The material described by FeYb2S4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(1), one S(2), one S(21), one S(23), one S(24), and one S(4) atom to form YbS6 octahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Fe(6)S4 tetrahedra,  an edgeedge with one Yb(11)S6 octahedra,  an edgeedge with one Yb(12)S6 octahedra,  an edgeedge with one Yb(2)S6 octahedra,  an edgeedge with one Yb(5)S6 octahedra, and  an edgeedge with one Yb(9)S6 octahedra. In the second Yb site, Yb(2) is bonded to one S(2), one S(3), one S(4), one S(6), one S(7), and one S(8) atom to form YbS6 octahedra that share  a cornercorner with one Fe(2)S4 tetrahedra,  a cornercorner with one Fe(6)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(3)S6 octahedra, and edges with two equivalent Yb(5)S6 octahedra. In the third Yb site, Yb(3) is bonded to one S(10), one S(11), one S(12), one S(5), one S(6), and one S(8) atom to form YbS6 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra,  an edgeedge with one Yb(10)S6 octahedra,  an edgeedge with one Yb(2)S6 octahedra,  an edgeedge with one Yb(4)S6 octahedra,  an edgeedge with one Yb(5)S6 octahedra, and  an edgeedge with one Yb(6)S6 octahedra. In the fourth Yb site, Yb(4) is bonded to one S(11), one S(14), one S(15), one S(20), one S(5), and one S(9) atom to form YbS6 octahedra that share  a cornercorner with one Fe(3)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Fe(5)S4 tetrahedra,  an edgeedge with one Yb(3)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(10)S6 octahedra, and edges with two equivalent Yb(6)S6 octahedra. In the fifth Yb site, Yb(5) is bonded to one S(1), one S(12), one S(3), one S(4), one S(6), and one S(7) atom to form YbS6 octahedra that share  a cornercorner with one Fe(2)S4 tetrahedra,  a cornercorner with one Fe(6)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(3)S6 octahedra, and edges with two equivalent Yb(2)S6 octahedra. In the sixth Yb site, Yb(6) is bonded to one S(10), one S(11), one S(14), one S(15), one S(17), and one S(9) atom to form YbS6 octahedra that share  a cornercorner with one Fe(3)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Fe(5)S4 tetrahedra,  an edgeedge with one Yb(3)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(10)S6 octahedra, and edges with two equivalent Yb(4)S6 octahedra. In the seventh Yb site, Yb(7) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(4), one S(6), and one S(8) atom. In the eighth Yb site, Yb(8) is bonded to one S(13), one S(14), one S(16), one S(17), one S(19), and one S(20) atom to form YbS6 octahedra that share corners with three equivalent Fe(3)S4 tetrahedra, corners with three equivalent Fe(5)S4 tetrahedra,  an edgeedge with one Yb(10)S6 octahedra,  an edgeedge with one Yb(11)S6 octahedra,  an edgeedge with one Yb(12)S6 octahedra,  an edgeedge with one Yb(4)S6 octahedra,  an edgeedge with one Yb(6)S6 octahedra, and  an edgeedge with one Yb(9)S6 octahedra. In the ninth Yb site, Yb(9) is bonded to one S(13), one S(18), one S(19), one S(21), one S(22), and one S(24) atom to form YbS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra,  a cornercorner with one Fe(5)S4 tetrahedra, corners with two equivalent Fe(3)S4 tetrahedra, corners with two equivalent Fe(6)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(11)S6 octahedra, and edges with two equivalent Yb(12)S6 octahedra. In the tenth Yb site, Yb(10) is bonded to one S(10), one S(15), one S(17), one S(20), one S(5), and one S(9) atom to form YbS6 octahedra