data_LiY2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Hf
_chemical_formula_sum   'Li1 Y2 Hf1'
_cell_volume   107.22
_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  0.0  0.0  0.0  1.0
  Y  Y2  1  0.38  0.0  0.38  1.0
  Y  Y3  1  0.38  0.0  0.85  1.0
  Hf  Hf0  1  0.0  0.0  0.62  1.0

data_LiY2Hf
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiY2Hf
_chemical_formula_sum   'Li1 Y2 Hf1'
_cell_volume   107.26
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Y  Y1  1  0.38  0.0  0.38  1.0
  Y  Y2  1  0.38  0.0  0.85  1.0
  Hf  Hf3  1  0.0  0.0  0.62  1.0

Li Y Y Hf
LiY2Hf crystallizes in the monoclinic Pm space group. Li(1) is bonded in a distorted water-like geometry to one Y(1) and two equivalent Y(2) atoms. The Li(1)-Y(1) bond length is 3.77 Å. There is one shorter (1.85 Å) and one longer (2.52 Å) Li(1)-Y(2) bond length. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one Li(1), four equivalent Y(1), and two equivalent Hf(1) atoms. All Y(1)-Y(1) bond lengths are 3.41 Å. There is one shorter (2.52 Å) and one longer (3.04 Å) Y(1)-Hf(1) bond length. In the second Y site, Y(2) is bonded in a 1-coordinate geometry to two equivalent Li(1) and one Hf(1) atom. The Y(2)-Hf(1) bond length is 2.52 Å. Hf(1) is bonded in a 2-coordinate geometry to one Y(2) and two equivalent Y(1) atoms.