data_Na2AlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   5.73
_cell_angle_alpha   99.29
_cell_angle_beta   99.29
_cell_angle_gamma   34.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AlNi
_chemical_formula_sum   'Na2 Al1 Ni1'
_cell_volume   75.26
_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
  Na  Na1  1  0.05  0.0  0.01  1.0
  Na  Na2  1  0.47  0.0  0.19  1.0
  Al  Al0  1  0.79  0.0  0.72  1.0
  Ni  Ni3  1  0.02  0.0  0.56  1.0

data_Na2AlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.82
_cell_length_c   5.73
_cell_angle_alpha   99.29
_cell_angle_beta   90.0
_cell_angle_gamma   107.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AlNi
_chemical_formula_sum   'Na2 Al1 Ni1'
_cell_volume   75.26
_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
  Na  Na0  1  0.0  0.53  0.81  1.0
  Na  Na1  1  0.0  0.95  0.99  1.0
  Al  Al2  1  0.0  0.21  0.28  1.0
  Ni  Ni3  1  0.0  0.98  0.44  1.0

Na Na Al Ni
Na2NiAl crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to four equivalent Na(2) and one Al(1) atom. There are a spread of Na(1)-Na(2) bond distances ranging from 2.14-3.63 Å. The Na(1)-Al(1) bond length is 1.90 Å. In the second Na site, Na(2) is bonded in a 11-coordinate geometry to two equivalent Na(2), four equivalent Na(1), three equivalent Ni(1), and two equivalent Al(1) atoms. Both Na(2)-Na(2) bond lengths are 2.90 Å. There are a spread of Na(2)-Ni(1) bond distances ranging from 3.11-3.67 Å. There is one shorter (3.19 Å) and one longer (3.30 Å) Na(2)-Al(1) bond length. Ni(1) is bonded in a single-bond geometry to three equivalent Na(2) and one Al(1) atom. The Ni(1)-Al(1) bond length is 1.57 Å. Al(1) is bonded in an L-shaped geometry to one Na(1), two equivalent Na(2), and one Ni(1) atom.