data_LiIrRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIrRu4
_chemical_formula_sum   'Li1 Ir1 Ru4'
_cell_volume   90.83
_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  0.0  1.0
  Ir  Ir0  1  0.35  0.35  0.35  1.0
  Ru  Ru2  1  0.46  0.46  0.68  1.0
  Ru  Ru3  1  0.46  0.68  0.46  1.0
  Ru  Ru4  1  0.68  0.46  0.46  1.0
  Ru  Ru5  1  0.68  0.68  0.68  1.0

data_LiIrRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiIrRu4
_chemical_formula_sum   'Li3 Ir3 Ru12'
_cell_volume   272.48
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ru  Ru1  9  0.07  0.14  0.47  1.0
  Ru  Ru2  3  0.0  0.0  0.32  1.0
  Ir  Ir3  3  0.0  0.0  0.65  1.0

Li Ir Ru Ru Ru Ru
Li Ir Ru Ru Ru Ru 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 4 - o o 0 3 - - o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - o o 0 1 o - o 0 1 o o - 1 5 - o o 1 5 o - o 1 5 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LiRu4Ir crystallizes in the trigonal R3m space group. Li(1) is bonded in a 15-coordinate geometry to three equivalent Ru(2), nine equivalent Ru(1), and three equivalent Ir(1) atoms. All Li(1)-Ru(2) bond lengths are 2.92 Å. There are six shorter (3.14 Å) and three longer (3.35 Å) Li(1)-Ru(1) bond lengths. All Li(1)-Ir(1) bond lengths are 2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Ru(1) atoms. All Ru(2)-Ru(1) bond lengths are 1.88 Å. In the second Ru site, Ru(1) is bonded in a 2-coordinate geometry to three equivalent Li(1), one Ru(2), and two equivalent Ru(1) atoms. Both Ru(1)-Ru(1) bond lengths are 1.09 Å. Ir(1) is bonded in a distorted trigonal planar geometry to three equivalent Li(1) atoms.