data_LiHf2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Mg
_chemical_formula_sum   'Li1 Hf2 Mg1'
_cell_volume   83.18
_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  0.42  0.71  0.59  1.0
  Hf  Hf1  1  0.42  0.29  0.59  1.0
  Mg  Mg3  1  0.85  0.0  0.0  1.0

data_LiHf2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   116.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Mg
_chemical_formula_sum   'Li1 Hf2 Mg1'
_cell_volume   83.18
_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  0.59  0.42  0.29  1.0
  Hf  Hf2  1  0.59  0.42  0.71  1.0
  Mg  Mg3  1  0.0  0.85  0.0  1.0

Li Hf Hf Mg
LiMgHf2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted single-bond geometry to one Mg(1), one Hf(1), and two equivalent Hf(2) atoms. The Li(1)-Mg(1) bond length is 0.81 Å. The Li(1)-Hf(1) bond length is 3.55 Å. There is one shorter (2.49 Å) and one longer (2.84 Å) Li(1)-Hf(2) bond length. Mg(1) is bonded in a single-bond geometry to one Li(1) and two equivalent Hf(1) atoms. There is one shorter (2.49 Å) and one longer (2.84 Å) Mg(1)-Hf(1) bond length. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 7-coordinate geometry to one Li(1), two equivalent Mg(1), two equivalent Hf(1), and two equivalent Hf(2) atoms. Both Hf(1)-Hf(1) bond lengths are 3.18 Å. There is one shorter (2.25 Å) and one longer (3.15 Å) Hf(1)-Hf(2) bond length. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and two equivalent Hf(1) atoms.