The material structure described by Ba3FeS5 crystallizes in the hexagonal P-6 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(4), two equivalent S(6), and two equivalent S(8) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(3), one S(6), one S(7), one S(9), and three equivalent S(5) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one S(10), one S(2), one S(4), one S(5), one S(8), one S(9), and three equivalent S(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent S(3) and three equivalent S(5) atoms to form face-sharing FeS6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent S(4) and three equivalent S(6) atoms to form face-sharing FeS6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent S(5) and three equivalent S(6) atoms to form face-sharing FeS6 octahedra. There are ten inequivalent S sites. In the first S site, S(5) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(4), three equivalent Ba(3), one Fe(1), and one Fe(3) atom. In the second S site, S(6) is bonded in a 7-coordinate geometry to one Ba(2), one Ba(3), three equivalent Ba(4), one Fe(2), and one Fe(3) atom. In the third S site, S(7) is bonded to three equivalent Ba(1), three equivalent Ba(3), and one S(7) atom to form distorted SBa6S pentagonal bipyramids that share corners with three equivalent S(1)Ba6S pentagonal bipyramids, corners with three equivalent S(10)Ba6S pentagonal bipyramids, edges with three equivalent S(1)Ba6S pentagonal bipyramids,  a faceface with one S(9)Ba6 octahedra, and  a faceface with one S(7)Ba6S pentagonal bipyramid. In the fourth S site, S(8) is bonded to three equivalent Ba(2), three equivalent Ba(4), and one S(8) atom to form distorted SBa6S pentagonal bipyramids that share corners with three equivalent S(2)Ba6 octahedra, corners with three equivalent S(10)Ba6S pentagonal bipyramids, edges with three equivalent S(2)Ba6 octahedra,  a faceface with one S(9)Ba6 octahedra, and  a faceface with one S(8)Ba6S pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. In the fifth S site, S(9) is bonded to three equivalent Ba(3) and three equivalent Ba(4) atoms to form SBa6 octahedra that share corners with three equivalent S(2)Ba6 octahedra, corners with three equivalent S(1)Ba6S pentagonal bipyramids, edges with three equivalent S(10)Ba6S pentagonal bipyramids,  a faceface with one S(7)Ba6S pentagonal bipyramid, and  a faceface with one S(8)Ba6S pentagonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the sixth S site, S(10) is bonded to three equivalent Ba(3), three equivalent Ba(4), and one S(1) atom to form distorted SBa6S pentagonal bipyramids that share corners with three equivalent S(7)Ba6S pentagonal bipyramids, corners with three equivalent S(8)Ba6S pentagonal bipyramids, edges with three equivalent S(9)Ba6 octahedra,  a faceface with one S(2)Ba6 octahedra, and  a faceface with one S(1)Ba6S pentagonal bipyramid. In the seventh S site, S(1) is bonded to three equivalent Ba(1), three equivalent Ba(3), and one S(10) atom to form distorted SBa6S pentagonal bipyramids that share corners with three equivalent S(9)Ba6 octahedra, corners with three equivalent S(7)Ba6S pentagonal bipyramids, edges with three equivalent S(7)Ba6S pentagonal bipyramids,  a faceface with one S(1)Ba6S pentagonal bipyramid, and  a faceface with one S(10)Ba6S pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the eighth S site, S(2) is bonded to three equivalent Ba(2) and three equivalent Ba(4) atoms to form SBa6 octahedra that share corners with three equivalent S(9)Ba6 octahedra, corners with three equivalent S(8)Ba6S pentagonal bipyramids, edges with three equivalent S(8)Ba6S pentagonal bipyramids,  a faceface with one S(2)Ba6 octahedra, and  a faceface with one S(10)Ba6S pentagonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the ninth S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the tenth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Ba(4), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Ba3FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.375
_cell_length_b   9.375
_cell_length_c   18.242
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1388.605
_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
  Ba  Ba0  1  0.624  0.643  0.000  1.0