that share  a cornercorner with one Fe(3)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Fe(5)S4 tetrahedra,  an edgeedge with one Yb(3)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(4)S6 octahedra, and edges with two equivalent Yb(6)S6 octahedra. In the eleventh Yb site, Yb(11) is bonded to one S(16), one S(18), one S(19), one S(21), one S(22), and one S(23) atom to form YbS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra,  a cornercorner with one Fe(5)S4 tetrahedra, corners with two equivalent Fe(3)S4 tetrahedra, corners with two equivalent Fe(6)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(12)S6 octahedra, and edges with two equivalent Yb(9)S6 octahedra. In the twelfth Yb site, Yb(12) is bonded to one S(13), one S(16), one S(18), one S(22), one S(23), and one S(24) atom to form YbS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra,  a cornercorner with one Fe(5)S4 tetrahedra, corners with two equivalent Fe(3)S4 tetrahedra, corners with two equivalent Fe(6)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(11)S6 octahedra, and edges with two equivalent Yb(9)S6 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(18), one S(2), and one S(4) atom to form distorted FeS4 tetrahedra that share  a cornercorner with one Yb(11)S6 octahedra,  a cornercorner with one Yb(12)S6 octahedra,  a cornercorner with one Yb(9)S6 octahedra, corners with two equivalent Yb(2)S6 octahedra, corners with two equivalent Yb(5)S6 octahedra, and corners with three equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the second Fe site, Fe(2) is bonded to one S(10), one S(11), one S(3), and one S(5) atom to form FeS4 tetrahedra that share  a cornercorner with one Yb(2)S6 octahedra,  a cornercorner with one Yb(5)S6 octahedra, corners with two equivalent Yb(10)S6 octahedra, corners with two equivalent Yb(4)S6 octahedra, corners with two equivalent Yb(6)S6 octahedra, and corners with three equivalent Yb(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the third Fe site, Fe(3) is bonded to one S(13), one S(16), one S(19), and one S(9) atom to form FeS4 tetrahedra that share  a cornercorner with one Yb(10)S6 octahedra,  a cornercorner with one Yb(4)S6 octahedra,  a cornercorner with one Yb(6)S6 octahedra, corners with two equivalent Yb(11)S6 octahedra, corners with two equivalent Yb(12)S6 octahedra, corners with two equivalent Yb(9)S6 octahedra, and corners with three equivalent Yb(8)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one S(11), one S(12), one S(15), one S(3), one S(5), and one S(6) atom. In the fifth Fe site, Fe(5) is bonded to one S(14), one S(17), one S(20), and one S(22) atom to form FeS4 tetrahedra that share  a cornercorner with one Yb(11)S6 octahedra,  a cornercorner with one Yb(12)S6 octahedra,  a cornercorner with one Yb(9)S6 octahedra, corners with two equivalent Yb(10)S6 octahedra, corners with two equivalent Yb(4)S6 octahedra, corners with two equivalent Yb(6)S6 octahedra, and corners with three equivalent Yb(8)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the sixth Fe site, Fe(6) is bonded to one S(21), one S(23), one S(24), and one S(7) atom to form FeS4 tetrahedra that share  a cornercorner with one Yb(2)S6 octahedra,  a cornercorner with one Yb(5)S6 octahedra, corners with two equivalent Yb(11)S6 octahedra, corners with two equivalent Yb(12)S6 octahedra, corners with two equivalent Yb(9)S6 octahedra, and corners with three equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(5), one