The material described by Sm2HfS5 crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Hf(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sm(1) and two equivalent Hf(1) atoms to form distorted SSm2Hf2 trigonal pyramids that share corners with four equivalent S(3)Sm4Hf square pyramids, corners with two equivalent S(2)Sm4Hf trigonal bipyramids, corners with two equivalent S(4)Sm4Hf trigonal bipyramids, corners with six equivalent S(1)Sm2Hf2 trigonal pyramids,  an edgeedge with one S(3)Sm4Hf square pyramid, edges with two equivalent S(2)Sm4Hf trigonal bipyramids, edges with two equivalent S(4)Sm4Hf trigonal bipyramids, and  an edgeedge with one S(1)Sm2Hf2 trigonal pyramid. In the second S site, S(2) is bonded to four equivalent Sm(1) and one Hf(1) atom to form distorted SSm4Hf trigonal bipyramids that share corners with five equivalent S(3)Sm4Hf square pyramids,  a cornercorner with one S(4)Sm4Hf trigonal bipyramid, corners with four equivalent S(2)Sm4Hf trigonal bipyramids, corners with four equivalent S(1)Sm2Hf2 trigonal pyramids, edges with two equivalent S(3)Sm4Hf square pyramids, edges with four equivalent S(4)Sm4Hf trigonal bipyramids, and edges with four equivalent S(1)Sm2Hf2 trigonal pyramids. In the third S site, S(3) is bonded to four equivalent Sm(1) and one Hf(1) atom to form SSm4Hf square pyramids that share corners with four equivalent S(4)Sm4Hf trigonal bipyramids, corners with five equivalent S(2)Sm4Hf trigonal bipyramids, corners with eight equivalent S(1)Sm2Hf2 trigonal pyramids, edges with two equivalent S(3)Sm4Hf square pyramids,  an edgeedge with one S(4)Sm4Hf trigonal bipyramid, edges with two equivalent S(2)Sm4Hf trigonal bipyramids, edges with two equivalent S(1)Sm2Hf2 trigonal pyramids, and  a faceface with one S(4)Sm4Hf trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Sm(1) and one Hf(1) atom to form distorted SSm4Hf trigonal bipyramids that share corners with four equivalent S(3)Sm4Hf square pyramids,  a cornercorner with one S(2)Sm4Hf trigonal bipyramid, corners with four equivalent S(4)Sm4Hf trigonal bipyramids, corners with four equivalent S(1)Sm2Hf2 trigonal pyramids,  an edgeedge with one S(3)Sm4Hf square pyramid, edges with four equivalent S(2)Sm4Hf trigonal bipyramids, edges with four equivalent S(1)Sm2Hf2 trigonal pyramids, and  a faceface with one S(3)Sm4Hf square pyramid. is represented by the CIF file [CIF]
data_Sm2HfS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.328
_cell_length_b   7.886
_cell_length_c   11.561
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   668.141
_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
  Sm  Sm0  1  0.531  0.002  0.323  1.0
  Sm  Sm1  1  0.969  0.498  0.823  1.0
  Sm  Sm2  1  0.469  0.502  0.677  1.0
  Sm  Sm3  1  0.031  0.998  0.177  1.0
  Sm  Sm4  1  0.469  0.998  0.677  1.0
  Sm  Sm5  1  0.031  0.502  0.177  1.0
  Sm  Sm6  1  0.531  0.498  0.323  1.0
  Sm  Sm7  1  0.969  0.002  0.823  1.0
  Hf  Hf8  1  0.074  0.750  0.493  1.0
  Hf  Hf9  1  0.426  0.750  0.993  1.0
  Hf  Hf10  1  0.926  0.250  0.507  1.0
  Hf  Hf11  1  0.574  0.250  0.007  1.0
  S  S12  1  0.836  0.535  0.587  1.0
  S  S13  1  0.664  0.965  0.087  1.0
  S  S14  1  0.164  0.035  0.413  1.0
  S  S15  1  0.336  0.465  0.913  1.0
  S  S16  1  0.164  0.465  0.413  1.0
  S  S17  1  0.336  0.035  0.913  1.0
  S  S18  1  0.836  0.965  0.587  1.0
  S  S19  1  0.664  0.535  0.087  1.0
  S  S20  1  0.842  0.750  0.317  1.0
  S  S21  1  0.658  0.750  0.817  1.0
  S  S22  1  0.158  0.250  0.683  1.0
  S  S23  1  0.342  0.250  0.183  1.0
  S  S24  1  0.444  0.750  0.495  1.0
  S  S25  1  0.056  0.750  0.995  1.0
  S  S26  1  0.556  0.250  0.505  1.0
  S  S27  1  0.944  0.250  0.005  1.0
  S  S28  1  0.181  0.750  0.706  1.0
  S  S29  1  0.319  0.750  0.206  1.0
  S  S30  1  0.819  0.250  0.294  1.0
  S  S31  1  0.681  0.250  0.794  1.0
[/CIF]
.
