The crystal structure described by Ba5Fe4S11 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Fe(1), one S(3), one S(5), one S(7), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(7), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Ba(1), one S(5), one S(7), and two equivalent S(2) atoms to form FeBaS4 tetrahedra that share  a cornercorner with one S(5)Ba3Fe2 trigonal bipyramid, corners with two equivalent S(2)Ba4Fe trigonal bipyramids, and  an edgeedge with one Fe(3)S4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form corner-sharing FeS4 tetrahedra. In the third Fe site, Fe(3) is bonded to one S(5), one S(7), and two equivalent S(6) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra and  an edgeedge with one Fe(1)BaS4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Fe(2) atom. In the second S site, S(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Fe(1) atom to form distorted SBa4Fe trigonal bipyramids that share  a cornercorner with one Fe(1)BaS4 tetrahedra, corners with two equivalent S(5)Ba3Fe2 trigonal bipyramids, corners with two equivalent S(2)Ba4Fe trigonal bipyramids,  an edgeedge with one S(5)Ba3Fe2 trigonal bipyramid, and  an edgeedge with one S(2)Ba4Fe trigonal bipyramid. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), and two equivalent Fe(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Fe(2) atom. In the fifth S site, S(5) is bonded to one Ba(1), two equivalent Ba(2), one Fe(1), and one Fe(3) atom to form distorted SBa3Fe2 trigonal bipyramids that share  a cornercorner with one Fe(1)BaS4 tetrahedra, corners with four equivalent S(2)Ba4Fe trigonal bipyramids, and edges with two equivalent S(2)Ba4Fe trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(3), one Fe(2), and one Fe(3) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Fe(1), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Ba5Fe4S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.305
_cell_length_b   8.797
_cell_length_c   15.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1025.952
_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  0.025  0.252  0.500  1.0
  Ba  Ba1  1  0.021  0.370  0.803  1.0
  Ba  Ba2  1  0.979  0.870  0.697  1.0
  Ba  Ba3  1  0.021  0.370  0.197  1.0
  Ba  Ba4  1  0.531  0.490  0.673  1.0
  Ba  Ba5  1  0.975  0.752  0.000  1.0
  Ba  Ba6  1  0.531  0.490  0.327  1.0
  Ba  Ba7  1  0.979  0.870  0.303  1.0
  Ba  Ba8  1  0.469  0.990  0.173  1.0
  Ba  Ba9  1  0.469  0.990  0.827  1.0
  Fe  Fe10  1  0.054  0.637  0.500  1.0
  Fe  Fe11  1  0.946  0.137  0.000  1.0
  Fe  Fe12  1  0.482  0.596  0.112  1.0
  Fe  Fe13  1  0.518  0.096  0.388  1.0
  Fe  Fe14  1  0.518  0.096  0.612  1.0
  Fe  Fe15  1  0.623  0.303  0.000  1.0
  Fe  Fe16  1  0.377  0.803  0.500  1.0
  Fe  Fe17  1  0.482  0.596  0.888  1.0
  S  S18  1  0.743  0.167  0.696  1.0
  S  S19  1  0.059  0.042  0.118  1.0
  S  S20  1  0.582  0.240  0.500  1.0
  S  S21  1  0.743  0.167  0.304  1.0
  S  S22  1  0.742  0.677  0.171  1.0
  S  S23  1  0.257  0.667  0.804  1.0
  S  S24  1  0.090  0.892  0.500  1.0
  S  S25  1  0.468  0.341  0.118  1.0
  S  S26  1  0.655  0.057  0.000  1.0
  S  S27  1  0.532  0.841  0.618  1.0
  S  S28  1  0.941  0.542  0.382  1.0
  S  S29  1  0.258  0.177  0.329  1.0
  S  S30  1  0.258  0.177  0.671  1.0
  S  S31  1  0.345  0.557  0.500  1.0
  S  S32  1  0.910  0.392  0.000  1.0
  S  S33  1  0.257  0.667  0.196  1.0
  S  S34  1  0.742  0.677  0.829  1.0
  S  S35  1  0.941  0.542  0.618  1.0
  S  S36  1  0.059  0.042  0.882  1.0
  S  S37  1  0.532  0.841  0.382  1.0
  S  S38  1  0.418  0.740  0.000  1.0
  S  S39  1  0.468  0.341  0.882  1.0
[/CIF]
.