Yb(7), and one Fe(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(2), one Yb(7), and one Fe(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Yb(2), one Yb(5), one Fe(2), and one Fe(4) atom. In the fourth S site, S(4) is bonded to one Yb(1), one Yb(2), one Yb(5), one Yb(7), and one Fe(1) atom to form corner-sharing SYb4Fe square pyramids. In the fifth S site, S(5) is bonded to one Yb(10), one Yb(3), one Yb(4), one Fe(2), and one Fe(4) atom to form distorted SYb3Fe2 square pyramids that share  an edgeedge with one S(6)Yb4Fe square pyramid and edges with two equivalent S(11)Yb3Fe2 square pyramids. In the sixth S site, S(6) is bonded to one Yb(2), one Yb(3), one Yb(5), one Yb(7), and one Fe(4) atom to form SYb4Fe square pyramids that share corners with two equivalent S(11)Yb3Fe2 square pyramids, corners with three equivalent S(4)Yb4Fe square pyramids, and  an edgeedge with one S(5)Yb3Fe2 square pyramid. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Yb(2), one Yb(5), and one Fe(6) atom. In the eighth S site, S(8) is bonded in a T-shaped geometry to one Yb(2), one Yb(3), and one Yb(7) atom. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(4), one Yb(6), and one Fe(3) atom. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(3), one Yb(6), and one Fe(2) atom. In the eleventh S site, S(11) is bonded to one Yb(3), one Yb(4), one Yb(6), one Fe(2), and one Fe(4) atom to form distorted SYb3Fe2 square pyramids that share corners with two equivalent S(6)Yb4Fe square pyramids and edges with two equivalent S(5)Yb3Fe2 square pyramids. In the twelfth S site, S(12) is bonded in a square co-planar geometry to one Yb(3), one Yb(5), one Yb(7), and one Fe(4) atom. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one Yb(12), one Yb(8), one Yb(9), and one Fe(3) atom. In the fourteenth S site, S(14) is bonded in a rectangular see-saw-like geometry to one Yb(4), one Yb(6), one Yb(8), and one Fe(5) atom. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(4), one Yb(6), and one Fe(4) atom. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one Yb(11), one Yb(12), one Yb(8), and one Fe(3) atom. In the seventeenth S site, S(17) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(6), one Yb(8), and one Fe(5) atom. In the eighteenth S site, S(18) is bonded in a rectangular see-saw-like geometry to one Yb(11), one Yb(12), one Yb(9), and one Fe(1) atom. In the nineteenth S site, S(19) is bonded in a rectangular see-saw-like geometry to one Yb(11), one Yb(8), one Yb(9), and one Fe(3) atom. In the twentieth S site, S(20) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(4), one Yb(8), and one Fe(5) atom. In the twenty-first S site, S(21) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(11), one Yb(9), and one Fe(6) atom. In the twenty-second S site, S(22) is bonded in a rectangular see-saw-like geometry to one Yb(11), one Yb(12), one Yb(9), and one Fe(5) atom. In the twenty-third S site, S(23) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(11), one Yb(12), and one Fe(6) atom. In the twenty-fourth S site, S(24) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(12), one Yb(9), and one Fe(6) atom. is represented by the CIF card [CIF]
data_Yb2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.673
_cell_length_b   7.745
_cell_length_c   19.125
_cell_angle_alpha   89.026
_cell_angle_beta   89.523
_cell_angle_gamma   60.964
_symmetry_Int_Tables_number   1
_cell_volume   993.518
_cell_formula_units_Z   6
