data_Al7Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32
_cell_length_b   9.32
_cell_length_c   9.32
_cell_angle_alpha   160.54
_cell_angle_beta   152.34
_cell_angle_gamma   34.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al7Ni
_chemical_formula_sum   'Al7 Ni1'
_cell_volume   125.02
_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
  Al  Al0  1  0.0  0.23  0.23  1.0
  Al  Al1  1  0.0  0.0  0.36  1.0
  Al  Al2  1  0.0  0.23  0.68  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.57  0.0  0.23  1.0
  Al  Al5  1  0.0  0.0  0.45  1.0
  Al  Al6  1  0.57  0.0  0.68  1.0
  Ni  Ni7  1  0.0  0.0  0.91  1.0

data_Al7Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.45
_cell_length_c   9.32
_cell_angle_alpha   103.83
_cell_angle_beta   99.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al7Ni
_chemical_formula_sum   'Al7 Ni1'
_cell_volume   125.02
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.23  0.65  1.0
  Al  Al2  1  0.0  0.36  0.36  1.0
  Al  Al3  1  0.0  0.45  0.45  1.0
  Al  Al4  1  0.0  0.68  0.11  1.0
  Al  Al5  1  0.77  -0.0  0.0  1.0
  Al  Al6  1  0.77  0.45  0.45  1.0
  Ni  Ni7  1  0.0  0.91  0.91  1.0

Al Al Al Al Al Al Al Ni
NiAl7 crystallizes in the triclinic P1 space group. Ni(1) is bonded in a single-bond geometry to one Al(4), one Al(5), and one Al(7) atom. The Ni(1)-Al(4) bond length is 0.84 Å. The Ni(1)-Al(5) bond length is 3.06 Å. The Ni(1)-Al(7) bond length is 2.30 Å. There are seven inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Al(4) and two equivalent Al(7) atoms. The Al(1)-Al(4) bond length is 0.72 Å. There is one shorter (1.99 Å) and one longer (3.01 Å) Al(1)-Al(7) bond length. In the second Al site, Al(2) is bonded in a single-bond geometry to one Al(6) and one Al(7) atom. The Al(2)-Al(6) bond length is 0.84 Å. The Al(2)-Al(7) bond length is 3.06 Å. In the third Al site, Al(3) is bonded in a single-bond geometry to one Al(5) and one Al(6) atom. The Al(3)-Al(5) bond length is 2.32 Å. The Al(3)-Al(6) bond length is 0.72 Å. In the fourth Al site, Al(4) is bonded in a distorted water-like geometry to one Ni(1), one Al(1), and two equivalent Al(7) atoms. There is one shorter (1.92 Å) and one longer (2.96 Å) Al(4)-Al(7) bond length. In the fifth Al site, Al(5) is bonded in a 3-coordinate geometry to one Ni(1), one Al(3), and one Al(6) atom. The Al(5)-Al(6) bond length is 2.30 Å. In the sixth Al site, Al(6) is bonded in a water-like geometry to one Al(2), one Al(3), and one Al(5) atom. In the seventh Al site, Al(7) is bonded in a 8-coordinate geometry to one Ni(1), one Al(2), two equivalent Al(1), two equivalent Al(4), and two equivalent Al(7) atoms. Both Al(7)-Al(7) bond lengths are 3.15 Å.