data_LiLa2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Zn
_chemical_formula_sum   'Li1 La2 Zn1'
_cell_volume   99.15
_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  La0  1  0.67  0.67  0.67  1.0
  La  La1  1  0.84  0.84  0.84  1.0
  Zn  Zn3  1  0.51  0.51  0.51  1.0

data_LiLa2Zn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiLa2Zn
_chemical_formula_sum   'Li3 La6 Zn3'
_cell_volume   297.46
_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  0.16  1.0
  La  La2  3  0.0  0.0  0.33  1.0
  Zn  Zn3  3  0.0  0.0  0.49  1.0

Li La La Zn
Li La La Zn 0 2 - - - 1 3 o o o 1 2 o o o 
LiLa2Zn crystallizes in the trigonal R3m space group. Li(1) is bonded to one La(2) and three equivalent La(1) atoms to form distorted LiLa4 trigonal pyramids that share corners with three equivalent La(2)LiLaZn3 trigonal bipyramids, corners with six equivalent Li(1)La4 trigonal pyramids, and edges with three equivalent Zn(1)La4 trigonal pyramids. The Li(1)-La(2) bond length is 2.08 Å. All Li(1)-La(1) bond lengths are 3.00 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to three equivalent Li(1), one La(2), and one Zn(1) atom. The La(1)-La(2) bond length is 2.08 Å. The La(1)-Zn(1) bond length is 2.08 Å. In the second La site, La(2) is bonded to one Li(1), one La(1), and three equivalent Zn(1) atoms to form LaLiLaZn3 trigonal bipyramids that share corners with six equivalent La(2)LiLaZn3 trigonal bipyramids,  a cornercorner with one Zn(1)La4 trigonal pyramid, and corners with three equivalent Li(1)La4 trigonal pyramids. All La(2)-Zn(1) bond lengths are 3.00 Å. Zn(1) is bonded to one La(1) and three equivalent La(2) atoms to form distorted ZnLa4 trigonal pyramids that share  a cornercorner with one La(2)LiLaZn3 trigonal bipyramid, corners with six equivalent Zn(1)La4 trigonal pyramids, and edges with three equivalent Li(1)La4 trigonal pyramids.