data_LiHf2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Ta
_chemical_formula_sum   'Li1 Hf2 Ta1'
_cell_volume   83.61
_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  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.72  0.0  0.38  1.0
  Hf  Hf1  1  0.72  0.0  0.73  1.0
  Ta  Ta3  1  0.0  0.0  0.06  1.0

data_LiHf2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Ta
_chemical_formula_sum   'Li1 Hf2 Ta1'
_cell_volume   83.61
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.72  0.0  0.38  1.0
  Hf  Hf2  1  0.72  0.0  0.73  1.0
  Ta  Ta3  1  0.0  0.0  0.06  1.0

Li Hf Hf Ta
Li Hf Hf Ta 0 3 o o o 0 2 o o - 0 2 - o - 1 1 + + o 1 1 o + o 1 1 + o o 1 3 + o o 1 2 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 + o + 
LiHf2Ta crystallizes in the triclinic P1 space group. Li(1) is bonded in a single-bond geometry to one Hf(2) and one Ta(1) atom. The Li(1)-Hf(2) bond length is 2.84 Å. The Li(1)-Ta(1) bond length is 0.56 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 9-coordinate geometry to one Hf(2), six equivalent Hf(1), and two equivalent Ta(1) atoms. The Hf(1)-Hf(2) bond length is 3.56 Å. There are four shorter (2.96 Å) and two longer (3.43 Å) Hf(1)-Hf(1) bond lengths. There is one shorter (3.38 Å) and one longer (3.90 Å) Hf(1)-Ta(1) bond length. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Li(1) and one Hf(1) atom. Ta(1) is bonded in a single-bond geometry to one Li(1) and two equivalent Hf(1) atoms.