data_Zr2Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   5.57
_cell_length_c   8.48
_cell_angle_alpha   60.58
_cell_angle_beta   40.18
_cell_angle_gamma   79.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al3
_chemical_formula_sum   'Zr4 Al6'
_cell_volume   188.09
_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  0.17  0.21  0.77  1.0
  Zr  Zr7  1  0.47  0.75  0.77  1.0
  Zr  Zr8  1  0.06  0.72  0.16  1.0
  Zr  Zr9  1  0.58  0.24  0.16  1.0
  Al  Al0  1  0.82  0.98  0.73  1.0
  Al  Al1  1  0.41  0.49  0.12  1.0
  Al  Al2  1  0.16  0.38  0.81  1.0
  Al  Al3  1  0.48  0.58  0.81  1.0
  Al  Al4  1  0.88  0.87  0.21  1.0
  Al  Al5  1  0.57  0.07  0.21  1.0

data_Zr2Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   7.52
_cell_angle_alpha   100.76
_cell_angle_beta   100.76
_cell_angle_gamma   119.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al3
_chemical_formula_sum   'Zr4 Al6'
_cell_volume   188.09
_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  0.21  0.23  0.07  1.0
  Zr  Zr1  1  0.24  0.84  0.26  1.0
  Zr  Zr2  1  0.72  0.84  0.78  1.0
  Zr  Zr3  1  0.75  0.23  0.77  1.0
  Al  Al4  1  0.07  0.79  0.22  1.0
  Al  Al5  1  0.38  0.19  0.03  1.0
  Al  Al6  1  0.49  0.88  0.47  1.0
  Al  Al7  1  0.58  0.19  0.71  1.0
  Al  Al8  1  0.87  0.79  0.9  1.0
  Al  Al9  1  0.98  0.27  0.46  1.0

Zr Zr Zr Zr Al Al Al Al Al Al
Zr Zr Zr Zr Al Al Al Al Al Al 0 6 o o o 0 4 - - o 1 7 o o o 1 4 o o o 2 8 - o o 3 9 o o o 3 4 o o - 3 4 - - o 3 5 o o o 4 5 o o + 4 5 + + o 4 7 o o o 4 9 o + + 4 9 + + o 5 7 o o - 
Zr2Al3 is gamma plutonium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr3Al5 cluster and one ZrAl cluster. In the Zr3Al5 cluster, there are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Al(1) and one Al(3) atom. The Zr(1)-Al(1) bond length is 3.42 Å. The Zr(1)-Al(3) bond length is 1.17 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Al(1) and one Al(4) atom. The Zr(2)-Al(1) bond length is 2.86 Å. The Zr(2)-Al(4) bond length is 0.84 Å. In the third Zr site, Zr(4) is bonded in a 2-coordinate geometry to one Al(2) and one Al(6) atom. The Zr(4)-Al(2) bond length is 1.77 Å. The Zr(4)-Al(6) bond length is 0.82 Å. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Al(2) atom. The Al(1)-Al(2) bond length is 2.55 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Zr(4) and one Al(1) atom. In the third Al site, Al(3) is bonded in a single-bond geometry to one Zr(1) atom. In the fourth Al site, Al(4) is bonded in a single-bond geometry to one Zr(2) atom. In the fifth Al site, Al(6) is bonded in a single-bond geometry to one Zr(4) atom. In the ZrAl cluster, Zr(3) is bonded in a single-bond geometry to one Al(5) atom. The Zr(3)-Al(5) bond length is 1.30 Å. Al(5) is bonded in a distorted single-bond geometry to one Zr(3) atom.