The crystal structure described by Ba5Fe4S11 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Fe(1), one S(3), one S(5), one S(7), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(7), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Ba(1), one S(5), one S(7), and two equivalent S(2) atoms to form FeBaS4 tetrahedra that share  a cornercorner with one S(5)Ba3Fe2 trigonal bipyramid, corners with two equivalent S(2)Ba4Fe trigonal bipyramids, and  an edgeedge with one Fe(3)S4 tetrahedra. In the second Fe site, Fe(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form corner-sharing FeS4 tetrahedra. In the third Fe site, Fe(3) is bonded to one S(5), one S(7), and two equivalent S(6) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(2)S4 tetrahedra and  an edgeedge with one Fe(1)BaS4 tetrahedra. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Fe(2) atom. In the second S site, S(2) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one Fe(1) atom to form distorted SBa4Fe trigonal bipyramids that share  a cornercorner with one Fe(1)BaS4 tetrahedra, corners with two equivalent S(5)Ba3Fe2 trigonal bipyramids, corners with two equivalent S(2)Ba4Fe trigonal bipyramids,  an edgeedge with one S(5)Ba3Fe2 trigonal bipyramid, and  an edgeedge with one S(2)Ba4Fe trigonal bipyramid. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), and two equivalent Fe(2) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), and one Fe(2) atom. In the fifth S site, S(5) is bonded to one Ba(1), two equivalent Ba(2), one Fe(1), and one Fe(3) atom to form distorted SBa3Fe2 trigonal bipyramids that share  a cornercorner with one Fe(1)BaS4 tetrahedra, corners with four equivalent S(2)Ba4Fe trigonal bipyramids, and edges with two equivalent S(2)Ba4Fe trigonal bipyramids. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(3), one Fe(2), and one Fe(3) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Fe(1), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Ba5Fe4S11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.305
_cell_length_b   8.797
_cell_length_c   15.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1025.952
_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  0.025  0.252  0.500  1.0
  Ba  Ba1  1  0.021  0.370  0.803  1.0
  Ba  Ba2  1  0.979  0.870  0.697  1.0
  Ba  Ba3  1  0.021  0.370  0.197  1.0
  Ba  Ba4  1  0.531  0.490  0.673  1.0
  Ba  Ba5  1  0.975  0.752  0.000  1.0
  Ba  Ba6  1  0.531  0.490  0.327  1.0
  Ba  Ba7  1  0.979  0.870  0.303  1.0
  Ba  Ba8  1  0.469  0.990  0.173  1.0
  Ba  Ba9  1  0.469  0.990  0.827  1.0
  Fe  Fe10  1  0.054  0.637  0.500  1.0
  Fe  Fe11  1  0.946  0.137  0.000  1.0
  Fe  Fe12  1  0.482  0.596  0.112  1.0
  Fe  Fe13  1  0.518  0.096  0.388  1.0
  Fe  Fe14  1  0.518  0.096  0.612  1.0
  Fe  Fe15  1  0.623  0.303  0.000  1.0
  Fe  Fe16  1  0.377  0.803  0.500  1.0
  Fe  Fe17  1  0.482  0.596  0.888  1.0
  S  S18  1  0.743  0.167  0.696  1.0
  S  S19  1  0.059  0.042  0.118  1.0
  S  S20  1  0.582  0.240  0.500  1.0
  S  S21  1  0.743  0.167  0.304  1.0
  S  S22  1  0.742  0.677  0.171  1.0
  S  S23  1  0.257  0.667  0.804  1.0
  S  S24  1  0.090  0.892  0.500  1.0
  S  S25  1  0.468  0.341  0.118  1.0
  S  S26  1  0.655  0.057  0.000  1.0
  S  S27  1  0.532  0.841  0.618  1.0
  S  S28  1  0.941  0.542  0.382  1.0
  S  S29  1  0.258  0.177  0.329  1.0
  S  S30  1  0.258  0.177  0.671  1.0
  S  S31  1  0.345  0.557  0.500  1.0
  S  S32  1  0.910  0.392  0.000  1.0
  S  S33  1  0.257  0.667  0.196  1.0
  S  S34  1  0.742  0.677  0.829  1.0
  S  S35  1  0.941  0.542  0.618  1.0
  S  S36  1  0.059  0.042  0.882  1.0
  S  S37  1  0.532  0.841  0.382  1.0
  S  S38  1  0.418  0.740  0.000  1.0
  S  S39  1  0.468  0.341  0.882  1.0
[/CIF]
.