The material described by Ba7Fe6S14 crystallizes in the monoclinic C2/c space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(7), and two equivalent S(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(4), two equivalent S(5), and two equivalent S(7) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(4), one S(5), one S(6), one S(7), two equivalent S(2), and two equivalent S(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one S(7), two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form a mixture of edge and corner-sharing FeS4 tetrahedra. In the third Fe site, Fe(3) is bonded to one S(1), one S(2), one S(3), and one S(7) atom to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(7) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Fe(3) atom to form distorted SBa4Fe square pyramids that share corners with two equivalent S(4)Ba5Fe octahedra,  a cornercorner with one S(7)Ba4Fe square pyramid,  a cornercorner with one S(6)Ba3Fe2 trigonal bipyramid, edges with two equivalent S(4)Ba5Fe octahedra, and  an edgeedge with one S(6)Ba3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-39°. In the second S site, S(6) is bonded to one Ba(3), two equivalent Ba(1), one Fe(1), and one Fe(2) atom to form distorted SBa3Fe2 trigonal bipyramids that share corners with two equivalent S(4)Ba5Fe octahedra,  a cornercorner with one S(7)Ba4Fe square pyramid, corners with two equivalent S(6)Ba3Fe2 trigonal bipyramids,  an edgeedge with one S(4)Ba5Fe octahedra, and  an edgeedge with one S(7)Ba4Fe square pyramid. The corner-sharing octahedral tilt angles range from 34-73°. In the third S site, S(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Fe(1), and one Fe(3) atom. In the fourth S site, S(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Fe(2), and one Fe(3) atom. In the fifth S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Fe(1), and one Fe(3) atom. In the sixth S site, S(4) is bonded to one Ba(1), one Ba(2), one Ba(3), two equivalent Ba(4), and one Fe(2) atom to form distorted SBa5Fe octahedra that share  a cornercorner with one S(4)Ba5Fe octahedra, corners with two equivalent S(7)Ba4Fe square pyramids, corners with two equivalent S(6)Ba3Fe2 trigonal bipyramids,  an edgeedge with one S(4)Ba5Fe octahedra, edges with two equivalent S(7)Ba4Fe square pyramids, and  an edgeedge with one S(6)Ba3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. In the seventh S site, S(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Ba7(Fe3S7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.575
_cell_length_b   13.575
_cell_length_c   15.045
_cell_angle_alpha   62.747
_cell_angle_beta   62.747
_cell_angle_gamma   35.593
_symmetry_Int_Tables_number   1
_cell_volume   1414.784
_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
  Ba  Ba0  1  0.285  0.366  0.734  1.0
  Ba  Ba1  1  0.677  0.323  0.250  1.0
  Ba  Ba2  1  0.784  0.853  0.876  1.0
  Ba  Ba3  1  0.216  0.147  0.124  1.0
  Ba  Ba4  1  0.715  0.634  0.266  1.0
  Ba  Ba5  1  0.634  0.715  0.766  1.0
  Ba  Ba6  1  0.796  0.224  0.925  1.0
  Ba  Ba7  1  0.204  0.776  0.075  1.0
  Ba  Ba8  1  0.323  0.677  0.750  1.0
  Ba  Ba9  1  0.147  0.216  0.624  1.0
  Ba  Ba10  1  0.853  0.784  0.376  1.0
  Ba  Ba11  1  0.366  0.285  0.234  1.0
  Ba  Ba12  1  0.224  0.796  0.425  1.0
  Ba  Ba13  1  0.776  0.204  0.575  1.0
