data_AlNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   2.61
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi3
_chemical_formula_sum   'Al1 Ni3'
_cell_volume   45.37
_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
  Ni  Ni1  1  0.81  0.0  0.03  1.0
  Ni  Ni2  1  0.0  0.0  0.34  1.0
  Ni  Ni3  1  0.81  0.0  0.65  1.0

data_AlNi3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.61
_cell_length_b   2.61
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlNi3
_chemical_formula_sum   'Al1 Ni3'
_cell_volume   45.4
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ni  Ni1  1  0.0  0.0  0.34  1.0
  Ni  Ni2  1  0.81  0.0  0.03  1.0
  Ni  Ni3  1  0.81  0.0  0.65  1.0

Al Ni Ni Ni
Ni3Al crystallizes in the monoclinic Pm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Ni(2) and one Al(1) atom. The Ni(1)-Ni(2) bond length is 2.15 Å. The Ni(1)-Al(1) bond length is 0.53 Å. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Ni(1), one Ni(3), four equivalent Ni(2), and one Al(1) atom. The Ni(2)-Ni(3) bond length is 2.15 Å. All Ni(2)-Ni(2) bond lengths are 2.61 Å. The Ni(2)-Al(1) bond length is 2.27 Å. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to one Ni(2), four equivalent Ni(3), and one Al(1) atom. All Ni(3)-Ni(3) bond lengths are 2.61 Å. The Ni(3)-Al(1) bond length is 2.37 Å. Al(1) is bonded in a single-bond geometry to one Ni(1), one Ni(2), and one Ni(3) atom.