data_HfCu2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   136.32
_cell_angle_beta   136.32
_cell_angle_gamma   63.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Sb
_chemical_formula_sum   'Hf1 Cu2 Sb1'
_cell_volume   69.8
_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  Hf2  1  0.97  0.0  0.25  1.0
  Cu  Cu0  1  0.0  0.97  0.25  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.5  1.0

data_HfCu2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.29
_cell_angle_alpha   111.84
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Sb
_chemical_formula_sum   'Hf1 Cu2 Sb1'
_cell_volume   69.8
_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  0.75  0.0  0.72  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.72  0.97  0.72  1.0
  Sb  Sb3  1  0.5  0.0  0.5  1.0

Hf Cu Cu Sb
HfCu2Sb crystallizes in the triclinic P1 space group. Hf(1) is bonded in a single-bond geometry to one Cu(1), two equivalent Cu(2), and two equivalent Sb(1) atoms. The Hf(1)-Cu(1) bond length is 0.17 Å. There is one shorter (1.45 Å) and one longer (3.64 Å) Hf(1)-Cu(2) bond length. There is one shorter (1.21 Å) and one longer (3.55 Å) Hf(1)-Sb(1) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Hf(1), one Cu(2), and one Sb(1) atom. The Cu(1)-Cu(2) bond length is 1.45 Å. The Cu(1)-Sb(1) bond length is 1.21 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to two equivalent Hf(1), one Cu(1), and one Sb(1) atom. The Cu(2)-Sb(1) bond length is 2.64 Å. Sb(1) is bonded in a 4-coordinate geometry to two equivalent Hf(1), one Cu(1), and one Cu(2) atom.