data_GaFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   4.0
_cell_angle_alpha   130.72
_cell_angle_beta   130.72
_cell_angle_gamma   72.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFeB2
_chemical_formula_sum   'Ga1 Fe1 B2'
_cell_volume   36.07
_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
  Ga  Ga3  1  0.0  0.0  0.23  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.67  0.0  0.62  1.0
  B  B1  1  0.0  0.67  0.62  1.0

data_GaFeB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.0
_cell_angle_alpha   90.0
_cell_angle_beta   126.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaFeB2
_chemical_formula_sum   'Ga2 Fe2 B4'
_cell_volume   72.13
_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
  Ga  Ga0  2  0.0  0.0  0.23  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  B  B2  4  0.17  0.83  0.95  1.0

Ga Fe B B
FeGaB2 is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two FeGaB2 clusters. Fe(1) is bonded in a 3-coordinate geometry to one Ga(1) and two equivalent B(1) atoms. The Fe(1)-Ga(1) bond length is 0.94 Å. Both Fe(1)-B(1) bond lengths are 1.21 Å. Ga(1) is bonded in a distorted single-bond geometry to one Fe(1) atom. B(1) is bonded in a distorted single-bond geometry to one Fe(1) atom.