data_ZrZn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   148.83
_cell_angle_beta   129.27
_cell_angle_gamma   60.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn2Cu
_chemical_formula_sum   'Zr1 Zn2 Cu1'
_cell_volume   65.38
_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
  Zr  Zr3  1  0.0  0.0  0.73  1.0
  Zn  Zn1  1  0.0  0.35  0.6  1.0
  Zn  Zn2  1  0.47  0.0  0.13  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_ZrZn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.7
_cell_length_c   5.48
_cell_angle_alpha   115.36
_cell_angle_beta   105.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn2Cu
_chemical_formula_sum   'Zr1 Zn2 Cu1'
_cell_volume   65.38
_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
  Zr  Zr0  1  0.0  0.73  0.73  1.0
  Zn  Zn1  1  0.0  0.13  0.65  1.0
  Zn  Zn2  1  0.65  0.25  0.25  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Zr Zn Zn Cu
ZrCuZn2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one Cu(1), one Zn(1), and two equivalent Zn(2) atoms. The Zr(1)-Cu(1) bond length is 1.49 Å. The Zr(1)-Zn(1) bond length is 2.52 Å. There is one shorter (2.08 Å) and one longer (2.68 Å) Zr(1)-Zn(2) bond length. Cu(1) is bonded in a 1-coordinate geometry to one Zr(1), one Zn(2), and two equivalent Zn(1) atoms. The Cu(1)-Zn(2) bond length is 2.22 Å. There is one shorter (1.94 Å) and one longer (2.05 Å) Cu(1)-Zn(1) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one Zr(1), two equivalent Cu(1), and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 2.48 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), one Cu(1), one Zn(1), and two equivalent Zn(2) atoms. Both Zn(2)-Zn(2) bond lengths are 2.95 Å.