data_BaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe
_chemical_formula_sum   'Ba2 Fe2'
_cell_volume   167.34
_cell_formula_units_Z   2
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  0.46  0.42  1.0  1.0
  Ba  Ba1  1  0.0  0.84  0.0  1.0
  Fe  Fe2  1  0.46  0.42  0.99  1.0
  Fe  Fe3  1  0.0  0.84  1.0  1.0

data_BaFe
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.92
_cell_length_b   7.99
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   BaFe
_chemical_formula_sum   'Ba2 Fe2'
_cell_volume   167.34
_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, y, -z'
  4  '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  2  0.23  0.0  0.29  1.0
  Fe  Fe1  2  0.23  0.0  0.29  1.0

BaFe is alpha carbon monoxide-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two barium;iron molecules. Ba(1) is bonded in a single-bond geometry to one Fe(1) atom. The Ba(1)-Fe(1) bond length is 0.03 Å. Fe(1) is bonded in a single-bond geometry to one Ba(1) atom.