data_ZrAlCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   150.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlCu4
_chemical_formula_sum   'Zr2 Al2 Cu8'
_cell_volume   174.89
_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  Zr10  1  0.91  0.73  0.73  1.0
  Zr  Zr11  1  0.91  0.27  0.58  1.0
  Al  Al0  1  0.91  0.6  0.73  1.0
  Al  Al1  1  0.91  0.4  0.58  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.15  1.0
  Cu  Cu4  1  0.91  0.84  0.91  1.0
  Cu  Cu5  1  0.91  0.16  0.76  1.0
  Cu  Cu6  1  0.91  0.84  0.54  1.0
  Cu  Cu7  1  0.91  0.16  0.39  1.0
  Cu  Cu8  1  0.91  0.07  0.73  1.0
  Cu  Cu9  1  0.91  0.93  0.58  1.0

data_ZrAlCu4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   6.3
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   104.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlCu4
_chemical_formula_sum   'Zr2 Al2 Cu8'
_cell_volume   174.89
_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  Zr0  1  0.27  0.42  0.36  1.0
  Zr  Zr1  1  0.73  0.27  0.82  1.0
  Al  Al2  1  0.4  0.42  0.49  1.0
  Al  Al3  1  0.6  0.27  0.69  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.85  0.0  1.0
  Cu  Cu6  1  0.07  0.27  0.17  1.0
  Cu  Cu7  1  0.16  0.24  0.25  1.0
  Cu  Cu8  1  0.16  0.61  0.25  1.0
  Cu  Cu9  1  0.84  0.09  0.94  1.0
  Cu  Cu10  1  0.84  0.46  0.94  1.0
  Cu  Cu11  1  0.93  0.42  0.02  1.0

Zr Zr Al Al Cu Cu Cu Cu Cu Cu Cu Cu
AlCu4Zr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrCu3Al cluster and one ZrCu5Al cluster. In the ZrCu3Al cluster, Zr(2) is bonded in a trigonal planar geometry to one Cu(4), one Cu(6), and one Al(2) atom. The Zr(2)-Cu(4) bond length is 1.42 Å. The Zr(2)-Cu(6) bond length is 1.42 Å. The Zr(2)-Al(2) bond length is 1.03 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(4) is bonded in a water-like geometry to one Zr(2) and one Cu(7,8) atom. The Cu(4)-Cu(7,8) bond length is 0.64 Å. In the second Cu site, Cu(6) is bonded in a single-bond geometry to one Zr(2) atom. In the third Cu site, Cu(7,8) is bonded in a 1-coordinate geometry to one Cu(4) atom. Al(2) is bonded in a single-bond geometry to one Zr(2) atom. In the ZrCu5Al cluster, Zr(1) is bonded in a trigonal planar geometry to one Cu(3), one Cu(5), and one Al(1) atom. The Zr(1)-Cu(3) bond length is 1.42 Å. The Zr(1)-Cu(5) bond length is 1.42 Å. The Zr(1)-Al(1) bond length is 1.03 Å. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one Cu(3) atom. The Cu(1)-Cu(2) bond length is 0.95 Å. The Cu(1)-Cu(3) bond length is 0.88 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one Cu(1) atom. In the third Cu site, Cu(3) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one Cu(1) atom. In the fourth Cu site, Cu(5) is bonded in a water-like geometry to one Zr(1) and one Cu(7,8) atom. The Cu(5)-Cu(7,8) bond length is 0.64 Å. In the fifth Cu site, Cu(7,8) is bonded in a 1-coordinate geometry to one Cu(4) atom. Al(1) is bonded in a single-bond geometry to one Zr(1) atom.