data_Li2CaHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   151.56
_cell_angle_beta   127.91
_cell_angle_gamma   60.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaHf
_chemical_formula_sum   'Li2 Ca1 Hf1'
_cell_volume   101.56
_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  0.59  0.0  0.91  1.0
  Li  Li3  1  0.0  0.85  0.7  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.6  1.0

data_Li2CaHf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.69
_cell_length_c   6.48
_cell_angle_alpha   116.04
_cell_angle_beta   104.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaHf
_chemical_formula_sum   'Li2 Ca1 Hf1'
_cell_volume   101.56
_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  0.91  0.31  1.0
  Li  Li1  1  0.15  0.85  0.85  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.0  0.6  0.6  1.0

Li Li Ca Hf
Li2CaHf crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Ca(1), and two equivalent Hf(1) atoms. Both Li(1)-Li(1) bond lengths are 3.18 Å. The Li(1)-Ca(1) bond length is 2.32 Å. There is one shorter (3.06 Å) and one longer (3.57 Å) Li(1)-Hf(1) bond length. In the second Li site, Li(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Hf(1) atom. The Li(2)-Ca(1) bond length is 1.18 Å. The Li(2)-Hf(1) bond length is 1.57 Å. Ca(1) is bonded in a 1-coordinate geometry to one Li(1) and one Li(2) atom. Hf(1) is bonded in a distorted single-bond geometry to one Li(2) and two equivalent Li(1) atoms.