data_Na2LiZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   131.88
_cell_angle_beta   131.88
_cell_angle_gamma   70.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiZr
_chemical_formula_sum   'Na2 Li1 Zr1'
_cell_volume   103.58
_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
  Na  Na1  1  0.35  0.0  0.35  1.0
  Na  Na2  1  0.0  0.0  0.7  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.35  0.35  1.0

data_Na2LiZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.76
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiZr
_chemical_formula_sum   'Na2 Li1 Zr1'
_cell_volume   103.58
_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
  Na  Na0  1  0.3  0.0  0.3  1.0
  Na  Na1  1  0.65  0.0  1.0  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  1.0  0.35  1.0  1.0

Na Na Li Zr
Na Na Li Zr 0 2 o o o 1 2 o o + 2 3 o o o 
Na2LiZr is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na2LiZr cluster. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to one Li(1) atom. The Na(1)-Li(1) bond length is 1.64 Å. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one Li(1) atom. The Na(2)-Li(1) bond length is 1.71 Å. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Na(2), and one Zr(1) atom. The Li(1)-Zr(1) bond length is 1.64 Å. Zr(1) is bonded in a distorted single-bond geometry to one Li(1) atom.