data_InFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   3.01
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFeB2
_chemical_formula_sum   'In1 Fe1 B2'
_cell_volume   46.51
_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
  In  In3  1  0.0  0.0  0.36  1.0
  Fe  Fe2  1  0.42  0.5  0.37  1.0
  B  B0  1  0.0  0.5  0.83  1.0
  B  B1  1  0.0  0.0  0.09  1.0

data_InFeB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.83
_cell_length_b   3.01
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   InFeB2
_chemical_formula_sum   'In1 Fe1 B2'
_cell_volume   46.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  In  In0  1  0.0  0.0  0.36  1.0
  Fe  Fe1  1  0.42  0.5  0.37  1.0
  B  B2  1  0.0  0.0  0.09  1.0
  B  B3  1  0.0  0.5  0.83  1.0

In Fe B B
In Fe B B 0 3 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 2 3 o o + 2 3 o + + 
FeInB2 crystallizes in the triclinic P1 space group. Fe(1) is bonded in a 4-coordinate geometry to four equivalent In(1) and one B(1) atom. There are a spread of Fe(1)-In(1) bond distances ranging from 1.90-2.24 Å. The Fe(1)-B(1) bond length is 2.80 Å. In(1) is bonded in a distorted single-bond geometry to four equivalent Fe(1) and one B(2) atom. The In(1)-B(2) bond length is 1.50 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent B(2) atoms. There is one shorter (2.05 Å) and one longer (2.07 Å) B(1)-B(2) bond length. In the second B site, B(2) is bonded in a single-bond geometry to one In(1) and two equivalent B(1) atoms.