data_LiHf2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.81
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   103.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2W
_chemical_formula_sum   'Li1 Hf2 W1'
_cell_volume   75.57
_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  Li2  1  0.41  0.0  0.59  1.0
  Hf  Hf0  1  0.84  0.0  0.06  1.0
  Hf  Hf1  1  0.76  0.41  0.53  1.0
  W  W3  1  0.21  0.41  0.1  1.0

data_LiHf2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.81
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   103.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2W
_chemical_formula_sum   'Li1 Hf2 W1'
_cell_volume   75.57
_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  0.41  0.0  0.59  1.0
  Hf  Hf1  1  0.76  0.41  0.53  1.0
  Hf  Hf2  1  0.84  0.0  0.06  1.0
  W  W3  1  0.21  0.41  0.1  1.0

Li Hf Hf W
LiHf2W crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent Hf(1) and three equivalent Hf(2) atoms. There is one shorter (2.61 Å) and one longer (2.96 Å) Li(1)-Hf(1) bond length. There are a spread of Li(1)-Hf(2) bond distances ranging from 2.26-3.07 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to two equivalent Li(1) and one W(1) atom. The Hf(1)-W(1) bond length is 2.23 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to three equivalent Li(1) and one W(1) atom. The Hf(2)-W(1) bond length is 2.55 Å. W(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Hf(2) atom.