data_LiLaHfZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaHfZr
_chemical_formula_sum   'Li1 La1 Hf1 Zr1'
_cell_volume   97.73
_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
  La  La1  1  0.83  0.83  0.83  1.0
  Hf  Hf0  1  0.66  0.66  0.66  1.0
  Zr  Zr3  1  0.48  0.48  0.48  1.0

data_LiLaHfZr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiLaHfZr
_chemical_formula_sum   'Li3 La3 Hf3 Zr3'
_cell_volume   293.2
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.17  1.0
  Hf  Hf2  3  0.0  0.0  0.34  1.0
  Zr  Zr3  3  0.0  0.0  0.52  1.0

Li La Hf Zr
LiLaHfZr crystallizes in the trigonal R3m space group. Li(1) is bonded in a 4-coordinate geometry to one La(1), three equivalent Hf(1), and three equivalent Zr(1) atoms. The Li(1)-La(1) bond length is 2.18 Å. All Li(1)-Hf(1) bond lengths are 2.99 Å. All Li(1)-Zr(1) bond lengths are 3.54 Å. La(1) is bonded to one Li(1), one Hf(1), and three equivalent Zr(1) atoms to form distorted LaLiHfZr3 trigonal bipyramids that share corners with six equivalent La(1)LiHfZr3 trigonal bipyramids and edges with three equivalent Hf(1)Li3LaZr trigonal bipyramids. The La(1)-Hf(1) bond length is 2.18 Å. All La(1)-Zr(1) bond lengths are 2.99 Å. Hf(1) is bonded to three equivalent Li(1), one La(1), and one Zr(1) atom to form distorted HfLi3LaZr trigonal bipyramids that share corners with six equivalent Hf(1)Li3LaZr trigonal bipyramids and edges with three equivalent La(1)LiHfZr3 trigonal bipyramids. The Hf(1)-Zr(1) bond length is 2.18 Å. Zr(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent La(1), and one Hf(1) atom.