The material structure described by Ca2SnS4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Sn(1) atom. In the second S site, S(2) is bonded to one Ca(2), two equivalent Ca(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SCa3Sn trigonal pyramids. In the third S site, S(3) is bonded to one Ca(1), two equivalent Ca(2), and one Sn(1) atom to form a mixture of corner and edge-sharing SCa3Sn tetrahedra. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.019
_cell_length_b   8.657
_cell_length_c   11.803
_cell_angle_alpha   90.000
_cell_angle_beta   98.553
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   709.262
_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  0.712  0.132  0.937  1.0
  Ca  Ca1  1  0.212  0.368  0.437  1.0
  Ca  Ca2  1  0.288  0.868  0.063  1.0
  Ca  Ca3  1  0.788  0.632  0.563  1.0
  Ca  Ca4  1  0.711  0.504  0.189  1.0
  Ca  Ca5  1  0.211  0.996  0.689  1.0
  Ca  Ca6  1  0.289  0.496  0.811  1.0
  Ca  Ca7  1  0.789  0.004  0.311  1.0
  Sn  Sn8  1  0.786  0.719  0.918  1.0
  Sn  Sn9  1  0.286  0.781  0.418  1.0
  Sn  Sn10  1  0.214  0.281  0.082  1.0
  Sn  Sn11  1  0.714  0.219  0.582  1.0
  S  S12  1  0.715  0.458  0.954  1.0
  S  S13  1  0.215  0.042  0.454  1.0
  S  S14  1  0.285  0.542  0.046  1.0
  S  S15  1  0.785  0.958  0.546  1.0
  S  S16  1  0.485  0.858  0.870  1.0
  S  S17  1  0.985  0.642  0.370  1.0
  S  S18  1  0.515  0.142  0.130  1.0
  S  S19  1  0.015  0.358  0.630  1.0
  S  S20  1  0.002  0.734  0.778  1.0
  S  S21  1  0.502  0.766  0.278  1.0
  S  S22  1  0.998  0.266  0.222  1.0
  S  S23  1  0.498  0.234  0.722  1.0
  S  S24  1  0.898  0.853  0.096  1.0
  S  S25  1  0.398  0.647  0.596  1.0
  S  S26  1  0.102  0.147  0.904  1.0
  S  S27  1  0.602  0.353  0.404  1.0
[/CIF]
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The material structure described by Ca2SnS4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. Sn(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one Ca(1), two equivalent Ca(2), and one Sn(1) atom. In the second S site, S(2) is bonded to one Ca(2), two equivalent Ca(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SCa3Sn trigonal pyramids. In the third S site, S(3) is bonded to one Ca(1), two equivalent Ca(2), and one Sn(1) atom to form a mixture of corner and edge-sharing SCa3Sn tetrahedra. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Ca2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.019
_cell_length_b   8.657
_cell_length_c   11.803
_cell_angle_alpha   90.000
_cell_angle_beta   98.553
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   709.262
_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  0.712  0.132  0.937  1.0
  Ca  Ca1  1  0.212  0.368  0.437  1.0
  Ca  Ca2  1  0.288  0.868  0.063  1.0
  Ca  Ca3  1  0.788  0.632  0.563  1.0
  Ca  Ca4  1  0.711  0.504  0.189  1.0
  Ca  Ca5  1  0.211  0.996  0.689  1.0
  Ca  Ca6  1  0.289  0.496  0.811  1.0
  Ca  Ca7  1  0.789  0.004  0.311  1.0
  Sn  Sn8  1  0.786  0.719  0.918  1.0
  Sn  Sn9  1  0.286  0.781  0.418  1.0
  Sn  Sn10  1  0.214  0.281  0.082  1.0
  Sn  Sn11  1  0.714  0.219  0.582  1.0
  S  S12  1  0.715  0.458  0.954  1.0
  S  S13  1  0.215  0.042  0.454  1.0
  S  S14  1  0.285  0.542  0.046  1.0
  S  S15  1  0.785  0.958  0.546  1.0
  S  S16  1  0.485  0.858  0.870  1.0
  S  S17  1  0.985  0.642  0.370  1.0
  S  S18  1  0.515  0.142  0.130  1.0
  S  S19  1  0.015  0.358  0.630  1.0
  S  S20  1  0.002  0.734  0.778  1.0
  S  S21  1  0.502  0.766  0.278  1.0
  S  S22  1  0.998  0.266  0.222  1.0
  S  S23  1  0.498  0.234  0.722  1.0
  S  S24  1  0.898  0.853  0.096  1.0
  S  S25  1  0.398  0.647  0.596  1.0
  S  S26  1  0.102  0.147  0.904  1.0
  S  S27  1  0.602  0.353  0.404  1.0
[/CIF]
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