data_Li2ZrZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.24
_cell_angle_alpha   97.98
_cell_angle_beta   97.98
_cell_angle_gamma   31.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrZn
_chemical_formula_sum   'Li2 Zr1 Zn1'
_cell_volume   71.24
_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  Li0  1  1.0  0.0  0.04  1.0
  Li  Li1  1  0.04  0.0  0.15  1.0
  Zr  Zr3  1  0.52  0.0  0.59  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0

data_Li2ZrZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.1
_cell_length_c   5.24
_cell_angle_alpha   97.98
_cell_angle_beta   90.0
_cell_angle_gamma   105.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrZn
_chemical_formula_sum   'Li2 Zr1 Zn1'
_cell_volume   71.24
_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  Li0  1  0.0  0.0  0.96  1.0
  Li  Li1  1  0.0  0.96  0.85  1.0
  Zr  Zr2  1  0.0  0.48  0.41  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

Li Li Zr Zn
Li Li Zr Zn 0 3 + o o 0 1 + o o 0 2 o o - 1 2 o o o 2 2 + - o 2 3 + o + 
Li2ZrZn crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Li(2) and one Zn(1) atom. The Li(1)-Li(2) bond length is 0.58 Å. The Li(1)-Zn(1) bond length is 0.22 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Li(1) and one Zr(1) atom. The Li(2)-Zr(1) bond length is 3.13 Å. Zr(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Zr(1), and two equivalent Zn(1) atoms. Both Zr(1)-Zr(1) bond lengths are 2.80 Å. There is one shorter (3.01 Å) and one longer (3.62 Å) Zr(1)-Zn(1) bond length. Zn(1) is bonded in a single-bond geometry to one Li(1) and two equivalent Zr(1) atoms.