data_Fe3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   58.8
_cell_angle_beta   58.8
_cell_angle_gamma   58.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3B2
_chemical_formula_sum   'Fe6 B4'
_cell_volume   92.97
_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
  Fe  Fe4  1  0.4  0.86  0.4  1.0
  Fe  Fe5  1  0.92  0.68  0.4  1.0
  Fe  Fe6  1  0.68  0.45  0.4  1.0
  Fe  Fe7  1  0.32  0.55  0.29  1.0
  Fe  Fe8  1  0.08  0.32  0.29  1.0
  Fe  Fe9  1  0.6  0.14  0.29  1.0
  B  B0  1  0.0  0.0  0.39  1.0
  B  B1  1  0.0  0.0  0.63  1.0
  B  B2  1  0.0  0.0  0.05  1.0
  B  B3  1  0.0  0.0  0.29  1.0

data_Fe3B2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.13
_cell_angle_alpha   60.6
_cell_angle_beta   60.6
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Fe3B2
_chemical_formula_sum   'Fe6 B4'
_cell_volume   92.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.44  0.32  1.0
  Fe  Fe1  2  0.32  0.44  0.66  1.0
  Fe  Fe2  2  0.45  0.56  0.81  1.0
  B  B3  2  0.0  0.21  0.29  1.0
  B  B4  2  0.0  0.45  0.05  1.0

Fe Fe Fe Fe Fe Fe B B B B
Fe Fe Fe Fe Fe Fe B B B B 0 9 o + o 0 6 o + o 0 4 o + o 0 7 o + o 0 2 o o o 0 5 o + o 1 4 + o o 1 3 + o o 1 8 + + o 1 9 + + o 1 6 + + o 1 2 o o o 1 5 o + o 2 3 o o o 2 6 + o o 2 7 + o o 2 4 + o o 3 4 o o o 3 8 o + o 3 9 o + o 3 5 o o o 4 9 o o o 4 6 o o o 4 7 o o o 5 8 + o o 5 9 + o o 5 6 + o o 6 9 o o o 6 7 o o o 8 9 o o o 
Fe3B2 crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(3), one B(1), and one B(2) atom. The Fe(1)-Fe(1) bond length is 1.86 Å. There is one shorter (1.82 Å) and one longer (2.24 Å) Fe(1)-Fe(3) bond length. The Fe(1)-B(1) bond length is 1.81 Å. The Fe(1)-B(2) bond length is 1.73 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to two equivalent Fe(3), one B(1), and one B(2) atom. There is one shorter (1.66 Å) and one longer (2.11 Å) Fe(2)-Fe(3) bond length. The Fe(2)-B(1) bond length is 1.62 Å. The Fe(2)-B(2) bond length is 1.70 Å. In the third Fe site, Fe(3) is bonded in a 8-coordinate geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one B(2), and two equivalent B(1) atoms. The Fe(3)-Fe(3) bond length is 1.97 Å. The Fe(3)-B(2) bond length is 2.18 Å. There is one shorter (2.05 Å) and one longer (2.21 Å) Fe(3)-B(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(2), two equivalent Fe(3), one B(1), and one B(2) atom. The B(1)-B(1) bond length is 0.53 Å. The B(1)-B(2) bond length is 1.23 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one B(1), and one B(2) atom. The B(2)-B(2) bond length is 2.15 Å.