data_HfTa2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   4.85
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   95.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Sb
_chemical_formula_sum   'Hf1 Ta2 Sb1'
_cell_volume   80.6
_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  0.36  0.42  0.7  1.0
  Ta  Ta2  1  0.19  0.42  0.16  1.0
  Ta  Ta3  1  0.24  0.0  0.24  1.0
  Sb  Sb1  1  0.1  0.0  0.98  1.0

data_HfTa2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.85
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   95.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Sb
_chemical_formula_sum   'Hf1 Ta2 Sb1'
_cell_volume   80.6
_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  0.36  0.42  0.7  1.0
  Ta  Ta1  1  0.19  0.42  0.16  1.0
  Ta  Ta2  1  0.24  0.0  0.24  1.0
  Sb  Sb3  1  0.1  0.0  0.98  1.0

Hf Ta Ta Sb
Hf Ta Ta Sb 0 2 o o o 0 3 o o o 0 3 o + o 0 3 + o o 0 1 o o o 0 1 o o + 0 1 + o + 0 0 + o o 1 3 o o - 1 2 o o o 2 3 o o - 
HfTa2Sb crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 2-coordinate geometry to three equivalent Ta(1) and one Sb(1) atom. There are a spread of Hf(1)-Ta(1) bond distances ranging from 2.57-3.38 Å. The Hf(1)-Sb(1) bond length is 2.70 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 9-coordinate geometry to three equivalent Hf(1), two equivalent Ta(1), two equivalent Ta(2), and two equivalent Sb(1) atoms. Both Ta(1)-Ta(1) bond lengths are 3.09 Å. There is one shorter (2.11 Å) and one longer (2.83 Å) Ta(1)-Ta(2) bond length. There is one shorter (2.29 Å) and one longer (2.97 Å) Ta(1)-Sb(1) bond length. In the second Ta site, Ta(2) is bonded in a single-bond geometry to two equivalent Ta(1) and one Sb(1) atom. The Ta(2)-Sb(1) bond length is 1.46 Å. Sb(1) is bonded in a distorted single-bond geometry to one Hf(1), one Ta(2), and two equivalent Ta(1) atoms.