data_BaHfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   120.91
_cell_angle_beta   118.94
_cell_angle_gamma   90.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfFe2
_chemical_formula_sum   'Ba1 Hf1 Fe2'
_cell_volume   76.61
_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  0.0  1.0
  Hf  Hf3  1  0.0  0.0  0.37  1.0
  Fe  Fe1  1  0.0  0.42  0.64  1.0
  Fe  Fe2  1  0.35  0.0  0.72  1.0

data_BaHfFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   61.06
_cell_angle_beta   60.46
_cell_angle_gamma   60.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfFe2
_chemical_formula_sum   'Ba1 Hf1 Fe2'
_cell_volume   76.61
_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  0.0  1.0
  Hf  Hf1  1  0.37  0.0  0.63  1.0
  Fe  Fe2  1  0.37  0.35  0.28  1.0
  Fe  Fe3  1  0.64  0.0  0.78  1.0

Ba Hf Fe Fe
BaHfFe2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 4-coordinate geometry to one Hf(1), one Fe(1), and two equivalent Fe(2) atoms. The Ba(1)-Hf(1) bond length is 1.74 Å. The Ba(1)-Fe(1) bond length is 2.38 Å. There is one shorter (2.58 Å) and one longer (2.72 Å) Ba(1)-Fe(2) bond length. Hf(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Fe(1), and one Fe(2) atom. The Hf(1)-Fe(1) bond length is 1.75 Å. The Hf(1)-Fe(2) bond length is 1.71 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted linear geometry to one Ba(1) and one Hf(1) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Hf(1) atom.