Ca4  1  0.621  0.505  0.810  1.0
  Ca  Ca5  1  0.879  0.995  0.310  1.0
  Ca  Ca6  1  0.379  0.005  0.190  1.0
  Ca  Ca7  1  0.121  0.495  0.690  1.0
  Sn  Sn8  1  0.389  0.750  0.469  1.0
  Sn  Sn9  1  0.111  0.750  0.969  1.0
  Sn  Sn10  1  0.611  0.250  0.531  1.0
  Sn  Sn11  1  0.889  0.250  0.031  1.0
  S  S12  1  0.606  0.750  0.301  1.0
  S  S13  1  0.894  0.750  0.801  1.0
  S  S14  1  0.394  0.250  0.699  1.0
  S  S15  1  0.106  0.250  0.199  1.0
  S  S16  1  0.403  0.750  0.690  1.0
  S  S17  1  0.097  0.750  0.190  1.0
  S  S18  1  0.597  0.250  0.310  1.0
  S  S19  1  0.903  0.250  0.810  1.0
  S  S20  1  0.224  0.513  0.436  1.0
  S  S21  1  0.276  0.987  0.936  1.0
  S  S22  1  0.776  0.013  0.564  1.0
  S  S23  1  0.724  0.487  0.064  1.0
  S  S24  1  0.776  0.487  0.564  1.0
  S  S25  1  0.724  0.013  0.064  1.0
  S  S26  1  0.224  0.987  0.436  1.0
  S  S27  1  0.276  0.513  0.936  1.0
[/CIF]
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