data_LiIrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   2.66
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIrRu2
_chemical_formula_sum   'Li1 Ir1 Ru2'
_cell_volume   57.15
_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  Li1  1  0.0  0.0  0.31  1.0
  Ir  Ir0  1  0.37  0.0  0.54  1.0
  Ru  Ru2  1  0.37  0.0  0.12  1.0
  Ru  Ru3  1  0.0  0.0  0.89  1.0

data_LiIrRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.66
_cell_length_b   4.71
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiIrRu2
_chemical_formula_sum   'Li2 Ir2 Ru4'
_cell_volume   114.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.31  1.0
  Ru  Ru1  2  0.0  0.0  0.89  1.0
  Ru  Ru2  2  0.37  0.0  0.12  1.0
  Ir  Ir3  2  0.37  0.0  0.54  1.0

Li Ir Ru Ru
Li Ir Ru Ru 0 2 - o o 0 2 o o o 0 0 o + o 0 0 + o o 0 1 - o o 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 o o - 2 3 + o - 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o 
LiRu2Ir crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent Ru(1) and two equivalent Ir(1) atoms. There is one shorter (1.94 Å) and one longer (2.36 Å) Li(1)-Ru(1) bond length. There is one shorter (2.32 Å) and one longer (2.68 Å) Li(1)-Ir(1) bond length. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Ru(2) atoms. There is one shorter (2.35 Å) and one longer (2.70 Å) Ru(1)-Ru(2) bond length. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to two equivalent Ru(1), six equivalent Ru(2), and one Ir(1) atom. There are four shorter (2.66 Å) and two longer (2.75 Å) Ru(2)-Ru(2) bond lengths. The Ru(2)-Ir(1) bond length is 3.39 Å. Ir(1) is bonded in a 2-coordinate geometry to two equivalent Li(1) and one Ru(2) atom.