data_Hf2TaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.93
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   95.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaSb
_chemical_formula_sum   'Hf2 Ta1 Sb1'
_cell_volume   84.65
_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  Hf0  1  0.38  0.46  0.03  1.0
  Hf  Hf1  1  0.23  0.46  0.44  1.0
  Ta  Ta3  1  0.31  0.0  0.74  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_Hf2TaSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.93
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   95.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaSb
_chemical_formula_sum   'Hf2 Ta1 Sb1'
_cell_volume   84.65
_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  Hf0  1  0.23  0.46  0.44  1.0
  Hf  Hf1  1  0.38  0.46  0.03  1.0
  Ta  Ta2  1  0.31  0.0  0.74  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

Hf Hf Ta Sb
Hf Hf Ta Sb 0 3 o o o 0 3 o + o 0 3 + o o 0 2 o o - 0 2 o + - 0 1 o o o 0 0 + o o 1 2 o o o 2 3 o o + 
Hf2TaSb crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 11-coordinate geometry to two equivalent Hf(1), three equivalent Hf(2), two equivalent Ta(1), and four equivalent Sb(1) atoms. Both Hf(1)-Hf(1) bond lengths are 3.14 Å. There are a spread of Hf(1)-Hf(2) bond distances ranging from 2.34-3.33 Å. There is one shorter (2.80 Å) and one longer (3.10 Å) Hf(1)-Ta(1) bond length. There are a spread of Hf(1)-Sb(1) bond distances ranging from 2.58-3.29 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to three equivalent Hf(1) and two equivalent Ta(1) atoms. There is one shorter (2.80 Å) and one longer (3.10 Å) Hf(2)-Ta(1) bond length. Ta(1) is bonded in a 1-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and one Sb(1) atom. The Ta(1)-Sb(1) bond length is 1.82 Å. Sb(1) is bonded in a 1-coordinate geometry to four equivalent Hf(1) and one Ta(1) atom.