data_Na2LiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   5.09
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   97.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiIr
_chemical_formula_sum   'Na2 Li1 Ir1'
_cell_volume   73.46
_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  Na2  1  0.88  0.55  0.46  1.0
  Na  Na3  1  0.03  0.55  0.02  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.96  0.0  0.74  1.0

data_Na2LiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   5.09
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   97.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiIr
_chemical_formula_sum   'Na2 Li1 Ir1'
_cell_volume   73.46
_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  0.03  0.55  0.02  1.0
  Na  Na1  1  0.88  0.55  0.46  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.96  0.0  0.74  1.0

Na Na Li Ir
Na2LiIr crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 2-coordinate geometry to three equivalent Na(2) and two equivalent Ir(1) atoms. There are a spread of Na(1)-Na(2) bond distances ranging from 2.51-3.08 Å. There is one shorter (2.78 Å) and one longer (3.18 Å) Na(1)-Ir(1) bond length. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to two equivalent Na(2), three equivalent Na(1), two equivalent Li(1), and two equivalent Ir(1) atoms. Both Na(2)-Na(2) bond lengths are 2.63 Å. There is one shorter (2.32 Å) and one longer (2.78 Å) Na(2)-Li(1) bond length. There is one shorter (2.78 Å) and one longer (3.18 Å) Na(2)-Ir(1) bond length. Li(1) is bonded in a single-bond geometry to two equivalent Na(2) and one Ir(1) atom. The Li(1)-Ir(1) bond length is 1.43 Å. Ir(1) is bonded in a single-bond geometry to two equivalent Na(1), two equivalent Na(2), and one Li(1) atom.