data_LiZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.96
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr
_chemical_formula_sum   'Li2 Zr2'
_cell_volume   77.57
_cell_formula_units_Z   2
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  0.44  0.72  0.61  1.0
  Li  Li1  1  0.48  0.24  0.65  1.0
  Zr  Zr2  1  0.92  0.72  0.05  1.0
  Zr  Zr3  1  0.0  0.24  0.21  1.0

data_LiZr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.97
_cell_length_b   4.96
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiZr
_chemical_formula_sum   'Li2 Zr2'
_cell_volume   77.57
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.02  0.76  0.52  1.0
  Zr  Zr1  2  0.46  0.24  0.92  1.0

Li Li Zr Zr
Li Li Zr Zr 0 2 - o + 0 2 o o + 0 0 + o o 0 1 o o o 0 1 o + o 1 3 o o o 1 3 + o o 1 1 + o o 2 2 + o o 2 3 + o o 2 3 + + o 3 3 + o o 
LiZr crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent Zr(1) atoms. There are a spread of Li(1)-Li(1) bond distances ranging from 2.38-2.97 Å. There are a spread of Li(1)-Zr(1) bond distances ranging from 2.68-3.35 Å. Zr(1) is bonded in a 2-coordinate geometry to four equivalent Li(1) atoms.