data_Zr2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al
_chemical_formula_sum   'Zr6 Al3'
_cell_volume   191.74
_cell_formula_units_Z   3
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  0.21  0.0  0.74  1.0
  Zr  Zr4  1  0.9  0.91  0.74  1.0
  Zr  Zr5  1  0.89  0.0  0.74  1.0
  Zr  Zr6  1  0.88  0.0  0.0  1.0
  Zr  Zr7  1  0.56  0.23  0.0  1.0
  Zr  Zr8  1  0.55  0.69  0.0  1.0
  Al  Al0  1  0.0  0.61  0.74  1.0
  Al  Al1  1  0.99  0.31  0.74  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0

data_Zr2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al
_chemical_formula_sum   'Zr6 Al3'
_cell_volume   191.74
_cell_formula_units_Z   3
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  0.0  0.55  0.69  1.0
  Zr  Zr1  1  0.0  0.56  0.23  1.0
  Zr  Zr2  1  0.0  0.88  0.0  1.0
  Zr  Zr3  1  0.74  0.21  0.0  1.0
  Zr  Zr4  1  0.74  0.89  0.0  1.0
  Zr  Zr5  1  0.74  0.9  0.91  1.0
  Al  Al6  1  0.0  0.0  0.0  1.0
  Al  Al7  1  0.74  0.0  0.61  1.0
  Al  Al8  1  0.74  0.99  0.31  1.0

Zr Zr Zr Zr Zr Zr Al Al Al
Zr Zr Zr Zr Zr Zr Al Al Al 0 1 - - o 0 8 o o + 0 4 o o + 0 4 o o o 0 6 o - o 1 2 o + o 1 5 o o + 1 6 + o o 2 3 o o + 2 5 o - + 2 7 o o o 3 8 + o o 3 5 o - o 3 7 o o - 4 5 o o o 4 6 + o - 4 7 o o - 4 4 o o + 6 7 - o o 7 8 + o + 
Zr2Al crystallizes in the triclinic P1 space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Zr(5), one Al(1), and one Al(3) atom. The Zr(1)-Zr(5) bond length is 2.64 Å. The Zr(1)-Al(1) bond length is 2.69 Å. The Zr(1)-Al(3) bond length is 1.89 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Zr(3), one Zr(6), one Al(1), and one Al(3) atom. The Zr(2)-Zr(3) bond length is 0.78 Å. The Zr(2)-Zr(6) bond length is 2.58 Å. The Zr(2)-Al(1) bond length is 2.90 Å. The Zr(2)-Al(3) bond length is 1.20 Å. In the third Zr site, Zr(3) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(4), and one Al(2) atom. The Zr(3)-Zr(4) bond length is 0.92 Å. The Zr(3)-Al(2) bond length is 2.11 Å. In the fourth Zr site, Zr(4) is bonded in a distorted L-shaped geometry to one Zr(3), one Zr(6), and one Al(3) atom. The Zr(4)-Zr(6) bond length is 2.56 Å. The Zr(4)-Al(3) bond length is 0.95 Å. In the fifth Zr site, Zr(5) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(6), one Al(1), and one Al(2) atom. The Zr(5)-Zr(6) bond length is 3.71 Å. The Zr(5)-Al(1) bond length is 3.44 Å. The Zr(5)-Al(2) bond length is 3.33 Å. In the sixth Zr site, Zr(6) is bonded in a 5-coordinate geometry to one Zr(2), one Zr(4), one Zr(5), and two equivalent Zr(6) atoms. Both Zr(6)-Zr(6) bond lengths are 3.47 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Zr(5), and one Al(2) atom. The Al(1)-Al(2) bond length is 2.41 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Zr(3), one Zr(5), and one Al(1) atom. In the third Al site, Al(3) is bonded in a 1-coordinate geometry to one Zr(1), one Zr(2), and one Zr(4) atom.