data_LiLaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLaZr
_chemical_formula_sum   'Li1 La1 Zr1'
_cell_volume   84.93
_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
  La  La0  1  0.49  0.49  0.49  1.0
  Zr  Zr2  1  0.74  0.74  0.74  1.0

data_LiLaZr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiLaZr
_chemical_formula_sum   'Li3 La3 Zr3'
_cell_volume   254.79
_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  0.51  1.0
  Zr  Zr2  3  0.0  0.0  0.26  1.0

Li La Zr
Li La Zr 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - - - 0 2 - - o 0 2 - o - 0 2 o - - 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 
LiLaZr is half-Heusler structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to six equivalent La(1) and four equivalent Zr(1) atoms to form distorted LiLa6Zr4 tetrahedra that share corners with four equivalent La(1)Li6Zr4 tetrahedra, corners with six equivalent Li(1)La6Zr4 tetrahedra, edges with six equivalent La(1)Li6Zr4 tetrahedra, and faces with twelve equivalent Li(1)La6Zr4 tetrahedra. There are three shorter (3.41 Å) and three longer (3.57 Å) Li(1)-La(1) bond lengths. There are three shorter (3.00 Å) and one longer (3.09 Å) Li(1)-Zr(1) bond length. La(1) is bonded to six equivalent Li(1) and four equivalent Zr(1) atoms to form distorted LaLi6Zr4 tetrahedra that share corners with four equivalent Li(1)La6Zr4 tetrahedra, corners with six equivalent La(1)Li6Zr4 tetrahedra, edges with six equivalent Li(1)La6Zr4 tetrahedra, and faces with twelve equivalent La(1)Li6Zr4 tetrahedra. There are three shorter (3.00 Å) and one longer (3.09 Å) La(1)-Zr(1) bond length. Zr(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent La(1) atoms.