  Fe  Fe14  1  0.130  0.600  0.015  1.0
  Fe  Fe15  1  0.813  0.909  0.088  1.0
  Fe  Fe16  1  0.870  0.400  0.985  1.0
  Fe  Fe17  1  0.436  0.291  0.951  1.0
  Fe  Fe18  1  0.909  0.813  0.588  1.0
  Fe  Fe19  1  0.187  0.091  0.912  1.0
  Fe  Fe20  1  0.564  0.709  0.049  1.0
  Fe  Fe21  1  0.400  0.870  0.485  1.0
  Fe  Fe22  1  0.709  0.564  0.549  1.0
  Fe  Fe23  1  0.291  0.436  0.451  1.0
  Fe  Fe24  1  0.091  0.187  0.412  1.0
  Fe  Fe25  1  0.600  0.130  0.515  1.0
  S  S26  1  0.601  0.541  0.001  1.0
  S  S27  1  0.959  0.439  0.430  1.0
  S  S28  1  0.167  0.448  0.950  1.0
  S  S29  1  0.055  0.769  0.665  1.0
  S  S30  1  0.459  0.399  0.499  1.0
  S  S31  1  0.978  0.871  0.926  1.0
  S  S32  1  0.769  0.055  0.165  1.0
  S  S33  1  0.022  0.129  0.074  1.0
  S  S34  1  0.017  0.368  0.821  1.0
  S  S35  1  0.129  0.022  0.574  1.0
  S  S36  1  0.945  0.231  0.335  1.0
  S  S37  1  0.439  0.959  0.930  1.0
  S  S38  1  0.632  0.983  0.679  1.0
  S  S39  1  0.448  0.167  0.450  1.0
  S  S40  1  0.260  0.568  0.290  1.0
  S  S41  1  0.983  0.632  0.179  1.0
  S  S42  1  0.871  0.978  0.426  1.0
  S  S43  1  0.833  0.552  0.050  1.0
  S  S44  1  0.568  0.260  0.790  1.0
  S  S45  1  0.399  0.459  0.999  1.0
  S  S46  1  0.541  0.601  0.501  1.0
  S  S47  1  0.432  0.740  0.210  1.0
  S  S48  1  0.740  0.432  0.710  1.0
  S  S49  1  0.368  0.017  0.321  1.0
  S  S50  1  0.231  0.945  0.835  1.0
  S  S51  1  0.041  0.561  0.570  1.0
  S  S52  1  0.561  0.041  0.070  1.0
  S  S53  1  0.552  0.833  0.550  1.0
[/CIF]
.
The material described by Ba7Fe6S14 crystallizes in the monoclinic C2/c space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(7), and two equivalent S(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(4), two equivalent S(5), and two equivalent S(7) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(4), one S(5), one S(6), one S(7), two equivalent S(2), and two equivalent S(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one S(7), two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(3), one S(5), and one S(6) atom to form edge-sharing FeS4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(2), one S(4), one S(5), and one S(6) atom to form a mixture of edge and corner-sharing FeS4 tetrahedra. In the third Fe site, Fe(3) is bonded to one S(1), one S(2), one S(3), and one S(7) atom to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(7) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one Fe(3) atom to form distorted SBa4Fe square pyramids that share corners with two equivalent S(4)Ba5Fe octahedra,  a cornercorner with one S(7)Ba4Fe square pyramid,  a cornercorner with one S(6)Ba3Fe2 trigonal bipyramid, edges with two equivalent S(4)Ba5Fe octahedra, and  an edgeedge with one S(6)Ba3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-39°. In the second S site, S(6) is bonded to one Ba(3), two equivalent Ba(1), one Fe(1), and one Fe(2) atom to form distorted SBa3Fe2 trigonal bipyramids that share corners with two equivalent S(4)Ba5Fe octahedra,  a cornercorner with one S(7)Ba4Fe square pyramid, corners with two equivalent S(6)Ba3Fe2 trigonal bipyramids,  an edgeedge with one S(4)Ba5Fe octahedra, and  an edgeedge with one S(7)Ba4Fe square pyramid. The corner-sharing octahedral tilt angles range from 34-73°. In the third S