data_HfZr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Cu
_chemical_formula_sum   'Hf1 Zr2 Cu1'
_cell_volume   80.51
_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  0.59  0.59  0.69  1.0
  Zr  Zr2  1  0.0  0.0  0.86  1.0
  Zr  Zr3  1  0.59  0.59  0.21  1.0
  Cu  Cu0  1  0.0  0.0  0.02  1.0

data_HfZr2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfZr2Cu
_chemical_formula_sum   'Hf2 Zr4 Cu2'
_cell_volume   161.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.09  0.5  0.69  1.0
  Zr  Zr1  2  0.0  0.0  0.86  1.0
  Zr  Zr2  2  0.09  0.5  0.21  1.0
  Cu  Cu3  2  0.0  0.0  0.02  1.0

Hf Zr Zr Cu
Hf Zr Zr Cu 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 1 3 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 
HfZr2Cu crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a 9-coordinate geometry to four equivalent Hf(1), one Zr(2), and four equivalent Zr(1) atoms. All Hf(1)-Hf(1) bond lengths are 3.19 Å. The Hf(1)-Zr(2) bond length is 3.77 Å. There are a spread of Hf(1)-Zr(1) bond distances ranging from 2.28-3.01 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to four equivalent Hf(1) and one Cu(1) atom. The Zr(1)-Cu(1) bond length is 1.21 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Hf(1) and three equivalent Cu(1) atoms. There is one shorter (2.40 Å) and two longer (2.78 Å) Zr(2)-Cu(1) bond lengths. Cu(1) is bonded in a distorted single-bond geometry to one Zr(1) and three equivalent Zr(2) atoms.