  Ba  Ba1  1  0.019  0.376  0.000  1.0
  Ba  Ba2  1  0.357  0.981  0.000  1.0
  Ba  Ba3  1  0.034  0.644  0.500  1.0
  Ba  Ba4  1  0.356  0.390  0.500  1.0
  Ba  Ba5  1  0.610  0.966  0.500  1.0
  Ba  Ba6  1  0.981  0.617  0.834  1.0
  Ba  Ba7  1  0.637  0.019  0.834  1.0
  Ba  Ba8  1  0.383  0.363  0.834  1.0
  Ba  Ba9  1  0.981  0.617  0.166  1.0
  Ba  Ba10  1  0.637  0.019  0.166  1.0
  Ba  Ba11  1  0.383  0.363  0.166  1.0
  Ba  Ba12  1  0.627  0.621  0.334  1.0
  Ba  Ba13  1  0.379  0.007  0.334  1.0
  Ba  Ba14  1  0.993  0.373  0.334  1.0
  Ba  Ba15  1  0.627  0.621  0.666  1.0
  Ba  Ba16  1  0.379  0.007  0.666  1.0
  Ba  Ba17  1  0.993  0.373  0.666  1.0
  Fe  Fe18  1  0.000  0.000  0.906  1.0
  Fe  Fe19  1  0.000  0.000  0.094  1.0
  Fe  Fe20  1  0.000  0.000  0.410  1.0
  Fe  Fe21  1  0.000  0.000  0.590  1.0
  Fe  Fe22  1  0.000  0.000  0.748  1.0
  Fe  Fe23  1  0.000  0.000  0.252  1.0
  S  S24  1  0.333  0.667  0.895  1.0
  S  S25  1  0.333  0.667  0.105  1.0
  S  S26  1  0.333  0.667  0.397  1.0
  S  S27  1  0.333  0.667  0.603  1.0
  S  S28  1  0.992  0.774  0.000  1.0
  S  S29  1  0.782  0.008  0.000  1.0
  S  S30  1  0.226  0.218  0.000  1.0
  S  S31  1  0.789  0.777  0.500  1.0
  S  S32  1  0.223  0.013  0.500  1.0
  S  S33  1  0.987  0.211  0.500  1.0
  S  S34  1  0.776  0.784  0.834  1.0
  S  S35  1  0.008  0.224  0.834  1.0
  S  S36  1  0.216  0.992  0.834  1.0
  S  S37  1  0.776  0.784  0.166  1.0
  S  S38  1  0.008  0.224  0.166  1.0
  S  S39  1  0.216  0.992  0.166  1.0
  S  S40  1  0.003  0.783  0.332  1.0
  S  S41  1  0.217  0.220  0.332  1.0
  S  S42  1  0.780  0.997  0.332  1.0
  S  S43  1  0.003  0.783  0.668  1.0
  S  S44  1  0.217  0.220  0.668  1.0
  S  S45  1  0.780  0.997  0.668  1.0
  S  S46  1  0.667  0.333  0.942  1.0
  S  S47  1  0.667  0.333  0.058  1.0
  S  S48  1  0.667  0.333  0.442  1.0
  S  S49  1  0.667  0.333  0.558  1.0
  S  S50  1  0.667  0.333  0.751  1.0
  S  S51  1  0.667  0.333  0.249  1.0
  S  S52  1  0.333  0.667  0.774  1.0
  S  S53  1  0.333  0.667  0.226  1.0
[/CIF]
.
The material structure described by Ba3FeS5 crystallizes in the hexagonal P-6 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), two equivalent S(5), and two equivalent S(7) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(4), two equivalent S(6), and two equivalent S(8) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(3), one S(6), one S(7), one S(9), and three equivalent S(5) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one S(10), one S(2), one S(4), one S(5), one S(8), one S(9), and three equivalent S(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent S(3) and three equivalent S(5) atoms to form face-sharing FeS6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent S(4) and three equivalent S(6) atoms to form face-sharing FeS6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent S(5) and three equivalent S(6) atoms to form face-sharing FeS6 octahedra. There are ten inequivalent S sites. In the first S site, S(5) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(4), three equivalent Ba(3), one Fe(1), and one Fe(3) atom. In the second S site, S(6) is bonded in a 7-coordinate geometry to one Ba(2), one Ba(3), three equivalent Ba(4), one Fe(2), and one Fe(3) atom. In the third S site, S(7) is bonded to three equivalent Ba(1), three equivalent Ba(3), and one S(7) atom to form distorted SBa6S pentagonal bipyramids that share corners with three equivalent S(1)Ba6S pentagonal bipyramids, corners with three equivalent S(10)Ba6S pentagonal bipyramids, edges with three equivalent S(1)Ba6S pentagonal bipyramids,  a faceface with one S(9)Ba6 octahedra, and  a faceface with one S(7)Ba6S pentagonal bipyramid. In the fourth S site, S(8) is bonded to three equivalent Ba(2), three equivalent Ba(4), and one S(8) atom to form distorted SBa6S pentagonal bipyramids that share corners with three equivalent S(2)Ba6 octahedra, corners with three equivalent S(10)Ba6S pentagonal bipyramids, edges with three equivalent S(2)Ba6 octahedra,  a faceface with one S(9)Ba6 octahedra, and  a faceface with one S(8)Ba6S pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. In the fifth S site, S(9) is bonded to three equivalent