data_ZrAl5Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl5Ni4
_chemical_formula_sum   'Zr1 Al5 Ni4'
_cell_volume   138.98
_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  Zr9  1  0.51  0.51  0.0  1.0
  Al  Al0  1  0.63  0.04  0.41  1.0
  Al  Al1  1  0.39  0.98  0.41  1.0
  Al  Al2  1  0.98  0.63  0.41  1.0
  Al  Al3  1  0.04  0.39  0.41  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.06  0.52  0.0  1.0
  Ni  Ni6  1  0.96  0.5  0.0  1.0
  Ni  Ni7  1  0.5  0.06  0.0  1.0
  Ni  Ni8  1  0.52  0.96  0.0  1.0

data_ZrAl5Ni4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl5Ni4
_chemical_formula_sum   'Zr1 Al5 Ni4'
_cell_volume   138.98
_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  Zr0  1  0.0  0.51  0.51  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.41  0.04  0.39  1.0
  Al  Al3  1  0.41  0.39  0.98  1.0
  Al  Al4  1  0.41  0.63  0.04  1.0
  Al  Al5  1  0.41  0.98  0.63  1.0
  Ni  Ni6  1  0.0  0.06  0.52  1.0
  Ni  Ni7  1  0.0  0.5  0.06  1.0
  Ni  Ni8  1  0.0  0.52  0.96  1.0
  Ni  Ni9  1  0.0  0.96  0.5  1.0

Zr Al Al Al Al Al Ni Ni Ni Ni
ZrNi4Al5 crystallizes in the triclinic P1 space group. Zr(1) is bonded to two equivalent Zr(1), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form distorted corner-sharing ZrZr2Ni4 octahedra. The corner-sharing octahedra are not tilted. Both Zr(1)-Zr(1) bond lengths are 2.82 Å. The Zr(1)-Ni(1) bond length is 3.14 Å. The Zr(1)-Ni(2) bond length is 3.14 Å. The Zr(1)-Ni(3) bond length is 3.14 Å. The Zr(1)-Ni(4) bond length is 3.14 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Zr(1), one Ni(2), two equivalent Al(3), and two equivalent Al(4) atoms. The Ni(1)-Ni(2) bond length is 0.77 Å. There is one shorter (1.52 Å) and one longer (1.94 Å) Ni(1)-Al(3) bond length. There is one shorter (1.49 Å) and one longer (1.91 Å) Ni(1)-Al(4) bond length. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Zr(1), one Ni(1), two equivalent Al(3), and two equivalent Al(4) atoms. There is one shorter (1.49 Å) and one longer (1.91 Å) Ni(2)-Al(3) bond length. There is one shorter (1.52 Å) and one longer (1.94 Å) Ni(2)-Al(4) bond length. In the third Ni site, Ni(3) is bonded in a distorted single-bond geometry to one Zr(1), one Ni(4), two equivalent Al(1), and two equivalent Al(2) atoms. The Ni(3)-Ni(4) bond length is 0.77 Å. There is one shorter (1.49 Å) and one longer (1.91 Å) Ni(3)-Al(1) bond length. There is one shorter (1.52 Å) and one longer (1.94 Å) Ni(3)-Al(2) bond length. In the fourth Ni site, Ni(4) is bonded in a distorted single-bond geometry to one Zr(1), one Ni(3), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (1.52 Å) and one longer (1.94 Å) Ni(4)-Al(1) bond length. There is one shorter (1.49 Å) and one longer (1.91 Å) Ni(4)-Al(2) bond length. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to two equivalent Ni(3), two equivalent Ni(4), one Al(2), and two equivalent Al(5) atoms. The Al(1)-Al(2) bond length is 1.78 Å. There is one shorter (2.84 Å) and one longer (3.08 Å) Al(1)-Al(5) bond length. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to two equivalent Ni(3), two equivalent Ni(4), one Al(1), and one Al(5) atom. The Al(2)-Al(5) bond length is 2.97 Å. In the third Al site, Al(3) is bonded in a 5-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), one Al(4), and two equivalent Al(5) atoms. The Al(3)-Al(4) bond length is 1.78 Å. There is one shorter (2.82 Å) and one longer (3.07 Å) Al(3)-Al(5) bond length. In the fourth Al site, Al(4) is bonded in a 5-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), one Al(3), and one Al(5) atom. The Al(4)-Al(5) bond length is 2.98 Å. In the fifth Al site, Al(5) is bonded in a 8-coordinate geometry to one Al(2), one Al(4), two equivalent Al(1), two equivalent Al(3), and two equivalent Al(5) atoms. Both Al(5)-Al(5) bond lengths are 2.82 Å.