data_Ba4Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Fe5
_chemical_formula_sum   'Ba8 Fe10'
_cell_volume   417.84
_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  0.0  0.0  0.19  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.59  0.75  0.78  1.0
  Ba  Ba3  1  0.53  0.0  0.78  1.0
  Ba  Ba4  1  0.24  0.79  0.78  1.0
  Ba  Ba5  1  0.76  0.79  0.59  1.0
  Ba  Ba6  1  0.17  0.0  0.59  1.0
  Ba  Ba7  1  0.41  0.75  0.59  1.0
  Fe  Fe8  1  0.88  1.0  0.78  1.0
  Fe  Fe9  1  0.93  0.0  0.78  1.0
  Fe  Fe10  1  0.53  0.54  0.78  1.0
  Fe  Fe11  1  0.47  0.54  0.59  1.0
  Fe  Fe12  1  0.77  0.0  0.59  1.0
  Fe  Fe13  1  0.12  1.0  0.59  1.0
  Fe  Fe14  1  0.0  0.02  0.19  1.0
  Fe  Fe15  1  0.35  0.51  0.0  1.0
  Fe  Fe16  1  0.35  0.51  0.19  1.0
  Fe  Fe17  1  0.0  0.02  0.0  1.0

data_Ba4Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.38
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Fe5
_chemical_formula_sum   'Ba8 Fe10'
_cell_volume   417.84
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.19  0.0  0.0  1.0
  Ba  Ba2  1  0.59  0.17  0.0  1.0
  Ba  Ba3  1  0.59  0.41  0.75  1.0
  Ba  Ba4  1  0.59  0.76  0.79  1.0
  Ba  Ba5  1  0.78  0.24  0.79  1.0
  Ba  Ba6  1  0.78  0.53  0.0  1.0
  Ba  Ba7  1  0.78  0.59  0.75  1.0
  Fe  Fe8  1  0.0  0.35  0.51  1.0
  Fe  Fe9  1  0.0  0.0  0.02  1.0
  Fe  Fe10  1  0.19  0.0  0.02  1.0
  Fe  Fe11  1  0.19  0.35  0.51  1.0
  Fe  Fe12  1  0.59  0.12  1.0  1.0
  Fe  Fe13  1  0.59  0.47  0.54  1.0
  Fe  Fe14  1  0.59  0.77  0.0  1.0
  Fe  Fe15  1  0.78  0.53  0.54  1.0
  Fe  Fe16  1  0.78  0.88  1.0  1.0
  Fe  Fe17  1  0.78  0.93  0.0  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe
Ba Ba Ba Ba Ba Ba Ba Ba Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe 0 14 o o o 1 17 o o o 2 11 o o o 2 7 o o o 2 10 o o o 2 5 o o o 2 3 o + o 3 4 o - o 3 7 o - o 3 12 o o o 4 6 o + o 4 7 o o o 5 12 o + o 5 9 o + o 5 8 o o o 6 13 o - o 7 11 o o o 8 9 o + o 8 12 o + o 9 12 o o o 10 11 o o o 15 16 o o o 
(BaFe)4Fe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two barium;iron molecules, one iron molecule, and one BaFe cluster. In the BaFe cluster, there are six inequivalent Ba sites. In the first Ba site, Ba(3) is bonded in a distorted single-bond geometry to one Fe(3), one Fe(4), and one Fe(8) atom. The Ba(3)-Fe(3) bond length is 1.63 Å. The Ba(3)-Fe(4) bond length is 1.98 Å. The Ba(3)-Fe(8) bond length is 2.48 Å. In the second Ba site, Ba(4) is bonded in a 1-coordinate geometry to one Ba(5) and one Fe(5) atom. The Ba(4)-Ba(5) bond length is 2.27 Å. The Ba(4)-Fe(5) bond length is 2.41 Å. In the third Ba site, Ba(5) is bonded in a distorted square co-planar geometry to one Ba(4), one Ba(7), one Ba(8), and one Fe(8) atom. The Ba(5)-Ba(7) bond length is 2.50 Å. The Ba(5)-Ba(8) bond length is 2.13 Å. The Ba(5)-Fe(8) bond length is 3.32 Å. In the fourth Ba site, Ba(6) is bonded in a 1-coordinate geometry to one Fe(5) atom. The Ba(6)-Fe(5) bond length is 1.83 Å. In the fifth Ba site, Ba(7) is bonded in a single-bond geometry to one Ba(5) and one Fe(6) atom. The Ba(7)-Fe(6) bond length is 0.46 Å. In the sixth Ba site, Ba(8) is bonded in a 1-coordinate geometry to one Ba(5) and one Fe(4) atom. The Ba(8)-Fe(4) bond length is 2.06 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Ba(3), one Fe(4), and one Fe(8) atom. The Fe(3)-Fe(4) bond length is 1.34 Å. The Fe(3)-Fe(8) bond length is 2.05 Å. In the second Fe site, Fe(4) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(8), and one Fe(3) atom. In the third Fe site, Fe(5) is bonded in a distorted single-bond geometry to one Ba(4) and one Ba(6) atom. In the fourth Fe site, Fe(6) is bonded in a single-bond geometry to one Ba(7) atom. In the fifth Fe site, Fe(8) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(5), one Fe(3), and one Fe(9) atom. The Fe(8)-Fe(9) bond length is 1.20 Å. In the sixth Fe site, Fe(9) is bonded in a 1-coordinate geometry to one Fe(8) atom.