data_Li2HfMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   4.86
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfMo
_chemical_formula_sum   'Li2 Hf1 Mo1'
_cell_volume   69.61
_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  0.43  0.09  1.0
  Li  Li2  1  0.35  0.43  0.21  1.0
  Hf  Hf0  1  0.0  0.0  0.65  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_Li2HfMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.86
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfMo
_chemical_formula_sum   'Li2 Hf1 Mo1'
_cell_volume   69.61
_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  0.35  0.43  0.09  1.0
  Li  Li1  1  0.35  0.43  0.21  1.0
  Hf  Hf2  1  0.0  0.0  0.65  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Li Li Hf Mo
Li Li Hf Mo 0 1 o o o 2 3 o o + 
Li2HfMo crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li2HfMo cluster. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one Li(2) and one Mo(1) atom. The Li(1)-Li(2) bond length is 0.67 Å. The Li(1)-Mo(1) bond length is 2.33 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Li(1) atom. Hf(1) is bonded in a single-bond geometry to one Mo(1) atom. The Hf(1)-Mo(1) bond length is 1.86 Å. Mo(1) is bonded in a 2-coordinate geometry to one Li(1) and one Hf(1) atom.