data_AlFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   32.55
_cell_angle_beta   32.55
_cell_angle_gamma   32.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeB2
_chemical_formula_sum   'Al1 Fe1 B2'
_cell_volume   37.45
_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
  Al  Al0  1  0.0  0.0  0.96  1.0
  Fe  Fe3  1  0.0  0.0  0.93  1.0
  B  B1  1  0.0  0.0  0.2  1.0
  B  B2  1  0.0  0.0  0.24  1.0

data_AlFeB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   2.95
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   108.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlFeB2
_chemical_formula_sum   'Al2 Fe2 B4'
_cell_volume   74.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Al  Al0  2  0.0  0.0  0.04  1.0
  Fe  Fe1  2  0.0  0.0  0.07  1.0
  B  B2  2  0.0  0.0  0.76  1.0
  B  B3  2  0.0  0.0  0.8  1.0

Al Fe B B
FeAl(B2) is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two FeAl(B2) clusters. Fe(1) is bonded in a single-bond geometry to one Al(1) atom. The Fe(1)-Al(1) bond length is 0.17 Å. Al(1) is bonded in a distorted linear geometry to one Fe(1) and one B(1) atom. The Al(1)-B(1) bond length is 1.29 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to one Al(1) and one B(2) atom. The B(1)-B(2) bond length is 0.18 Å. In the second B site, B(2) is bonded in a single-bond geometry to one B(1) atom.