data_Zr5AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5AlCu
_chemical_formula_sum   'Zr5 Al1 Cu1'
_cell_volume   149.21
_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  Zr2  1  0.18  0.18  0.0  1.0
  Zr  Zr3  1  0.0  0.18  0.2  1.0
  Zr  Zr4  1  0.18  0.0  0.2  1.0
  Zr  Zr5  1  0.0  0.18  0.66  1.0
  Zr  Zr6  1  0.18  0.0  0.66  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.93  1.0

data_Zr5AlCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr5AlCu
_chemical_formula_sum   'Zr10 Al2 Cu2'
_cell_volume   298.42
_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
  Zr  Zr0  4  0.09  0.09  0.2  1.0
  Zr  Zr1  4  0.09  0.09  0.66  1.0
  Zr  Zr2  2  0.18  0.0  -0.0  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0
  Cu  Cu4  2  0.0  0.0  0.93  1.0

Zr Zr Zr Zr Zr Al Cu
Zr5CuAl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Zr5CuAl clusters. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Cu(1) and one Al(1) atom. The Zr(1)-Cu(1) bond length is 1.24 Å. The Zr(1)-Al(1) bond length is 1.10 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Zr(2) and one Al(1) atom. The Zr(2)-Zr(2) bond length is 1.10 Å. The Zr(2)-Al(1) bond length is 1.73 Å. In the third Zr site, Zr(3) is bonded in a 2-coordinate geometry to one Zr(3) and one Cu(1) atom. The Zr(3)-Zr(3) bond length is 1.10 Å. The Zr(3)-Cu(1) bond length is 2.25 Å. Cu(1) is bonded in a distorted single-bond geometry to one Zr(1), two equivalent Zr(3), and one Al(1) atom. The Cu(1)-Al(1) bond length is 0.56 Å. Al(1) is bonded in a distorted L-shaped geometry to one Zr(1), two equivalent Zr(2), and one Cu(1) atom.