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  0.005  0.503  0.997  1.0
  Yb  Yb1  1  0.663  0.668  0.836  1.0
  Yb  Yb2  1  0.333  0.828  0.666  1.0
  Yb  Yb3  1  0.502  0.495  0.502  1.0
  Yb  Yb4  1  0.171  0.157  0.831  1.0
  Yb  Yb5  1  0.001  0.998  0.497  1.0
  Yb  Yb6  1  0.663  0.176  0.817  1.0
  Yb  Yb7  1  0.666  0.167  0.333  1.0
  Yb  Yb8  1  0.834  0.831  0.168  1.0
  Yb  Yb9  1  0.501  0.997  0.497  1.0
  Yb  Yb10  1  0.331  0.334  0.168  1.0
  Yb  Yb11  1  0.835  0.335  0.168  1.0
  Fe  Fe12  1  0.665  0.163  0.970  1.0
  Fe  Fe13  1  0.009  0.478  0.624  1.0
  Fe  Fe14  1  0.334  0.831  0.292  1.0
  Fe  Fe15  1  0.811  0.891  0.671  1.0
  Fe  Fe16  1  0.000  0.501  0.375  1.0
  Fe  Fe17  1  0.333  0.835  0.042  1.0
  S  S18  1  0.363  0.314  0.918  1.0
  S  S19  1  0.816  0.868  0.921  1.0
  S  S20  1  0.991  0.519  0.738  1.0
  S  S21  1  0.833  0.320  0.917  1.0
  S  S22  1  0.688  0.666  0.590  1.0
  S  S23  1  0.516  0.985  0.743  1.0
  S  S24  1  0.329  0.834  0.929  1.0
  S  S25  1  0.486  0.520  0.752  1.0
  S  S26  1  0.337  0.827  0.410  1.0
  S  S27  1  0.162  0.175  0.584  1.0
  S  S28  1  0.145  0.668  0.587  1.0
  S  S29  1  0.995  0.974  0.742  1.0
  S  S30  1  0.018  0.991  0.252  1.0
  S  S31  1  0.837  0.343  0.416  1.0
  S  S32  1  0.681  0.139  0.589  1.0
  S  S33  1  0.491  0.519  0.252  1.0
  S  S34  1  0.842  0.814  0.414  1.0
  S  S35  1  0.666  0.168  0.084  1.0
  S  S36  1  0.492  0.992  0.252  1.0
  S  S37  1  0.318  0.343  0.416  1.0
  S  S38  1  0.175  0.675  0.082  1.0
  S  S39  1  0.000  0.499  0.257  1.0
  S  S40  1  0.177  0.148  0.080  1.0
  S  S41  1  0.649  0.676  0.080  1.0
[/CIF]
.
The material described by FeYb2S4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(1), one S(2), one S(21), one S(23), one S(24), and one S(4) atom to form YbS6 octahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Fe(6)S4 tetrahedra,  an edgeedge with one Yb(11)S6 octahedra,  an edgeedge with one Yb(12)S6 octahedra,  an edgeedge with one Yb(2)S6 octahedra,  an edgeedge with one Yb(5)S6 octahedra, and  an edgeedge with one Yb(9)S6 octahedra. In the second Yb site, Yb(2) is bonded to one S(2), one S(3), one S(4), one S(6), one S(7), and one S(8) atom to form YbS6 octahedra that share  a cornercorner with one Fe(2)S4 tetrahedra,  a cornercorner with one Fe(6)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(3)S6 octahedra, and edges with two equivalent Yb(5)S6 octahedra. In the third Yb site, Yb(3) is bonded to one S(10), one S(11), one S(12), one S(5), one S(6), and one S(8) atom to form YbS6 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra,  an edgeedge with one Yb(10)S6 octahedra,  an edgeedge with one Yb(2)S6 octahedra,  an edgeedge with one Yb(4)S6 octahedra,  an edgeedge with one Yb(5)S6 octahedra, and  an edgeedge with one Yb(6)S6 octahedra. In the fourth Yb site, Yb(4) is bonded to one S(11), one S(14), one S(15), one S(20), one S(5), and one S(9) atom to form YbS6 octahedra that share  a cornercorner with one Fe(3)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Fe(5)S4 tetrahedra,  an edgeedge with one Yb(3)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(10)S6 octahedra, and edges with two equivalent Yb(6)S6 octahedra. In the fifth Yb site, Yb(5) is bonded to one S(1), one S(12), one S(3), one S(4), one S(6), and one S(7) atom to form YbS6 octahedra that share  a cornercorner with one Fe(2)S4 tetrahedra,  a cornercorner with one Fe(6)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(3)S6 