site, S(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Fe(1), and one Fe(3) atom. In the fourth S site, S(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Fe(2), and one Fe(3) atom. In the fifth S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Fe(1), and one Fe(3) atom. In the sixth S site, S(4) is bonded to one Ba(1), one Ba(2), one Ba(3), two equivalent Ba(4), and one Fe(2) atom to form distorted SBa5Fe octahedra that share  a cornercorner with one S(4)Ba5Fe octahedra, corners with two equivalent S(7)Ba4Fe square pyramids, corners with two equivalent S(6)Ba3Fe2 trigonal bipyramids,  an edgeedge with one S(4)Ba5Fe octahedra, edges with two equivalent S(7)Ba4Fe square pyramids, and  an edgeedge with one S(6)Ba3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. In the seventh S site, S(5) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(4), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Ba7(Fe3S7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.575
_cell_length_b   13.575
_cell_length_c   15.045
_cell_angle_alpha   62.747
_cell_angle_beta   62.747
_cell_angle_gamma   35.593
_symmetry_Int_Tables_number   1
_cell_volume   1414.784
_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
  Ba  Ba0  1  0.285  0.366  0.734  1.0
  Ba  Ba1  1  0.677  0.323  0.250  1.0
  Ba  Ba2  1  0.784  0.853  0.876  1.0
  Ba  Ba3  1  0.216  0.147  0.124  1.0
  Ba  Ba4  1  0.715  0.634  0.266  1.0
  Ba  Ba5  1  0.634  0.715  0.766  1.0
  Ba  Ba6  1  0.796  0.224  0.925  1.0
  Ba  Ba7  1  0.204  0.776  0.075  1.0
  Ba  Ba8  1  0.323  0.677  0.750  1.0
  Ba  Ba9  1  0.147  0.216  0.624  1.0
  Ba  Ba10  1  0.853  0.784  0.376  1.0
  Ba  Ba11  1  0.366  0.285  0.234  1.0
  Ba  Ba12  1  0.224  0.796  0.425  1.0
  Ba  Ba13  1  0.776  0.204  0.575  1.0
  Fe  Fe14  1  0.130  0.600  0.015  1.0
  Fe  Fe15  1  0.813  0.909  0.088  1.0
  Fe  Fe16  1  0.870  0.400  0.985  1.0
  Fe  Fe17  1  0.436  0.291  0.951  1.0
  Fe  Fe18  1  0.909  0.813  0.588  1.0
  Fe  Fe19  1  0.187  0.091  0.912  1.0
  Fe  Fe20  1  0.564  0.709  0.049  1.0
  Fe  Fe21  1  0.400  0.870  0.485  1.0
  Fe  Fe22  1  0.709  0.564  0.549  1.0
  Fe  Fe23  1  0.291  0.436  0.451  1.0
  Fe  Fe24  1  0.091  0.187  0.412  1.0
  Fe  Fe25  1  0.600  0.130  0.515  1.0
  S  S26  1  0.601  0.541  0.001  1.0
  S  S27  1  0.959  0.439  0.430  1.0
  S  S28  1  0.167  0.448  0.950  1.0
  S  S29  1  0.055  0.769  0.665  1.0
  S  S30  1  0.459  0.399  0.499  1.0
  S  S31  1  0.978  0.871  0.926  1.0
  S  S32  1  0.769  0.055  0.165  1.0
  S  S33  1  0.022  0.129  0.074  1.0
  S  S34  1  0.017  0.368  0.821  1.0
  S  S35  1  0.129  0.022  0.574  1.0
  S  S36  1  0.945  0.231  0.335  1.0
  S  S37  1  0.439  0.959  0.930  1.0
  S  S38  1  0.632  0.983  0.679  1.0
  S  S39  1  0.448  0.167  0.450  1.0
  S  S40  1  0.260  0.568  0.290  1.0
  S  S41  1  0.983  0.632  0.179  1.0
  S  S42  1  0.871  0.978  0.426  1.0
  S  S43  1  0.833  0.552  0.050  1.0
  S  S44  1  0.568  0.260  0.790  1.0
  S  S45  1  0.399  0.459  0.999  1.0
  S  S46  1  0.541  0.601  0.501  1.0
  S  S47  1  0.432  0.740  0.210  1.0
  S  S48  1  0.740  0.432  0.710  1.0
  S  S49  1  0.368  0.017  0.321  1.0
  S  S50  1  0.231  0.945  0.835  1.0
  S  S51  1  0.041  0.561  0.570  1.0
  S  S52  1  0.561  0.041  0.070  1.0
  S  S53  1  0.552  0.833  0.550  1.0
[/CIF]
.