data_AlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi
_chemical_formula_sum   'Al4 Ni4'
_cell_volume   104.79
_cell_formula_units_Z   4
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  0.46  0.0  0.0  1.0
  Al  Al1  1  0.0  0.48  0.48  1.0
  Al  Al2  1  0.48  0.0  0.0  1.0
  Al  Al3  1  0.0  0.46  0.48  1.0
  Ni  Ni4  1  0.48  0.97  0.0  1.0
  Ni  Ni5  1  0.97  0.46  0.48  1.0
  Ni  Ni6  1  0.97  0.48  0.48  1.0
  Ni  Ni7  1  0.46  0.97  0.0  1.0

data_AlNi
_symmetry_space_group_name_H-M   Ama2
_cell_length_a   2.97
_cell_length_b   8.4
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   40
_chemical_formula_structural   AlNi
_chemical_formula_sum   'Al8 Ni8'
_cell_volume   209.58
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x+1/2, y, z'
  4  'x+1/2, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  4  0.25  0.26  0.74  1.0
  Al  Al1  4  0.25  0.27  0.73  1.0
  Ni  Ni2  4  0.25  0.24  0.73  1.0
  Ni  Ni3  4  0.25  0.26  0.71  1.0

Al Al Al Al Ni Ni Ni Ni
Al Al Al Al Ni Ni Ni Ni 0 7 o - o 0 2 o o o 1 6 - o o 1 3 o o o 2 4 o - o 3 5 - o o 4 7 o o o 5 6 o o o 
NiAl crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four NiAl clusters. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted L-shaped geometry to one Ni(2) and one Al(2) atom. The Ni(1)-Ni(2) bond length is 0.18 Å. The Ni(1)-Al(2) bond length is 0.18 Å. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to one Ni(1) and one Al(1) atom. The Ni(2)-Al(1) bond length is 0.18 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted L-shaped geometry to one Ni(2) and one Al(2) atom. The Al(1)-Al(2) bond length is 0.18 Å. In the second Al site, Al(2) is bonded in a distorted L-shaped geometry to one Ni(1) and one Al(1) atom.