data_Hf2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaFe
_chemical_formula_sum   'Hf2 Ta1 Fe1'
_cell_volume   71.56
_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  0.56  0.56  0.11  1.0
  Hf  Hf2  1  0.0  0.0  0.93  1.0
  Ta  Ta3  1  0.56  0.56  1.0  1.0
  Fe  Fe0  1  0.0  0.0  0.42  1.0

data_Hf2TaFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TaFe
_chemical_formula_sum   'Hf4 Ta2 Fe2'
_cell_volume   143.12
_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  0.93  1.0
  Hf  Hf1  2  0.06  0.5  0.11  1.0
  Ta  Ta2  2  0.06  0.5  1.0  1.0
  Fe  Fe3  2  0.0  0.0  0.42  1.0

Hf Hf Ta Fe
Hf Hf Ta Fe 0 2 o o - 0 1 + + - 0 1 + o - 0 1 o + - 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o + 1 3 o o o 2 3 + + + 3 3 + o o 3 3 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 Ta(1) and four equivalent Fe(1) atoms. The Hf(1)-Ta(1) bond length is 0.83 Å. There are a spread of Hf(1)-Fe(1) bond distances ranging from 3.03-3.37 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to four equivalent Ta(1) and one Fe(1) atom. There are a spread of Hf(2)-Ta(1) bond distances ranging from 2.01-2.49 Å. The Hf(2)-Fe(1) bond length is 3.77 Å. Ta(1) is bonded in a single-bond geometry to one Hf(1) and four equivalent Hf(2) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Hf(2), four equivalent Hf(1), and four equivalent Fe(1) atoms. All Fe(1)-Fe(1) bond lengths are 3.11 Å.