data_Fe9B4Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   6.88
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe9B4Rh3
_chemical_formula_sum   'Fe9 B4 Rh3'
_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  0.9  0.6  0.78  1.0
  Fe  Fe1  1  0.85  0.29  0.48  1.0
  Fe  Fe2  1  0.59  0.12  0.68  1.0
  Fe  Fe3  1  0.64  0.77  0.97  1.0
  Fe  Fe4  1  0.59  0.76  0.68  1.0
  Fe  Fe5  1  0.64  0.11  0.97  1.0
  Fe  Fe6  1  0.9  0.28  0.78  1.0
  Fe  Fe7  1  0.85  0.59  0.48  1.0
  Fe  Fe8  1  0.55  0.0  0.59  1.0
  B  B9  1  0.14  0.0  0.66  1.0
  B  B10  1  0.56  0.0  0.4  1.0
  B  B11  1  0.34  0.44  0.81  1.0
  B  B12  1  0.88  0.44  0.06  1.0
  Rh  Rh13  1  0.62  0.0  0.31  1.0
  Rh  Rh14  1  0.9  0.44  0.87  1.0
  Rh  Rh15  1  0.83  0.44  0.15  1.0

data_Fe9B4Rh3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   5.46
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe9B4Rh3
_chemical_formula_sum   'Fe9 B4 Rh3'
_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  0.1  0.22  0.4  1.0
  Fe  Fe1  1  0.1  0.22  0.72  1.0
  Fe  Fe2  1  0.15  0.52  0.41  1.0
  Fe  Fe3  1  0.15  0.52  0.71  1.0
  Fe  Fe4  1  0.36  0.03  0.23  1.0
  Fe  Fe5  1  0.36  0.03  0.89  1.0
  Fe  Fe6  1  0.41  0.32  0.24  1.0
  Fe  Fe7  1  0.41  0.32  0.88  1.0
  Fe  Fe8  1  0.45  0.41  0.0  1.0
  B  B9  1  0.12  0.94  0.56  1.0
  B  B10  1  0.44  0.6  0.0  1.0
  B  B11  1  0.66  0.19  0.56  1.0
  B  B12  1  0.86  0.34  0.0  1.0
  Rh  Rh13  1  0.1  0.13  0.56  1.0
  Rh  Rh14  1  0.17  0.85  0.56  1.0
  Rh  Rh15  1  0.38  0.69  0.0  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe B B B B Rh Rh Rh
Fe9Rh3B4 crystallizes in the triclinic P1 space group. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(5), one Fe(8), and one Rh(2) atom. The Fe(1)-Fe(5) bond length is 1.86 Å. The Fe(1)-Fe(8) bond length is 1.70 Å. The Fe(1)-Rh(2) bond length is 1.22 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Fe(7), one Fe(8), and one Rh(3) atom. The Fe(2)-Fe(7) bond length is 1.70 Å. The Fe(2)-Fe(8) bond length is 2.02 Å. The Fe(2)-Rh(3) bond length is 2.05 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Fe(6) and one Fe(9) atom. The Fe(3)-Fe(6) bond length is 1.64 Å. The Fe(3)-Fe(9) bond length is 0.96 Å. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one Fe(5) and one Rh(1) atom. The Fe(4)-Fe(5) bond length is 1.64 Å. The Fe(4)-Rh(1) bond length is 2.43 Å. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(4), one Fe(8), one Fe(9), and one B(3) atom. The Fe(5)-Fe(8) bond length is 2.01 Å. The Fe(5)-Fe(9) bond length is 1.72 Å. The Fe(5)-B(3) bond length is 2.60 Å. In the sixth Fe site, Fe(6) is bonded in a 2-coordinate geometry to one Fe(3) and one Rh(1) atom. The Fe(6)-Rh(1) bond length is 1.99 Å. In the seventh Fe site, Fe(7) is bonded in a single-bond geometry to one Fe(2), one Rh(2), and one B(1) atom. The Fe(7)-Rh(2) bond length is 1.22 Å. The Fe(7)-B(1) bond length is 2.29 Å. In the eighth Fe site, Fe(8) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(5), and one Rh(3) atom. The Fe(8)-Rh(3) bond length is 2.05 Å. In the ninth Fe site, Fe(9) is bonded in a 2-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 1.89 Å. The Fe(9)-B(2) bond length is 1.03 Å. There are three inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a distorted single-bond geometry to one Fe(4), one Fe(6), and one B(2) atom. The Rh(1)-B(2) bond length is 0.55 Å. In the second Rh site, Rh(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(7), one B(3), and one B(4) atom. The Rh(2)-B(3) bond length is 2.02 Å. The Rh(2)-B(4) bond length is 1.03 Å. In the third Rh site, Rh(3) is bonded in a single-bond geometry to one Fe(2), one Fe(8), and one B(4) atom. The Rh(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(7) 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 Rh(1) atom. In the third B site, B(3) is bonded in a 1-coordinate geometry to one Fe(5) and one Rh(2) atom. In the fourth B site, B(4) is bonded in a bent 150 degrees geometry to one Rh(2) and one Rh(3) atom.