The structure described by Fe3B crystallizes in the tetragonal I-4 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent B(1) atoms. In the second Fe site, Fe(3) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. In the third Fe site, Fe(2) is bonded in a 4-coordinate geometry to four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), three equivalent Fe(3), and four equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Fe3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.429
_cell_length_b   6.429
_cell_length_c   6.429
_cell_angle_alpha   96.260
_cell_angle_beta   96.260
_cell_angle_gamma   141.438
_symmetry_Int_Tables_number   1
_cell_volume   156.327
_cell_formula_units_Z   4
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  0.144  0.168  0.809  1.0
  Fe  Fe1  1  0.359  0.335  0.191  1.0
  Fe  Fe2  1  0.665  0.856  0.024  1.0
  Fe  Fe3  1  0.832  0.641  0.976  1.0
  Fe  Fe4  1  0.956  0.623  0.609  1.0
  Fe  Fe5  1  0.013  0.346  0.391  1.0
  Fe  Fe6  1  0.654  0.044  0.667  1.0
  Fe  Fe7  1  0.377  0.987  0.333  1.0
  Fe  Fe8  1  0.526  0.569  0.607  1.0
  Fe  Fe9  1  0.962  0.918  0.393  1.0
  Fe  Fe10  1  0.082  0.474  0.043  1.0
  Fe  Fe11  1  0.431  0.038  0.957  1.0
  B  B12  1  0.443  0.192  0.663  1.0
  B  B13  1  0.530  0.780  0.337  1.0
  B  B14  1  0.220  0.557  0.750  1.0
  B  B15  1  0.808  0.470  0.250  1.0
[/CIF]
.
The structure described by Fe3B crystallizes in the tetragonal I-4 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent B(1) atoms. In the second Fe site, Fe(3) is bonded in a 3-coordinate geometry to three equivalent B(1) atoms. In the third Fe site, Fe(2) is bonded in a 4-coordinate geometry to four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), three equivalent Fe(3), and four equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Fe3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.429
_cell_length_b   6.429
_cell_length_c   6.429
_cell_angle_alpha   96.260
_cell_angle_beta   96.260
_cell_angle_gamma   141.438
_symmetry_Int_Tables_number   1
_cell_volume   156.327
_cell_formula_units_Z   4
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  0.144  0.168  0.809  1.0
  Fe  Fe1  1  0.359  0.335  0.191  1.0
  Fe  Fe2  1  0.665  0.856  0.024  1.0
  Fe  Fe3  1  0.832  0.641  0.976  1.0
  Fe  Fe4  1  0.956  0.623  0.609  1.0
  Fe  Fe5  1  0.013  0.346  0.391  1.0
  Fe  Fe6  1  0.654  0.044  0.667  1.0
  Fe  Fe7  1  0.377  0.987  0.333  1.0
  Fe  Fe8  1  0.526  0.569  0.607  1.0
  Fe  Fe9  1  0.962  0.918  0.393  1.0
  Fe  Fe10  1  0.082  0.474  0.043  1.0
  Fe  Fe11  1  0.431  0.038  0.957  1.0
  B  B12  1  0.443  0.192  0.663  1.0
  B  B13  1  0.530  0.780  0.337  1.0
  B  B14  1  0.220  0.557  0.750  1.0
  B  B15  1  0.808  0.470  0.250  1.0
[/CIF]
.