data_NaLiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiNi2
_chemical_formula_sum   'Na1 Li1 Ni2'
_cell_volume   62.09
_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  0.39  0.39  0.25  1.0
  Li  Li0  1  0.0  0.0  0.47  1.0
  Ni  Ni2  1  0.0  0.0  0.46  1.0
  Ni  Ni3  1  0.39  0.39  0.8  1.0

data_NaLiNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLiNi2
_chemical_formula_sum   'Na2 Li2 Ni4'
_cell_volume   124.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.39  0.0  0.25  1.0
  Li  Li1  2  0.0  0.0  0.47  1.0
  Ni  Ni2  2  0.0  0.0  0.46  1.0
  Ni  Ni3  2  0.39  0.0  0.8  1.0

Na Li Ni Ni
NaLiNi2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 1-coordinate geometry to one Ni(1) and one Ni(2) atom. The Na(1)-Ni(1) bond length is 2.31 Å. The Na(1)-Ni(2) bond length is 3.52 Å. Li(1) is bonded in a single-bond geometry to one Ni(1) and one Ni(2) atom. The Li(1)-Ni(1) bond length is 0.07 Å. The Li(1)-Ni(2) bond length is 3.10 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Na(1) and one Li(1) atom. In the second Ni site, Ni(2) is bonded to one Na(1), one Li(1), and four equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing NiNaLiNi4 octahedra. The corner-sharing octahedra are not tilted. All Ni(2)-Ni(2) bond lengths are 2.79 Å.