data_HfCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   3.28
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu3
_chemical_formula_sum   'Hf1 Cu3'
_cell_volume   57.18
_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  Hf3  1  0.0  0.0  0.04  1.0
  Cu  Cu0  1  0.44  0.64  0.29  1.0
  Cu  Cu1  1  0.44  0.64  0.78  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_HfCu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   3.28
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu3
_chemical_formula_sum   'Hf1 Cu3'
_cell_volume   57.18
_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  0.0  0.0  0.04  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.44  0.64  0.29  1.0
  Cu  Cu3  1  0.44  0.64  0.78  1.0

Hf Cu Cu Cu
Hf Cu Cu Cu 0 3 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 2 o - - 0 2 - - - 1 3 o o o 1 3 o + o 1 3 + + o 1 1 + o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + + 2 3 + + + 
HfCu3 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a single-bond geometry to one Cu(3) and two equivalent Cu(1) atoms. The Hf(1)-Cu(3) bond length is 0.22 Å. There is one shorter (2.30 Å) and one longer (2.52 Å) Hf(1)-Cu(1) bond length. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1) and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 3.02 Å. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Cu(1), two equivalent Cu(2), and four equivalent Cu(3) atoms. Both Cu(2)-Cu(2) bond lengths are 2.87 Å. There are a spread of Cu(2)-Cu(3) bond distances ranging from 2.17-2.95 Å. In the third Cu site, Cu(3) is bonded in a single-bond geometry to one Hf(1) and four equivalent Cu(2) atoms.