data_Li2NiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NiCl
_chemical_formula_sum   'Li2 Ni1 Cl1'
_cell_volume   54.88
_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
  Li  Li1  1  0.35  0.66  0.53  1.0
  Li  Li2  1  0.35  0.34  0.53  1.0
  Ni  Ni3  1  0.7  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Li2NiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.28
_cell_length_c   4.28
_cell_angle_alpha   101.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NiCl
_chemical_formula_sum   'Li2 Ni1 Cl1'
_cell_volume   54.88
_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
  Li  Li0  1  0.53  0.35  0.34  1.0
  Li  Li1  1  0.53  0.35  0.66  1.0
  Ni  Ni2  1  0.0  0.7  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Li Li Ni Cl
Li Li Ni Cl 0 1 o o o 2 3 + o o 
Li2NiCl crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Ni(1), and two equivalent Cl(1) atoms. The Li(1)-Li(2) bond length is 1.38 Å. There is one shorter (2.34 Å) and one longer (2.46 Å) Li(1)-Ni(1) bond length. There is one shorter (2.70 Å) and one longer (2.80 Å) Li(1)-Cl(1) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ni(1), and two equivalent Cl(1) atoms. There is one shorter (2.70 Å) and one longer (2.80 Å) Li(2)-Ni(1) bond length. There is one shorter (2.34 Å) and one longer (2.46 Å) Li(2)-Cl(1) bond length. Ni(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), two equivalent Li(2), and one Cl(1) atom. The Ni(1)-Cl(1) bond length is 1.30 Å. Cl(1) is bonded in a 1-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Ni(1) atom.