The material described by Ca4SnS6 crystallizes in the trigonal R-3c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Sn(1) is bonded in an octahedral geometry to six equivalent S(1) atoms. S(1) is bonded to one Ca(1), four equivalent Ca(2), and one Sn(1) atom to form a mixture of distorted corner, edge, and face-sharing SCa5Sn octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the CIF file [CIF]
data_Ca4SnS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.950
_cell_length_b   7.950
_cell_length_c   7.950
_cell_angle_alpha   90.730
_cell_angle_beta   90.730
_cell_angle_gamma   90.730
_symmetry_Int_Tables_number   1
_cell_volume   502.379
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Ca  Ca2  1  0.868  0.632  0.250  1.0
  Ca  Ca3  1  0.250  0.868  0.632  1.0
  Ca  Ca4  1  0.632  0.250  0.868  1.0
  Ca  Ca5  1  0.750  0.132  0.368  1.0
  Ca  Ca6  1  0.368  0.750  0.132  1.0
  Ca  Ca7  1  0.132  0.368  0.750  1.0
  Sn  Sn8  1  0.500  0.500  0.500  1.0
  Sn  Sn9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.811  0.448  0.566  1.0
  S  S11  1  0.566  0.811  0.448  1.0
  S  S12  1  0.448  0.566  0.811  1.0
  S  S13  1  0.066  0.948  0.311  1.0
  S  S14  1  0.311  0.066  0.948  1.0
  S  S15  1  0.948  0.311  0.066  1.0
  S  S16  1  0.189  0.552  0.434  1.0
  S  S17  1  0.434  0.189  0.552  1.0
  S  S18  1  0.552  0.434  0.189  1.0
  S  S19  1  0.934  0.052  0.689  1.0
  S  S20  1  0.689  0.934  0.052  1.0
  S  S21  1  0.052  0.689  0.934  1.0
[/CIF]
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The material described by Ca4SnS6 crystallizes in the trigonal R-3c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Sn(1) is bonded in an octahedral geometry to six equivalent S(1) atoms. S(1) is bonded to one Ca(1), four equivalent Ca(2), and one Sn(1) atom to form a mixture of distorted corner, edge, and face-sharing SCa5Sn octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the CIF file [CIF]
data_Ca4SnS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.950
_cell_length_b   7.950
_cell_length_c   7.950
_cell_angle_alpha   90.730
_cell_angle_beta   90.730
_cell_angle_gamma   90.730
_symmetry_Int_Tables_number   1
_cell_volume   502.379
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Ca  Ca2  1  0.868  0.632  0.250  1.0
  Ca  Ca3  1  0.250  0.868  0.632  1.0
  Ca  Ca4  1  0.632  0.250  0.868  1.0
  Ca  Ca5  1  0.750  0.132  0.368  1.0
  Ca  Ca6  1  0.368  0.750  0.132  1.0
  Ca  Ca7  1  0.132  0.368  0.750  1.0
  Sn  Sn8  1  0.500  0.500  0.500  1.0
  Sn  Sn9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.811  0.448  0.566  1.0
  S  S11  1  0.566  0.811  0.448  1.0
  S  S12  1  0.448  0.566  0.811  1.0
  S  S13  1  0.066  0.948  0.311  1.0
  S  S14  1  0.311  0.066  0.948  1.0
  S  S15  1  0.948  0.311  0.066  1.0
  S  S16  1  0.189  0.552  0.434  1.0
  S  S17  1  0.434  0.189  0.552  1.0
  S  S18  1  0.552  0.434  0.189  1.0
  S  S19  1  0.934  0.052  0.689  1.0
  S  S20  1  0.689  0.934  0.052  1.0
  S  S21  1  0.052  0.689  0.934  1.0
[/CIF]
.