data_HfCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2
_chemical_formula_sum   'Hf4 Cu8'
_cell_volume   227.87
_cell_formula_units_Z   4
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  Hf8  1  0.0  0.0  0.0  1.0
  Hf  Hf9  1  0.0  0.05  0.05  1.0
  Hf  Hf10  1  0.05  0.0  0.05  1.0
  Hf  Hf11  1  0.05  0.05  0.0  1.0
  Cu  Cu0  1  0.67  0.73  0.43  1.0
  Cu  Cu1  1  0.67  0.43  0.38  1.0
  Cu  Cu2  1  0.38  0.67  0.43  1.0
  Cu  Cu3  1  0.38  0.38  0.38  1.0
  Cu  Cu4  1  0.73  0.73  0.73  1.0
  Cu  Cu5  1  0.73  0.43  0.67  1.0
  Cu  Cu6  1  0.43  0.67  0.73  1.0
  Cu  Cu7  1  0.43  0.38  0.67  1.0

data_HfCu2
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.64
_cell_length_b   8.64
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   HfCu2
_chemical_formula_sum   'Hf12 Cu24'
_cell_volume   683.6
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.02  0.98  0.04  1.0
  Hf  Hf1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  9  0.06  0.18  0.61  1.0
  Cu  Cu3  9  0.18  0.12  0.5  1.0
  Cu  Cu4  3  0.0  0.0  0.38  1.0
  Cu  Cu5  3  0.0  0.0  0.73  1.0

Hf Hf Hf Hf Cu Cu Cu Cu Cu Cu Cu Cu
Hf Hf Hf Hf Cu Cu Cu Cu Cu Cu Cu Cu 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 4 6 o o o 4 5 o o o 4 8 o o o 5 7 o o o 5 9 o o o 6 7 o o o 6 10 o o o 7 11 o o o 8 10 o o o 8 9 o o o 9 11 o o o 10 11 o o o 
HfCu2 crystallizes in the trigonal R3 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to three equivalent Hf(2) and one Cu(4) atom. All Hf(1)-Hf(2) bond lengths are 0.47 Å. The Hf(1)-Cu(4) bond length is 2.89 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one Hf(1), two equivalent Hf(2), and one Cu(2) atom. Both Hf(2)-Hf(2) bond lengths are 0.47 Å. The Hf(2)-Cu(2) bond length is 3.66 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Cu(4) and two equivalent Cu(2) atoms. The Cu(1)-Cu(4) bond length is 1.81 Å. Both Cu(1)-Cu(2) bond lengths are 1.81 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Hf(2), one Cu(3), and two equivalent Cu(1) atoms. The Cu(2)-Cu(3) bond length is 1.81 Å. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to three equivalent Cu(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one Hf(1) and three equivalent Cu(1) atoms.