data_LiCaHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   7.37
_cell_angle_alpha   154.13
_cell_angle_beta   154.13
_cell_angle_gamma   36.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaHf
_chemical_formula_sum   'Li1 Ca1 Hf1'
_cell_volume   76.08
_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  0.52  1.0
  Ca  Ca0  1  0.0  0.0  0.97  1.0
  Hf  Hf1  1  0.0  0.0  0.47  1.0

data_LiCaHf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCaHf
_chemical_formula_sum   'Li2 Ca2 Hf2'
_cell_volume   152.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.48  1.0
  Ca  Ca1  2  0.0  0.0  0.03  1.0
  Hf  Hf2  2  0.0  0.0  0.53  1.0

Li Ca Hf
Li Ca Hf 0 2 o o o 0 1 o o o 0 1 o o - 1 1 + o + 1 1 o + + 1 2 o o o 1 2 o o + 
LiCaHf crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Ca(1) and one Hf(1) atom. The Li(1)-Ca(1) bond length is 3.35 Å. The Li(1)-Hf(1) bond length is 0.34 Å. Ca(1) is bonded to one Li(1), four equivalent Ca(1), and one Hf(1) atom to form a mixture of distorted corner and edge-sharing CaLiCa4Hf octahedra. The corner-sharing octahedra are not tilted. All Ca(1)-Ca(1) bond lengths are 3.30 Å. The Ca(1)-Hf(1) bond length is 3.67 Å. Hf(1) is bonded in a single-bond geometry to one Li(1) and one Ca(1) atom.