data_Ga2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2FeB
_chemical_formula_sum   'Ga2 Fe1 B1'
_cell_volume   47.33
_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  Ga2  1  0.58  0.58  0.58  1.0
  Ga  Ga3  1  0.58  0.58  0.17  1.0
  Fe  Fe1  1  0.0  0.0  0.37  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ga2FeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ga2FeB
_chemical_formula_sum   'Ga4 Fe2 B2'
_cell_volume   94.65
_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  0.08  0.5  0.17  1.0
  Ga  Ga1  2  0.08  0.5  0.58  1.0
  Fe  Fe2  2  0.0  0.0  0.37  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Ga Ga Fe B
Ga Ga Fe B 0 2 + + o 0 1 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o + o 1 2 + o o 1 2 + + o 2 3 o o o 
FeGa2B crystallizes in the monoclinic Cm space group. Fe(1) is bonded in a distorted single-bond geometry to four equivalent Ga(1), four equivalent Ga(2), and one B(1) atom. There are a spread of Fe(1)-Ga(1) bond distances ranging from 2.12-2.76 Å. There are a spread of Fe(1)-Ga(2) bond distances ranging from 2.12-2.76 Å. The Fe(1)-B(1) bond length is 1.78 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 7-coordinate geometry to four equivalent Fe(1), two equivalent Ga(2), and one B(1) atom. There is one shorter (1.96 Å) and one longer (2.79 Å) Ga(1)-Ga(2) bond length. The Ga(1)-B(1) bond length is 2.74 Å. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to four equivalent Fe(1), two equivalent Ga(1), and four equivalent B(1) atoms. There are a spread of Ga(2)-B(1) bond distances ranging from 2.04-2.70 Å. B(1) is bonded in a 4-coordinate geometry to one Fe(1), one Ga(1), and four equivalent Ga(2) atoms.