data_Hf2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02
_cell_length_b   9.02
_cell_length_c   9.02
_cell_angle_alpha   19.77
_cell_angle_beta   19.77
_cell_angle_gamma   19.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaFe
_chemical_formula_sum   'Hf2 Ta1 Fe1'
_cell_volume   73.41
_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
  Hf  Hf1  1  0.0  0.0  0.91  1.0
  Hf  Hf2  1  0.0  0.0  0.61  1.0
  Ta  Ta3  1  0.0  0.0  0.26  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Hf2TaFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   3.1
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   101.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TaFe
_chemical_formula_sum   'Hf4 Ta2 Fe2'
_cell_volume   146.81
_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
  Hf  Hf0  2  0.0  0.0  0.09  1.0
  Hf  Hf1  2  0.0  0.0  0.39  1.0
  Ta  Ta2  2  0.0  0.0  0.74  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Hf Hf Ta Fe
Hf Hf Ta Fe 0 3 o o + 0 1 o o o 0 2 o o + 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o + 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
Hf2TaFe crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2) and one Fe(1) atom. The Hf(1)-Hf(2) bond length is 2.68 Å. The Hf(1)-Fe(1) bond length is 0.82 Å. In the second Hf site, Hf(2) is bonded in a 8-coordinate geometry to one Hf(1), six equivalent Hf(2), and one Ta(1) atom. All Hf(2)-Hf(2) bond lengths are 3.10 Å. The Hf(2)-Ta(1) bond length is 3.17 Å. Ta(1) is bonded in a distorted single-bond geometry to one Hf(2) and one Fe(1) atom. The Ta(1)-Fe(1) bond length is 2.35 Å. Fe(1) is bonded in a single-bond geometry to one Hf(1) and one Ta(1) atom.