data_LiLa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.55
_cell_length_b   11.55
_cell_length_c   11.55
_cell_angle_alpha   17.32
_cell_angle_beta   17.32
_cell_angle_gamma   17.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Zr
_chemical_formula_sum   'Li1 La2 Zr1'
_cell_volume   119.08
_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  0.0  1.0
  La  La0  1  0.0  0.0  0.71  1.0
  La  La1  1  0.0  0.0  0.41  1.0
  Zr  Zr3  1  0.0  0.0  0.06  1.0

data_LiLa2Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.02
_cell_length_b   3.48
_cell_length_c   11.55
_cell_angle_alpha   90.0
_cell_angle_beta   100.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiLa2Zr
_chemical_formula_sum   'Li2 La4 Zr2'
_cell_volume   238.16
_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  0.0  1.0
  La  La1  2  0.0  0.0  0.29  1.0
  La  La2  2  0.0  0.0  0.59  1.0
  Zr  Zr3  2  0.0  0.0  0.94  1.0

Li La La Zr
Li La La Zr 0 3 o o o 0 1 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o + 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
LiLa2Zr crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one La(1) and one Zr(1) atom. The Li(1)-La(1) bond length is 3.38 Å. The Li(1)-Zr(1) bond length is 0.68 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded to one Li(1), one La(2), and six equivalent La(1) atoms to form distorted LaLiLa7 hexagonal bipyramids that share corners with six equivalent La(1)LiLa7 hexagonal bipyramids, edges with six equivalent La(2)La7Zr hexagonal bipyramids, and edges with twelve equivalent La(1)LiLa7 hexagonal bipyramids. The La(1)-La(2) bond length is 3.42 Å. All La(1)-La(1) bond lengths are 3.48 Å. In the second La site, La(2) is bonded to one La(1), six equivalent La(2), and one Zr(1) atom to form LaLa7Zr hexagonal bipyramids that share corners with six equivalent La(2)La7Zr hexagonal bipyramids, edges with six equivalent La(1)LiLa7 hexagonal bipyramids, and edges with twelve equivalent La(2)La7Zr hexagonal bipyramids. All La(2)-La(2) bond lengths are 3.48 Å. The La(2)-Zr(1) bond length is 4.07 Å. Zr(1) is bonded in a single-bond geometry to one Li(1) and one La(2) atom.