data_Zr3Al2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al2Cu
_chemical_formula_sum   'Zr3 Al2 Cu1'
_cell_volume   131.51
_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
  Zr  Zr3  1  0.62  0.39  0.49  1.0
  Zr  Zr4  1  0.38  0.39  0.49  1.0
  Zr  Zr5  1  0.76  0.0  0.49  1.0
  Al  Al0  1  0.76  0.59  0.0  1.0
  Al  Al1  1  0.0  0.19  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Zr3Al2Cu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.52
_cell_length_b   4.99
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr3Al2Cu
_chemical_formula_sum   'Zr3 Al2 Cu1'
_cell_volume   131.51
_cell_formula_units_Z   1
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  1  0.38  0.5  0.39  1.0
  Zr  Zr1  1  0.62  0.5  0.39  1.0
  Zr  Zr2  1  0.76  0.5  0.0  1.0
  Al  Al3  1  0.0  0.0  0.19  1.0
  Al  Al4  1  0.76  0.0  0.59  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0

Zr Zr Zr Al Al Cu
Zr3CuAl2 crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Zr(2), two equivalent Zr(3), and two equivalent Al(1) atoms. The Zr(1)-Zr(2) bond length is 1.33 Å. There is one shorter (2.61 Å) and one longer (3.06 Å) Zr(1)-Zr(3) bond length. There is one shorter (2.66 Å) and one longer (2.71 Å) Zr(1)-Al(1) bond length. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Zr(1) and two equivalent Zr(3) atoms. There is one shorter (2.95 Å) and one longer (3.00 Å) Zr(2)-Zr(3) bond length. In the third Zr site, Zr(3) is bonded in a 10-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Cu(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.80 Å) and one longer (2.85 Å) Zr(3)-Cu(1) bond length. There is one shorter (3.34 Å) and one longer (3.38 Å) Zr(3)-Al(1) bond length. There is one shorter (2.75 Å) and one longer (2.80 Å) Zr(3)-Al(2) bond length. Cu(1) is bonded in a distorted single-bond geometry to two equivalent Zr(3), one Al(1), and one Al(2) atom. The Cu(1)-Al(1) bond length is 1.96 Å. The Cu(1)-Al(2) bond length is 1.02 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), and one Cu(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to two equivalent Zr(3) and one Cu(1) atom.