data_LiLaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   3.14
_cell_angle_alpha   103.42
_cell_angle_beta   103.42
_cell_angle_gamma   122.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaHf2
_chemical_formula_sum   'Li1 La1 Hf2'
_cell_volume   96.82
_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  Li3  1  0.0  0.0  0.0  1.0
  La  La2  1  0.11  0.0  0.0  1.0
  Hf  Hf0  1  0.8  0.84  0.37  1.0
  Hf  Hf1  1  0.8  0.16  0.37  1.0

data_LiLaHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.44
_cell_length_c   6.47
_cell_angle_alpha   114.5
_cell_angle_beta   103.42
_cell_angle_gamma   91.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaHf2
_chemical_formula_sum   'Li1 La1 Hf2'
_cell_volume   96.82
_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  0.0  0.0  1.0
  La  La1  1  0.0  0.0  0.11  1.0
  Hf  Hf2  1  0.21  0.84  0.63  1.0
  Hf  Hf3  1  0.54  0.16  0.96  1.0

Li La Hf Hf
LiLaHf2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to one La(1), two equivalent Hf(1), and two equivalent Hf(2) atoms. The Li(1)-La(1) bond length is 0.69 Å. There is one shorter (1.75 Å) and one longer (2.00 Å) Li(1)-Hf(1) bond length. There is one shorter (2.42 Å) and one longer (2.82 Å) Li(1)-Hf(2) bond length. La(1) is bonded in a single-bond geometry to one Li(1) and two equivalent Hf(2) atoms. There is one shorter (3.78 Å) and one longer (4.33 Å) La(1)-Hf(2) bond length. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1) and one Hf(2) atom. The Hf(1)-Hf(2) bond length is 2.10 Å. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent La(1), one Hf(1), and two equivalent Hf(2) atoms. Both Hf(2)-Hf(2) bond lengths are 3.14 Å.