data_BaLi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.91
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   98.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Ni
_chemical_formula_sum   'Ba1 Li2 Ni1'
_cell_volume   101.36
_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
  Ba  Ba0  1  0.67  0.0  0.5  1.0
  Li  Li1  1  0.08  0.46  0.15  1.0
  Li  Li2  1  0.27  0.46  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_BaLi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.91
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   98.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Ni
_chemical_formula_sum   'Ba1 Li2 Ni1'
_cell_volume   101.36
_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
  Ba  Ba0  1  0.67  0.0  0.5  1.0
  Li  Li1  1  0.08  0.46  0.15  1.0
  Li  Li2  1  0.27  0.46  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ba Li Li Ni
Li2BaNi crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Ni(1) atoms. The Li(1)-Li(2) bond length is 1.81 Å. There is one shorter (2.36 Å) and one longer (2.78 Å) Li(1)-Ni(1) bond length. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Ni(1) atoms. There is one shorter (2.66 Å) and one longer (3.04 Å) Li(2)-Ni(1) bond length. Ba(1) is bonded in a 2-coordinate geometry to three equivalent Ni(1) atoms. There are a spread of Ba(1)-Ni(1) bond distances ranging from 2.69-3.45 Å. Ni(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and three equivalent Ba(1) atoms.