data_Fe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2B
_chemical_formula_sum   'Fe4 B2'
_cell_volume   56.27
_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  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.36  1.0
  Fe  Fe4  1  0.41  0.22  0.18  1.0
  Fe  Fe5  1  0.41  0.78  0.53  1.0
  B  B0  1  0.41  0.05  0.53  1.0
  B  B1  1  0.41  0.95  0.18  1.0

data_Fe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.46
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2B
_chemical_formula_sum   'Fe4 B2'
_cell_volume   56.27
_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  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.36  1.0
  Fe  Fe2  1  0.22  0.63  0.53  1.0
  Fe  Fe3  1  0.78  0.19  0.18  1.0
  B  B4  1  0.05  0.47  0.18  1.0
  B  B5  1  0.95  0.36  0.53  1.0

Fe Fe Fe Fe B B
Fe2B crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Fe(2), two equivalent Fe(3), one B(1), and one B(2) atom. The Fe(1)-Fe(2) bond length is 1.67 Å. There is one shorter (1.47 Å) and one longer (2.26 Å) Fe(1)-Fe(3) bond length. The Fe(1)-B(1) bond length is 2.76 Å. The Fe(1)-B(2) bond length is 2.57 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(3), and one B(1) atom. The Fe(2)-Fe(3) bond length is 1.47 Å. The Fe(2)-B(1) bond length is 1.86 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Fe(2), two equivalent Fe(1), and one B(2) atom. The Fe(3)-B(2) bond length is 1.21 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one B(1) atom. The Fe(4)-B(1) bond length is 1.21 Å. 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), and one Fe(4) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Fe(1) and one Fe(3) atom.