octahedra, and edges with two equivalent Yb(2)S6 octahedra. In the sixth Yb site, Yb(6) is bonded to one S(10), one S(11), one S(14), one S(15), one S(17), and one S(9) atom to form YbS6 octahedra that share  a cornercorner with one Fe(3)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Fe(5)S4 tetrahedra,  an edgeedge with one Yb(3)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(10)S6 octahedra, and edges with two equivalent Yb(4)S6 octahedra. In the seventh Yb site, Yb(7) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(4), one S(6), and one S(8) atom. In the eighth Yb site, Yb(8) is bonded to one S(13), one S(14), one S(16), one S(17), one S(19), and one S(20) atom to form YbS6 octahedra that share corners with three equivalent Fe(3)S4 tetrahedra, corners with three equivalent Fe(5)S4 tetrahedra,  an edgeedge with one Yb(10)S6 octahedra,  an edgeedge with one Yb(11)S6 octahedra,  an edgeedge with one Yb(12)S6 octahedra,  an edgeedge with one Yb(4)S6 octahedra,  an edgeedge with one Yb(6)S6 octahedra, and  an edgeedge with one Yb(9)S6 octahedra. In the ninth Yb site, Yb(9) is bonded to one S(13), one S(18), one S(19), one S(21), one S(22), and one S(24) atom to form YbS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra,  a cornercorner with one Fe(5)S4 tetrahedra, corners with two equivalent Fe(3)S4 tetrahedra, corners with two equivalent Fe(6)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(11)S6 octahedra, and edges with two equivalent Yb(12)S6 octahedra. In the tenth Yb site, Yb(10) is bonded to one S(10), one S(15), one S(17), one S(20), one S(5), and one S(9) atom to form YbS6 octahedra that share  a cornercorner with one Fe(3)S4 tetrahedra, corners with two equivalent Fe(2)S4 tetrahedra, corners with two equivalent Fe(5)S4 tetrahedra,  an edgeedge with one Yb(3)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(4)S6 octahedra, and edges with two equivalent Yb(6)S6 octahedra. In the eleventh Yb site, Yb(11) is bonded to one S(16), one S(18), one S(19), one S(21), one S(22), and one S(23) atom to form YbS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra,  a cornercorner with one Fe(5)S4 tetrahedra, corners with two equivalent Fe(3)S4 tetrahedra, corners with two equivalent Fe(6)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(12)S6 octahedra, and edges with two equivalent Yb(9)S6 octahedra. In the twelfth Yb site, Yb(12) is bonded to one S(13), one S(16), one S(18), one S(22), one S(23), and one S(24) atom to form YbS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra,  a cornercorner with one Fe(5)S4 tetrahedra, corners with two equivalent Fe(3)S4 tetrahedra, corners with two equivalent Fe(6)S4 tetrahedra,  an edgeedge with one Yb(1)S6 octahedra,  an edgeedge with one Yb(8)S6 octahedra, edges with two equivalent Yb(11)S6 octahedra, and edges with two equivalent Yb(9)S6 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(18), one S(2), and one S(4) atom to form distorted FeS4 tetrahedra that share  a cornercorner with one Yb(11)S6 octahedra,  a cornercorner with one Yb(12)S6 octahedra,  a cornercorner with one Yb(9)S6 octahedra, corners with two equivalent Yb(2)S6 octahedra, corners with two equivalent Yb(5)S6 octahedra, and corners with three equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the second Fe site, Fe(2) is bonded to one S(10), one S(11), one S(3), and one S(5) atom to form FeS4 tetrahedra that share  a cornercorner with one Yb(2)S6 octahedra,  a cornercorner