data_Zr2AlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   7.59
_cell_angle_alpha   114.38
_cell_angle_beta   114.38
_cell_angle_gamma   55.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlCu2
_chemical_formula_sum   'Zr4 Al2 Cu4'
_cell_volume   172.55
_cell_formula_units_Z   2
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  Zr6  1  0.74  0.57  0.56  1.0
  Zr  Zr7  1  0.78  0.57  0.51  1.0
  Zr  Zr8  1  0.56  0.43  0.15  1.0
  Zr  Zr9  1  0.51  0.43  0.2  1.0
  Al  Al0  1  0.03  0.34  0.68  1.0
  Al  Al1  1  0.26  0.66  0.03  1.0
  Cu  Cu2  1  0.01  0.66  0.42  1.0
  Cu  Cu3  1  0.06  0.66  0.94  1.0
  Cu  Cu4  1  0.28  0.34  0.3  1.0
  Cu  Cu5  1  0.24  0.34  0.77  1.0

data_Zr2AlCu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.22
_cell_length_b   5.57
_cell_length_c   7.33
_cell_angle_alpha   70.59
_cell_angle_beta   69.13
_cell_angle_gamma   62.05
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2AlCu2
_chemical_formula_sum   'Zr4 Al2 Cu4'
_cell_volume   172.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.43  0.45  0.2  1.0
  Zr  Zr1  2  0.43  0.56  0.15  1.0
  Al  Al2  2  0.34  0.59  0.68  1.0
  Cu  Cu3  2  0.34  0.49  0.58  1.0
  Cu  Cu4  2  0.34  0.97  0.06  1.0

Zr Zr Zr Zr Al Al Cu Cu Cu Cu
Zr2Cu2Al is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Zr2Cu2Al cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted water-like geometry to one Zr(2) and one Al(1) atom. The Zr(1)-Zr(2) bond length is 0.56 Å. The Zr(1)-Al(1) bond length is 1.59 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Zr(1) and one Cu(1) atom. The Zr(2)-Cu(1) bond length is 2.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Zr(2) and one Cu(1) atom. The Cu(1)-Cu(1) bond length is 1.78 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Al(1) atom. The Cu(2)-Al(1) bond length is 1.05 Å. Al(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Cu(2) atom.