data_Fe9B4Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   6.94
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe9B4Ir3
_chemical_formula_sum   'Fe9 B4 Ir3'
_cell_volume   168.81
_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
  Fe  Fe0  1  0.89  0.28  0.67  1.0
  Fe  Fe1  1  0.84  0.64  0.99  1.0
  Fe  Fe2  1  0.6  0.82  0.76  1.0
  Fe  Fe3  1  0.63  0.12  0.47  1.0
  Fe  Fe4  1  0.6  0.13  0.76  1.0
  Fe  Fe5  1  0.63  0.82  0.47  1.0
  Fe  Fe6  1  0.89  0.66  0.67  1.0
  Fe  Fe7  1  0.84  0.31  0.99  1.0
  Fe  Fe8  1  0.56  0.0  0.87  1.0
  B  B9  1  0.09  0.0  0.8  1.0
  B  B10  1  0.57  0.0  0.07  1.0
  B  B11  1  0.38  0.47  0.63  1.0
  B  B12  1  0.85  0.47  0.37  1.0
  Ir  Ir13  1  0.63  0.0  0.15  1.0
  Ir  Ir14  1  0.89  0.47  0.58  1.0
  Ir  Ir15  1  0.82  0.47  0.28  1.0

data_Fe9B4Ir3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   5.44
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe9B4Ir3
_chemical_formula_sum   'Fe9 B4 Ir3'
_cell_volume   168.81
_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
  Fe  Fe0  1  0.11  0.33  0.34  1.0
  Fe  Fe1  1  0.11  0.33  0.72  1.0
  Fe  Fe2  1  0.16  0.01  0.36  1.0
  Fe  Fe3  1  0.16  0.01  0.69  1.0
  Fe  Fe4  1  0.37  0.53  0.18  1.0
  Fe  Fe5  1  0.37  0.53  0.88  1.0
  Fe  Fe6  1  0.4  0.24  0.18  1.0
  Fe  Fe7  1  0.4  0.24  0.87  1.0
  Fe  Fe8  1  0.44  0.13  0.0  1.0
  B  B9  1  0.15  0.63  0.53  1.0
  B  B10  1  0.43  0.93  0.0  1.0
  B  B11  1  0.62  0.37  0.53  1.0
  B  B12  1  0.91  0.2  0.0  1.0
  Ir  Ir13  1  0.11  0.42  0.53  1.0
  Ir  Ir14  1  0.18  0.72  0.53  1.0
  Ir  Ir15  1  0.37  0.85  0.0  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe B B B B Ir Ir Ir
Fe Fe Fe Fe Fe Fe Fe Fe Fe B B B B Ir Ir Ir 0 4 o o o 0 7 o o o 0 14 o o o 0 3 o o o 0 9 + o o 0 11 + o o 0 11 o o o 1 15 o o + 1 2 o o o 1 6 o o o 2 8 o + o 2 6 o o o 2 5 o o o 2 9 + + o 2 9 o + o 2 11 o o o 3 13 o o o 3 4 o o o 3 9 + o o 3 11 o o o 4 8 o o o 4 7 o o o 4 9 + o o 4 9 o o o 4 11 o o o 5 6 o o o 5 11 o o o 6 14 o o o 6 9 + + o 6 11 + o o 6 11 o o o 7 15 o o + 7 9 + o o 8 10 o o + 8 9 + o o 8 9 o o o 9 13 - o + 9 10 - o + 9 10 o o + 10 13 o o o 11 14 - o o 11 14 o o o 11 12 - o o 11 12 o o o 11 15 o o o 12 15 o o o 12 14 o o o 
Fe9Ir3B4 crystallizes in the triclinic P1 space group. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Fe(8), one Ir(2), and one B(1) atom. The Fe(1)-Fe(8) bond length is 1.75 Å. The Fe(1)-Ir(2) bond length is 1.42 Å. The Fe(1)-B(1) bond length is 2.26 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Fe(7) and one Ir(3) atom. The Fe(2)-Fe(7) bond length is 1.75 Å. The Fe(2)-Ir(3) bond length is 1.93 Å. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one Fe(6), one Fe(7), and one Fe(9) atom. The Fe(3)-Fe(6) bond length is 1.58 Å. The Fe(3)-Fe(7) bond length is 1.72 Å. The Fe(3)-Fe(9) bond length is 1.41 Å. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one Fe(5) and one Ir(1) atom. The Fe(4)-Fe(5) bond length is 1.58 Å. The Fe(4)-Ir(1) bond length is 1.93 Å. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Fe(4) and one Fe(9) atom. The Fe(5)-Fe(9) bond length is 1.08 Å. In the sixth Fe site, Fe(6) is bonded in a 2-coordinate geometry to one Fe(3) and one Ir(1) atom. The Fe(6)-Ir(1) bond length is 2.13 Å. In the seventh Fe site, Fe(7) is bonded in a single-bond geometry to one Fe(2), one Fe(3), and one Ir(2) atom. The Fe(7)-Ir(2) bond length is 1.42 Å. In the eighth Fe site, Fe(8) is bonded in a 2-coordinate geometry to one Fe(1) and one Ir(3) atom. The Fe(8)-Ir(3) bond length is 1.93 Å. In the ninth Fe site, Fe(9) is bonded in a 1-coordinate geometry to one Fe(3), one Fe(5), one B(1), and one B(2) atom. The Fe(9)-B(1) bond length is 2.15 Å. The Fe(9)-B(2) bond length is 1.10 Å. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to one Fe(4), one Fe(6), and one B(2) atom. The Ir(1)-B(2) bond length is 0.50 Å. In the second Ir site, Ir(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(7), one B(4), and two equivalent B(3) atoms. The Ir(2)-B(4) bond length is 1.16 Å. There is one shorter (2.21 Å) and one longer (2.30 Å) Ir(2)-B(3) bond length. In the third Ir site, Ir(3) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(8), and one B(4) atom. The Ir(3)-B(4) bond length is 0.52 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 2-coordinate geometry to one Fe(1) and one Fe(9) atom. In the second B site, B(2) is bonded in a bent 150 degrees geometry to one Fe(9) and one Ir(1) atom. In the third B site, B(3) is bonded in a 2-coordinate geometry to two equivalent Ir(2) atoms. In the fourth B site, B(4) is bonded in a linear geometry to one Ir(2) and one Ir(3) atom.