Ba(3) and three equivalent Ba(4) atoms to form SBa6 octahedra that share corners with three equivalent S(2)Ba6 octahedra, corners with three equivalent S(1)Ba6S pentagonal bipyramids, edges with three equivalent S(10)Ba6S pentagonal bipyramids,  a faceface with one S(7)Ba6S pentagonal bipyramid, and  a faceface with one S(8)Ba6S pentagonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the sixth S site, S(10) is bonded to three equivalent Ba(3), three equivalent Ba(4), and one S(1) atom to form distorted SBa6S pentagonal bipyramids that share corners with three equivalent S(7)Ba6S pentagonal bipyramids, corners with three equivalent S(8)Ba6S pentagonal bipyramids, edges with three equivalent S(9)Ba6 octahedra,  a faceface with one S(2)Ba6 octahedra, and  a faceface with one S(1)Ba6S pentagonal bipyramid. In the seventh S site, S(1) is bonded to three equivalent Ba(1), three equivalent Ba(3), and one S(10) atom to form distorted SBa6S pentagonal bipyramids that share corners with three equivalent S(9)Ba6 octahedra, corners with three equivalent S(7)Ba6S pentagonal bipyramids, edges with three equivalent S(7)Ba6S pentagonal bipyramids,  a faceface with one S(1)Ba6S pentagonal bipyramid, and  a faceface with one S(10)Ba6S pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the eighth S site, S(2) is bonded to three equivalent Ba(2) and three equivalent Ba(4) atoms to form SBa6 octahedra that share corners with three equivalent S(9)Ba6 octahedra, corners with three equivalent S(8)Ba6S pentagonal bipyramids, edges with three equivalent S(8)Ba6S pentagonal bipyramids,  a faceface with one S(2)Ba6 octahedra, and  a faceface with one S(10)Ba6S pentagonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the ninth S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the tenth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Ba(4), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Ba3FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.375
_cell_length_b   9.375
_cell_length_c   18.242
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1388.605
_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
  Ba  Ba0  1  0.624  0.643  0.000  1.0
  Ba  Ba1  1  0.019  0.376  0.000  1.0
  Ba  Ba2  1  0.357  0.981  0.000  1.0
  Ba  Ba3  1  0.034  0.644  0.500  1.0
  Ba  Ba4  1  0.356  0.390  0.500  1.0
  Ba  Ba5  1  0.610  0.966  0.500  1.0
  Ba  Ba6  1  0.981  0.617  0.834  1.0
  Ba  Ba7  1  0.637  0.019  0.834  1.0
  Ba  Ba8  1  0.383  0.363  0.834  1.0
  Ba  Ba9  1  0.981  0.617  0.166  1.0
  Ba  Ba10  1  0.637  0.019  0.166  1.0
  Ba  Ba11  1  0.383  0.363  0.166  1.0
  Ba  Ba12  1  0.627  0.621  0.334  1.0
  Ba  Ba13  1  0.379  0.007  0.334  1.0
  Ba  Ba14  1  0.993  0.373  0.334  1.0
  Ba  Ba15  1  0.627  0.621  0.666  1.0
  Ba  Ba16  1  0.379  0.007  0.666  1.0
  Ba  Ba17  1  0.993  0.373  0.666  1.0
  Fe  Fe18  1  0.000  0.000  0.906  1.0
  Fe  Fe19  1  0.000  0.000  0.094  1.0
  Fe  Fe20  1  0.000  0.000  0.410  1.0
  Fe  Fe21  1  0.000  0.000  0.590  1.0
  Fe  Fe22  1  0.000  0.000  0.748  1.0
  Fe  Fe23  1  0.000  0.000  0.252  1.0
  S  S24  1  0.333  0.667  0.895  1.0
  S  S25  1  0.333  0.667  0.105  1.0
  S  S26  1  0.333  0.667  0.397  1.0
  S  S27  1  0.333  0.667  0.603  1.0
  S  S28  1  0.992  0.774  0.000  1.0
  S  S29  1  0.782  0.008  0.000  1.0
  S  S30  1  0.226  0.218  0.000  1.0
  S  S31  1  0.789  0.777  0.500  1.0
  S  S32  1  0.223  0.013  0.500  1.0
  S  S33  1  0.987  0.211  0.500  1.0
  S  S34  1  0.776  0.784  0.834  1.0
  S  S35  1  0.008  0.224  0.834  1.0
  S  S36  1  0.216  0.992  0.834  1.0
  S  S37  1  0.776  0.784  0.166  1.0
  S  S38  1  0.008  0.224  0.166  1.0
  S  S39  1  0.216  0.992  0.166  1.0
  S  S40  1  0.003  0.783  0.332  1.0
  S  S41  1  0.217  0.220  0.332  1.0
  S  S42  1  0.780  0.997  0.332  1.0
  S  S43  1  0.003  0.783  0.668  1.0
  S  S44  1  0.217  0.220  0.668  1.0
  S  S45  1  0.780  0.997  0.668  1.0
  S  S46  1  0.667  0.333  0.942  1.0
  S  S47  1  0.667  0.333  0.058  1.0
  S  S48  1  0.667  0.333  0.442  1.0
  S  S49  1  0.667  0.333  0.558  1.0
  S  S50  1  0.667  0.333  0.751  1.0
  S  S51  1  0.667  0.333  0.249  1.0
  S  S52  1  0.333  0.667  0.774  1.0
  S  S53  1  0.333  0.667  0.226  1.0
[/CIF]
.