with one Yb(5)S6 octahedra, corners with two equivalent Yb(10)S6 octahedra, corners with two equivalent Yb(4)S6 octahedra, corners with two equivalent Yb(6)S6 octahedra, and corners with three equivalent Yb(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the third Fe site, Fe(3) is bonded to one S(13), one S(16), one S(19), and one S(9) atom to form FeS4 tetrahedra that share  a cornercorner with one Yb(10)S6 octahedra,  a cornercorner with one Yb(4)S6 octahedra,  a cornercorner with one Yb(6)S6 octahedra, corners with two equivalent Yb(11)S6 octahedra, corners with two equivalent Yb(12)S6 octahedra, corners with two equivalent Yb(9)S6 octahedra, and corners with three equivalent Yb(8)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one S(11), one S(12), one S(15), one S(3), one S(5), and one S(6) atom. In the fifth Fe site, Fe(5) is bonded to one S(14), one S(17), one S(20), and one S(22) atom to form FeS4 tetrahedra that share  a cornercorner with one Yb(11)S6 octahedra,  a cornercorner with one Yb(12)S6 octahedra,  a cornercorner with one Yb(9)S6 octahedra, corners with two equivalent Yb(10)S6 octahedra, corners with two equivalent Yb(4)S6 octahedra, corners with two equivalent Yb(6)S6 octahedra, and corners with three equivalent Yb(8)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the sixth Fe site, Fe(6) is bonded to one S(21), one S(23), one S(24), and one S(7) atom to form FeS4 tetrahedra that share  a cornercorner with one Yb(2)S6 octahedra,  a cornercorner with one Yb(5)S6 octahedra, corners with two equivalent Yb(11)S6 octahedra, corners with two equivalent Yb(12)S6 octahedra, corners with two equivalent Yb(9)S6 octahedra, and corners with three equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(5), one Yb(7), and one Fe(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(2), one Yb(7), and one Fe(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Yb(2), one Yb(5), one Fe(2), and one Fe(4) atom. In the fourth S site, S(4) is bonded to one Yb(1), one Yb(2), one Yb(5), one Yb(7), and one Fe(1) atom to form corner-sharing SYb4Fe square pyramids. In the fifth S site, S(5) is bonded to one Yb(10), one Yb(3), one Yb(4), one Fe(2), and one Fe(4) atom to form distorted SYb3Fe2 square pyramids that share  an edgeedge with one S(6)Yb4Fe square pyramid and edges with two equivalent S(11)Yb3Fe2 square pyramids. In the sixth S site, S(6) is bonded to one Yb(2), one Yb(3), one Yb(5), one Yb(7), and one Fe(4) atom to form SYb4Fe square pyramids that share corners with two equivalent S(11)Yb3Fe2 square pyramids, corners with three equivalent S(4)Yb4Fe square pyramids, and  an edgeedge with one S(5)Yb3Fe2 square pyramid. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Yb(2), one Yb(5), and one Fe(6) atom. In the eighth S site, S(8) is bonded in a T-shaped geometry to one Yb(2), one Yb(3), and one Yb(7) atom. In the ninth S site, S(9) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(4), one Yb(6), and one Fe(3) atom. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(3), one Yb(6), and one Fe(2) atom. In the eleventh S site, S(11) is bonded to one Yb(3), one Yb(4), one Yb(6), one Fe(2), and one Fe(4) atom to form distorted SYb3Fe2 square pyramids that share corners with two equivalent S(6)Yb4Fe square pyramids and edges with two equivalent S(5)Yb3Fe2 square pyramids. In the twelfth S site, S(12) is bonded in a square co-planar geometry to one Yb(3), one Yb(5), one Yb(7), and one Fe(4) atom. In the thirteenth S site, S(13) is bonded in a rectangular see-saw-like geometry to one Yb(12), one Yb(8), one Yb(9), and one Fe(3) atom. In the fourteenth S site, S(14) is bonded in a rectangular see-saw-like geometry to one Yb(4), one Yb(6), one Yb(8), and one Fe(5) atom. