The crystal structure described by Yb4FeS7 crystallizes in the monoclinic Cm space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(4), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms to form distorted YbS7 square pyramids that share corners with two equivalent Yb(3)S6 octahedra, corners with four equivalent Fe(1)S6 octahedra, corners with two equivalent Yb(2)S7 pentagonal bipyramids, corners with two equivalent S(3)Yb4S trigonal bipyramids,  an edgeedge with one Fe(1)S6 octahedra, edges with three equivalent Yb(3)S6 octahedra, and faces with two equivalent Yb(1)S7 square pyramids. The corner-sharing octahedral tilt angles range from 15-51°. In the second Yb site, Yb(2) is bonded to one S(7), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms to form distorted YbS7 pentagonal bipyramids that share corners with four equivalent Yb(3)S6 octahedra, corners with two equivalent Yb(1)S7 square pyramids,  an edgeedge with one Yb(3)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent Yb(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 27-62°. In the third Yb site, Yb(3) is bonded to one S(5), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form distorted YbS6 octahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with four equivalent Yb(2)S7 pentagonal bipyramids, corners with two equivalent Yb(1)S7 square pyramids, edges with two equivalent Yb(3)S6 octahedra,  an edgeedge with one Yb(2)S7 pentagonal bipyramid, and edges with three equivalent Yb(1)S7 square pyramids. The corner-sharing octahedral tilt angles are 59°. In the fourth Yb site, Yb(4) is bonded in a 6-coordinate geometry to one S(2), one S(6), two equivalent S(1), and two equivalent S(7) atoms. Fe(1) is bonded to one S(1), one S(5), two equivalent S(2), and two equivalent S(7) atoms to form FeS6 octahedra that share  a cornercorner with one Yb(3)S6 octahedra, corners with four equivalent Yb(1)S7 square pyramids, corners with two equivalent S(3)Yb4S trigonal bipyramids, edges with two equivalent Fe(1)S6 octahedra, edges with two equivalent Yb(2)S7 pentagonal bipyramids, and  an edgeedge with one Yb(1)S7 square pyramid. The corner-sharing octahedral tilt angles are 59°. There are seven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(2), two equivalent Yb(4), and one Fe(1) atom to form distorted SYb4Fe trigonal bipyramids that share corners with two equivalent S(7)Yb3Fe2 square pyramids, corners with four equivalent S(6)Yb4 tetrahedra, corners with two equivalent S(4)Yb5 trigonal bipyramids, edges with three equivalent S(7)Yb3Fe2 square pyramids,  an edgeedge with one S(6)Yb4 tetrahedra,  an edgeedge with one S(4)Yb5 trigonal bipyramid, and edges with two equivalent S(1)Yb4Fe trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Yb(4), two equivalent Yb(1), two equivalent Fe(1), and one S(3) atom. In the third S site, S(3) is bonded to two equivalent Yb(1), two equivalent Yb(3), and one S(2) atom to form distorted SYb4S trigonal bipyramids that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Yb(1)S7 square pyramids, corners with two equivalent S(6)Yb4 tetrahedra, corners with four equivalent S(4)Yb5 trigonal bipyramids,  an edgeedge with one S(4)Yb5 trigonal bipyramid, and edges with two equivalent S(3)Yb4S trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the fourth S site, S(4) is bonded to one Yb(1), two equivalent Yb(2), and two equivalent Yb(3) atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent S(7)Yb3Fe2 square pyramids, corners with four equivalent S(6)Yb4 tetrahedra, corners with two equivalent S(1)Yb4Fe trigonal bipyramids, corners with four equivalent S(3)Yb4S trigonal bipyramids,  an edgeedge with one S(6)Yb4 tetrahedra,  an edgeedge with one S(1)Yb4Fe trigonal bipyramid,  an edgeedge with one S(3)Yb4S trigonal bipyramid, and edges with two equivalent S(4)Yb5 trigonal bipyramids. