data_LiNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.53
_cell_angle_alpha   100.89
_cell_angle_beta   100.89
_cell_angle_gamma   32.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Mo
_chemical_formula_sum   'Li1 Ni2 Mo1'
_cell_volume   50.57
_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  0.94  0.0  0.99  1.0
  Ni  Ni2  1  0.27  0.0  0.3  1.0
  Ni  Ni3  1  0.28  0.0  0.27  1.0
  Mo  Mo1  1  0.65  0.0  0.53  1.0

data_LiNi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.53
_cell_length_c   4.63
_cell_angle_alpha   100.89
_cell_angle_beta   106.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Mo
_chemical_formula_sum   'Li1 Ni2 Mo1'
_cell_volume   50.57
_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  0.0  0.99  0.94  1.0
  Ni  Ni1  1  0.0  0.27  0.28  1.0
  Ni  Ni2  1  0.0  0.3  0.27  1.0
  Mo  Mo3  1  0.0  0.53  0.65  1.0

Li Ni Ni Mo
LiMoNi2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiMoNi2 cluster. Li(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Ni(2) atom. The Li(1)-Mo(1) bond length is 2.25 Å. The Li(1)-Ni(2) bond length is 1.83 Å. Mo(1) is bonded in a 1-coordinate geometry to one Li(1) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Ni(2) atom. The Ni(1)-Ni(2) bond length is 0.17 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Li(1) and one Ni(1) atom.