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(4), one Yb(6), and one Fe(4) atom. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one Yb(11), one Yb(12), one Yb(8), and one Fe(3) atom. In the seventeenth S site, S(17) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(6), one Yb(8), and one Fe(5) atom. In the eighteenth S site, S(18) is bonded in a rectangular see-saw-like geometry to one Yb(11), one Yb(12), one Yb(9), and one Fe(1) atom. In the nineteenth S site, S(19) is bonded in a rectangular see-saw-like geometry to one Yb(11), one Yb(8), one Yb(9), and one Fe(3) atom. In the twentieth S site, S(20) is bonded in a rectangular see-saw-like geometry to one Yb(10), one Yb(4), one Yb(8), and one Fe(5) atom. In the twenty-first S site, S(21) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(11), one Yb(9), and one Fe(6) atom. In the twenty-second S site, S(22) is bonded in a rectangular see-saw-like geometry to one Yb(11), one Yb(12), one Yb(9), and one Fe(5) atom. In the twenty-third S site, S(23) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(11), one Yb(12), and one Fe(6) atom. In the twenty-fourth S site, S(24) is bonded in a rectangular see-saw-like geometry to one Yb(1), one Yb(12), one Yb(9), and one Fe(6) atom. is represented by the CIF card [CIF]
data_Yb2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.673
_cell_length_b   7.745
_cell_length_c   19.125
_cell_angle_alpha   89.026
_cell_angle_beta   89.523
_cell_angle_gamma   60.964
_symmetry_Int_Tables_number   1
_cell_volume   993.518
_cell_formula_units_Z   6
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  0.005  0.503  0.997  1.0
  Yb  Yb1  1  0.663  0.668  0.836  1.0
  Yb  Yb2  1  0.333  0.828  0.666  1.0
  Yb  Yb3  1  0.502  0.495  0.502  1.0
  Yb  Yb4  1  0.171  0.157  0.831  1.0
  Yb  Yb5  1  0.001  0.998  0.497  1.0
  Yb  Yb6  1  0.663  0.176  0.817  1.0
  Yb  Yb7  1  0.666  0.167  0.333  1.0
  Yb  Yb8  1  0.834  0.831  0.168  1.0
  Yb  Yb9  1  0.501  0.997  0.497  1.0
  Yb  Yb10  1  0.331  0.334  0.168  1.0
  Yb  Yb11  1  0.835  0.335  0.168  1.0
  Fe  Fe12  1  0.665  0.163  0.970  1.0
  Fe  Fe13  1  0.009  0.478  0.624  1.0
  Fe  Fe14  1  0.334  0.831  0.292  1.0
  Fe  Fe15  1  0.811  0.891  0.671  1.0
  Fe  Fe16  1  0.000  0.501  0.375  1.0
  Fe  Fe17  1  0.333  0.835  0.042  1.0
  S  S18  1  0.363  0.314  0.918  1.0
  S  S19  1  0.816  0.868  0.921  1.0
  S  S20  1  0.991  0.519  0.738  1.0
  S  S21  1  0.833  0.320  0.917  1.0
  S  S22  1  0.688  0.666  0.590  1.0
  S  S23  1  0.516  0.985  0.743  1.0
  S  S24  1  0.329  0.834  0.929  1.0
  S  S25  1  0.486  0.520  0.752  1.0
  S  S26  1  0.337  0.827  0.410  1.0
  S  S27  1  0.162  0.175  0.584  1.0
  S  S28  1  0.145  0.668  0.587  1.0
  S  S29  1  0.995  0.974  0.742  1.0
  S  S30  1  0.018  0.991  0.252  1.0
  S  S31  1  0.837  0.343  0.416  1.0
  S  S32  1  0.681  0.139  0.589  1.0
  S  S33  1  0.491  0.519  0.252  1.0
  S  S34  1  0.842  0.814  0.414  1.0
  S  S35  1  0.666  0.168  0.084  1.0
  S  S36  1  0.492  0.992  0.252  1.0
  S  S37  1  0.318  0.343  0.416  1.0
  S  S38  1  0.175  0.675  0.082  1.0
  S  S39  1  0.000  0.499  0.257  1.0
  S  S40  1  0.177  0.148  0.080  1.0
  S  S41  1  0.649  0.676  0.080  1.0
[/CIF]
.