data_Hf2NbCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.76
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   98.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NbCu
_chemical_formula_sum   'Hf2 Nb1 Cu1'
_cell_volume   75.31
_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  0.29  0.38  0.83  1.0
  Hf  Hf2  1  0.1  0.0  0.63  1.0
  Nb  Nb3  1  0.73  0.38  0.39  1.0
  Cu  Cu0  1  0.62  0.0  0.08  1.0

data_Hf2NbCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.76
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   98.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NbCu
_chemical_formula_sum   'Hf2 Nb1 Cu1'
_cell_volume   75.31
_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  0.1  0.0  0.63  1.0
  Hf  Hf1  1  0.29  0.38  0.83  1.0
  Nb  Nb2  1  0.73  0.38  0.39  1.0
  Cu  Cu3  1  0.62  0.0  0.08  1.0

Hf Hf Nb Cu
Hf Hf Nb Cu 0 1 o o o 0 3 o o + 0 2 o o + 0 2 o o o 0 2 - o o 1 2 - o o 1 2 o o o 1 3 o o + 1 3 - o + 2 3 o o o 
Hf2NbCu crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Hf(2) and three equivalent Cu(1) atoms. The Hf(1)-Hf(2) bond length is 2.13 Å. There are a spread of Hf(1)-Cu(1) bond distances ranging from 2.36-3.33 Å. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to one Hf(1), one Nb(1), and four equivalent Cu(1) atoms. The Hf(2)-Nb(1) bond length is 2.39 Å. There are a spread of Hf(2)-Cu(1) bond distances ranging from 2.65-3.47 Å. Nb(1) is bonded in a 2-coordinate geometry to one Hf(2) and two equivalent Cu(1) atoms. There is one shorter (2.40 Å) and one longer (3.36 Å) Nb(1)-Cu(1) bond length. Cu(1) is bonded in a 11-coordinate geometry to three equivalent Hf(1), four equivalent Hf(2), two equivalent Nb(1), and two equivalent Cu(1) atoms. Both Cu(1)-Cu(1) bond lengths are 3.06 Å.