data_BaFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   3.04
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeB2
_chemical_formula_sum   'Ba1 Fe1 B2'
_cell_volume   55.9
_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
  Ba  Ba2  1  0.0  0.0  0.2  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.43  0.52  0.86  1.0
  B  B1  1  0.43  0.52  0.55  1.0

data_BaFeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   3.04
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeB2
_chemical_formula_sum   'Ba1 Fe1 B2'
_cell_volume   55.9
_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
  Ba  Ba0  1  0.0  0.0  0.2  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.43  0.52  0.55  1.0
  B  B3  1  0.43  0.52  0.86  1.0

Ba Fe B B
BaFeB2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a single-bond geometry to one Fe(1) and four equivalent B(2) atoms. The Ba(1)-Fe(1) bond length is 1.30 Å. There are a spread of Ba(1)-B(2) bond distances ranging from 2.94-3.18 Å. Fe(1) is bonded in a distorted single-bond geometry to one Ba(1) and four equivalent B(1) atoms. There are a spread of Fe(1)-B(1) bond distances ranging from 2.12-2.46 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one B(2) atom. The B(1)-B(2) bond length is 1.95 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one B(1) atom.