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Yb(3), two equivalent Yb(1), and one Fe(1) atom. In the sixth S site, S(6) is bonded to one Yb(3), one Yb(4), and two equivalent Yb(2) atoms to form SYb4 tetrahedra that share corners with two equivalent S(6)Yb4 tetrahedra, corners with two equivalent S(3)Yb4S trigonal bipyramids, corners with four equivalent S(1)Yb4Fe trigonal bipyramids, corners with four equivalent S(4)Yb5 trigonal bipyramids, edges with two equivalent S(7)Yb3Fe2 square pyramids,  an edgeedge with one S(1)Yb4Fe trigonal bipyramid, and  an edgeedge with one S(4)Yb5 trigonal bipyramid. In the seventh S site, S(7) is bonded to one Yb(2), two equivalent Yb(4), and two equivalent Fe(1) atoms to form distorted SYb3Fe2 square pyramids that share corners with two equivalent S(1)Yb4Fe trigonal bipyramids, corners with two equivalent S(4)Yb5 trigonal bipyramids, edges with two equivalent S(7)Yb3Fe2 square pyramids, edges with two equivalent S(6)Yb4 tetrahedra, and edges with three equivalent S(1)Yb4Fe trigonal bipyramids. is represented by the CIF file [CIF]
data_Yb4FeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.884
_cell_length_b   6.884
_cell_length_c   10.715
_cell_angle_alpha   73.929
_cell_angle_beta   73.929
_cell_angle_gamma   32.255
_symmetry_Int_Tables_number   1
_cell_volume   259.493
_cell_formula_units_Z   1
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
  Yb  Yb0  1  0.687  0.687  0.183  1.0
  Yb  Yb1  1  0.306  0.306  0.771  1.0
  Yb  Yb2  1  0.018  0.018  0.997  1.0
  Yb  Yb3  1  0.094  0.094  0.553  1.0
  Fe  Fe4  1  0.890  0.890  0.428  1.0
  S  S5  1  0.736  0.736  0.594  1.0
  S  S6  1  0.313  0.313  0.338  1.0
  S  S7  1  0.351  0.351  0.135  1.0
  S  S8  1  0.670  0.670  0.942  1.0
  S  S9  1  0.034  0.034  0.257  1.0
  S  S10  1  0.951  0.951  0.787  1.0
  S  S11  1  0.450  0.450  0.515  1.0
[/CIF]
.
The crystal structure described by Yb4FeS7 crystallizes in the monoclinic Cm space group. There are four inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(4), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms to form distorted YbS7 square pyramids that share corners with two equivalent Yb(3)S6 octahedra, corners with four equivalent Fe(1)S6 octahedra, corners with two equivalent Yb(2)S7 pentagonal bipyramids, corners with two equivalent S(3)Yb4S trigonal bipyramids,  an edgeedge with one Fe(1)S6 octahedra, edges with three equivalent Yb(3)S6 octahedra, and faces with two equivalent Yb(1)S7 square pyramids. The corner-sharing octahedral tilt angles range from 15-51°. In the second Yb site, Yb(2) is bonded to one S(7), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms to form distorted YbS7 pentagonal bipyramids that share corners with four equivalent Yb(3)S6 octahedra, corners with two equivalent Yb(1)S7 square pyramids,  an edgeedge with one Yb(3)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and faces with two equivalent Yb(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 27-62°. In the third Yb site, Yb(3) is bonded to one S(5), one S(6), two equivalent S(3), and two equivalent S(4) atoms to form distorted YbS6 octahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with four equivalent Yb(2)S7 pentagonal bipyramids, corners with two equivalent Yb(1)S7 square pyramids, edges with two equivalent Yb(3)S6 octahedra,  an edgeedge with one Yb(2)S7 pentagonal bipyramid, and edges with three equivalent Yb(1)S7 square pyramids. The corner-sharing octahedral tilt angles are 59°. In the fourth Yb site, Yb(4) is bonded in a 6-coordinate geometry to one S(2), one S(6), two equivalent S(1), and two equivalent S(7) atoms. Fe(1) is bonded to one S(1), one S(5), two equivalent S(2), and two equivalent S(7) atoms to form FeS6 octahedra that share  a cornercorner with one Yb(3)S6 octahedra, corners with four equivalent Yb(1)S7 square