data_NaLiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   151.7
_cell_angle_beta   128.41
_cell_angle_gamma   59.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiIr2
_chemical_formula_sum   'Na1 Li1 Ir2'
_cell_volume   65.01
_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  Na3  1  0.0  0.44  0.41  1.0
  Li  Li2  1  0.0  0.0  0.69  1.0
  Ir  Ir0  1  0.0  0.0  0.25  1.0
  Ir  Ir1  1  0.37  0.0  0.37  1.0

data_NaLiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.88
_cell_length_c   5.61
_cell_angle_alpha   115.79
_cell_angle_beta   104.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiIr2
_chemical_formula_sum   'Na1 Li1 Ir2'
_cell_volume   65.01
_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  0.59  0.03  0.03  1.0
  Li  Li1  1  0.31  0.31  0.31  1.0
  Ir  Ir2  1  0.0  0.63  0.0  1.0
  Ir  Ir3  1  0.75  0.75  0.75  1.0

Na Li Ir Ir
Na Li Ir Ir 0 1 o + o 0 1 o o - 0 2 o o o 2 3 o o o 
NaLiIr2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), one Ir(1), and two equivalent Ir(2) atoms. There is one shorter (1.92 Å) and one longer (2.21 Å) Na(1)-Li(1) bond length. The Na(1)-Ir(1) bond length is 1.73 Å. There is one shorter (2.21 Å) and one longer (2.45 Å) Na(1)-Ir(2) bond length. Li(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ir(1), and one Ir(2) atom. The Li(1)-Ir(1) bond length is 2.46 Å. The Li(1)-Ir(2) bond length is 2.79 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 1-coordinate geometry to one Na(1), one Li(1), and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 1.75 Å. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one Ir(1) atom.