The material described by Sm2HfS5 crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Hf(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sm(1) and two equivalent Hf(1) atoms to form distorted SSm2Hf2 trigonal pyramids that share corners with four equivalent S(3)Sm4Hf square pyramids, corners with two equivalent S(2)Sm4Hf trigonal bipyramids, corners with two equivalent S(4)Sm4Hf trigonal bipyramids, corners with six equivalent S(1)Sm2Hf2 trigonal pyramids,  an edgeedge with one S(3)Sm4Hf square pyramid, edges with two equivalent S(2)Sm4Hf trigonal bipyramids, edges with two equivalent S(4)Sm4Hf trigonal bipyramids, and  an edgeedge with one S(1)Sm2Hf2 trigonal pyramid. In the second S site, S(2) is bonded to four equivalent Sm(1) and one Hf(1) atom to form distorted SSm4Hf trigonal bipyramids that share corners with five equivalent S(3)Sm4Hf square pyramids,  a cornercorner with one S(4)Sm4Hf trigonal bipyramid, corners with four equivalent S(2)Sm4Hf trigonal bipyramids, corners with four equivalent S(1)Sm2Hf2 trigonal pyramids, edges with two equivalent S(3)Sm4Hf square pyramids, edges with four equivalent S(4)Sm4Hf trigonal bipyramids, and edges with four equivalent S(1)Sm2Hf2 trigonal pyramids. In the third S site, S(3) is bonded to four equivalent Sm(1) and one Hf(1) atom to form SSm4Hf square pyramids that share corners with four equivalent S(4)Sm4Hf trigonal bipyramids, corners with five equivalent S(2)Sm4Hf trigonal bipyramids, corners with eight equivalent S(1)Sm2Hf2 trigonal pyramids, edges with two equivalent S(3)Sm4Hf square pyramids,  an edgeedge with one S(4)Sm4Hf trigonal bipyramid, edges with two equivalent S(2)Sm4Hf trigonal bipyramids, edges with two equivalent S(1)Sm2Hf2 trigonal pyramids, and  a faceface with one S(4)Sm4Hf trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Sm(1) and one Hf(1) atom to form distorted SSm4Hf trigonal bipyramids that share corners with four equivalent S(3)Sm4Hf square pyramids,  a cornercorner with one S(2)Sm4Hf trigonal bipyramid, corners with four equivalent S(4)Sm4Hf trigonal bipyramids, corners with four equivalent S(1)Sm2Hf2 trigonal pyramids,  an edgeedge with one S(3)Sm4Hf square pyramid, edges with four equivalent S(2)Sm4Hf trigonal bipyramids, edges with four equivalent S(1)Sm2Hf2 trigonal pyramids, and  a faceface with one S(3)Sm4Hf square pyramid. is represented by the CIF file [CIF]
data_Sm2HfS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.328
_cell_length_b   7.886
_cell_length_c   11.561
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   668.141
_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
  Sm  Sm0  1  0.531  0.002  0.323  1.0
  Sm  Sm1  1  0.969  0.498  0.823  1.0
  Sm  Sm2  1  0.469  0.502  0.677  1.0
  Sm  Sm3  1  0.031  0.998  0.177  1.0
  Sm  Sm4  1  0.469  0.998  0.677  1.0
  Sm  Sm5  1  0.031  0.502  0.177  1.0
  Sm  Sm6  1  0.531  0.498  0.323  1.0
  Sm  Sm7  1  0.969  0.002  0.823  1.0
  Hf  Hf8  1  0.074  0.750  0.493  1.0
  Hf  Hf9  1  0.426  0.750  0.993  1.0
  Hf  Hf10  1  0.926  0.250  0.507  1.0
  Hf  Hf11  1  0.574  0.250  0.007  1.0
  S  S12  1  0.836  0.535  0.587  1.0
  S  S13  1  0.664  0.965  0.087  1.0
  S  S14  1  0.164  0.035  0.413  1.0
  S  S15  1  0.336  0.465  0.913  1.0
  S  S16  1  0.164  0.465  0.413  1.0
  S  S17  1  0.336  0.035  0.913  1.0
  S  S18  1  0.836  0.965  0.587  1.0
  S  S19  1  0.664  0.535  0.087  1.0
  S  S20  1  0.842  0.750  0.317  1.0
  S  S21  1  0.658  0.750  0.817  1.0
  S  S22  1  0.158  0.250  0.683  1.0
  S  S23  1  0.342  0.250  0.183  1.0
  S  S24  1  0.444  0.750  0.495  1.0
  S  S25  1  0.056  0.750  0.995  1.0
  S  S26  1  0.556  0.250  0.505  1.0
  S  S27  1  0.944  0.250  0.005  1.0
  S  S28  1  0.181  0.750  0.706  1.0
  S  S29  1  0.319  0.750  0.206  1.0
  S  S30  1  0.819  0.250  0.294  1.0
  S  S31  1  0.681  0.250  0.794  1.0
[/CIF]
.