data_Fe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2B
_chemical_formula_sum   'Fe8 B4'
_cell_volume   117.98
_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  Fe4  1  0.7  0.15  0.2  1.0
  Fe  Fe5  1  0.2  0.75  0.7  1.0
  Fe  Fe6  1  0.15  0.2  0.7  1.0
  Fe  Fe7  1  0.75  0.7  0.2  1.0
  Fe  Fe8  1  0.2  0.7  0.15  1.0
  Fe  Fe9  1  0.7  0.2  0.75  1.0
  Fe  Fe10  1  0.75  0.75  0.75  1.0
  Fe  Fe11  1  0.15  0.15  0.15  1.0
  B  B0  1  0.45  0.0  0.45  1.0
  B  B1  1  0.0  0.45  0.45  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.45  0.45  0.0  1.0

data_Fe2B
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Fe2B
_chemical_formula_sum   'Fe24 B12'
_cell_volume   353.94
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.01  0.48  0.69  1.0
  Fe  Fe1  9  0.15  0.8  0.55  1.0
  Fe  Fe2  3  0.0  0.0  0.15  1.0
  Fe  Fe3  3  0.0  0.0  0.75  1.0
  B  B4  9  0.03  0.52  0.97  1.0
  B  B5  3  0.0  0.0  0.0  1.0

Fe Fe Fe Fe Fe Fe Fe Fe B B B B
Fe2B crystallizes in the trigonal R3 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to two equivalent Fe(2), one B(2), and three equivalent B(1) atoms. Both Fe(1)-Fe(2) bond lengths are 2.23 Å. The Fe(1)-B(2) bond length is 1.93 Å. There are a spread of Fe(1)-B(1) bond distances ranging from 1.87-2.41 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Fe(3); two equivalent Fe(1); one B(2); and three B(1,1) atoms. The Fe(2)-Fe(3) bond length is 2.23 Å. The Fe(2)-B(2) bond length is 2.16 Å. There are a spread of Fe(2)-B(1,1) bond distances ranging from 2.10-2.41 Å. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to three equivalent Fe(2); one B(2); and three B(1,1) atoms. The Fe(3)-B(2) bond length is 2.10 Å. All Fe(3)-B(1,1) bond lengths are 2.41 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one B(2) and three equivalent B(1) atoms. The Fe(4)-B(2) bond length is 1.29 Å. All Fe(4)-B(1) bond lengths are 2.21 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to one Fe(3), one Fe(4), three equivalent Fe(1), and three equivalent Fe(2) atoms. The B(1)-Fe(3) bond length is 2.41 Å. The B(1)-Fe(4) bond length is 2.21 Å. There are a spread of B(1)-Fe(1) bond distances ranging from 1.87-2.41 Å. There are a spread of B(1)-Fe(2) bond distances ranging from 2.10-2.41 Å. In the second B site, B(1) is bonded in a 8-coordinate geometry to one Fe(3), one Fe(4), three equivalent Fe(1), and three equivalent Fe(2) atoms. In the third B site, B(2) is bonded in a distorted single-bond geometry to one Fe(3), one Fe(4), three equivalent Fe(1), and three equivalent Fe(2) atoms. In the fourth B site, B(1) is bonded in a 8-coordinate geometry to one Fe(3), one Fe(4), three equivalent Fe(1), and three equivalent Fe(2) atoms. The B(1)-Fe(4) bond length is 2.21 Å. There are a spread of B(1)-Fe(1) bond distances ranging from 1.87-2.41 Å.