pyramids, corners with two equivalent S(3)Yb4S trigonal bipyramids, edges with two equivalent Fe(1)S6 octahedra, edges with two equivalent Yb(2)S7 pentagonal bipyramids, and  an edgeedge with one Yb(1)S7 square pyramid. The corner-sharing octahedral tilt angles are 59°. There are seven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Yb(2), two equivalent Yb(4), and one Fe(1) atom to form distorted SYb4Fe trigonal bipyramids that share corners with two equivalent S(7)Yb3Fe2 square pyramids, corners with four equivalent S(6)Yb4 tetrahedra, corners with two equivalent S(4)Yb5 trigonal bipyramids, edges with three equivalent S(7)Yb3Fe2 square pyramids,  an edgeedge with one S(6)Yb4 tetrahedra,  an edgeedge with one S(4)Yb5 trigonal bipyramid, and edges with two equivalent S(1)Yb4Fe trigonal bipyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Yb(4), two equivalent Yb(1), two equivalent Fe(1), and one S(3) atom. In the third S site, S(3) is bonded to two equivalent Yb(1), two equivalent Yb(3), and one S(2) atom to form distorted SYb4S trigonal bipyramids that share corners with two equivalent Fe(1)S6 octahedra, corners with two equivalent Yb(1)S7 square pyramids, corners with two equivalent S(6)Yb4 tetrahedra, corners with four equivalent S(4)Yb5 trigonal bipyramids,  an edgeedge with one S(4)Yb5 trigonal bipyramid, and edges with two equivalent S(3)Yb4S trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the fourth S site, S(4) is bonded to one Yb(1), two equivalent Yb(2), and two equivalent Yb(3) atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent S(7)Yb3Fe2 square pyramids, corners with four equivalent S(6)Yb4 tetrahedra, corners with two equivalent S(1)Yb4Fe trigonal bipyramids, corners with four equivalent S(3)Yb4S trigonal bipyramids,  an edgeedge with one S(6)Yb4 tetrahedra,  an edgeedge with one S(1)Yb4Fe trigonal bipyramid,  an edgeedge with one S(3)Yb4S trigonal bipyramid, and edges with two equivalent S(4)Yb5 trigonal bipyramids. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Yb(3), two equivalent Yb(1), and one Fe(1) atom. In the sixth S site, S(6) is bonded to one Yb(3), one Yb(4), and two equivalent Yb(2) atoms to form SYb4 tetrahedra that share corners with two equivalent S(6)Yb4 tetrahedra, corners with two equivalent S(3)Yb4S trigonal bipyramids, corners with four equivalent S(1)Yb4Fe trigonal bipyramids, corners with four equivalent S(4)Yb5 trigonal bipyramids, edges with two equivalent S(7)Yb3Fe2 square pyramids,  an edgeedge with one S(1)Yb4Fe trigonal bipyramid, and  an edgeedge with one S(4)Yb5 trigonal bipyramid. In the seventh S site, S(7) is bonded to one Yb(2), two equivalent Yb(4), and two equivalent Fe(1) atoms to form distorted SYb3Fe2 square pyramids that share corners with two equivalent S(1)Yb4Fe trigonal bipyramids, corners with two equivalent S(4)Yb5 trigonal bipyramids, edges with two equivalent S(7)Yb3Fe2 square pyramids, edges with two equivalent S(6)Yb4 tetrahedra, and edges with three equivalent S(1)Yb4Fe trigonal bipyramids. is represented by the CIF file [CIF]
data_Yb4FeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.884
_cell_length_b   6.884
_cell_length_c   10.715
_cell_angle_alpha   73.929
_cell_angle_beta   73.929
_cell_angle_gamma   32.255
_symmetry_Int_Tables_number   1
_cell_volume   259.493
_cell_formula_units_Z   1
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
  Yb  Yb0  1  0.687  0.687  0.183  1.0
  Yb  Yb1  1  0.306  0.306  0.771  1.0
  Yb  Yb2  1  0.018  0.018  0.997  1.0
  Yb  Yb3  1  0.094  0.094  0.553  1.0
  Fe  Fe4  1  0.890  0.890  0.428  1.0
  S  S5  1  0.736  0.736  0.594  1.0
  S  S6  1  0.313  0.313  0.338  1.0
  S  S7  1  0.351  0.351  0.135  1.0
  S  S8  1  0.670  0.670  0.942  1.0
  S  S9  1  0.034  0.034  0.257  1.0
  S  S10  1  0.951  0.951  0.787  1.0
  S  S11  1  0.450  0.450  0.515  1.0
[/CIF]
.