data_GaFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   23.53
_cell_angle_beta   23.53
_cell_angle_gamma   23.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFeB2
_chemical_formula_sum   'Ga1 Fe1 B2'
_cell_volume   39.68
_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  0.58  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.01  1.0
  B  B1  1  0.0  0.0  0.15  1.0

data_GaFeB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   2.68
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   103.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaFeB2
_chemical_formula_sum   'Ga2 Fe2 B4'
_cell_volume   79.37
_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  0.42  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.0  0.0  0.85  1.0
  B  B3  2  0.0  0.0  0.99  1.0

Ga Fe B B
Ga Fe B B 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 2 o o + 0 1 o o + 1 2 o o o 1 3 o o o 2 3 o o o 
FeGaB2 crystallizes in the monoclinic Cm space group. Fe(1) is bonded in a single-bond geometry to one Ga(1) and one B(1) atom. The Fe(1)-Ga(1) bond length is 2.77 Å. The Fe(1)-B(1) bond length is 0.04 Å. Ga(1) is bonded to one Fe(1), six equivalent Ga(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing GaGa6FeB hexagonal bipyramids. All Ga(1)-Ga(1) bond lengths are 2.68 Å. The Ga(1)-B(2) bond length is 2.81 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Fe(1) and one B(2) atom. The B(1)-B(2) bond length is 0.95 Å. In the second B site, B(2) is bonded in a single-bond geometry to one Ga(1) and one B(1) atom.