data_Li4OsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4OsRu
_chemical_formula_sum   'Li4 Os1 Ru1'
_cell_volume   70.93
_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  Li0  1  0.1  0.1  0.47  1.0
  Li  Li1  1  0.1  0.47  0.1  1.0
  Li  Li2  1  0.47  0.1  0.1  1.0
  Li  Li3  1  0.47  0.47  0.47  1.0
  Os  Os4  1  0.93  0.93  0.93  1.0
  Ru  Ru5  1  0.0  0.0  0.0  1.0

data_Li4OsRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4OsRu
_chemical_formula_sum   'Li12 Os3 Ru3'
_cell_volume   212.78
_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  9  0.09  0.55  0.44  1.0
  Li  Li1  3  0.0  0.0  0.53  1.0
  Ru  Ru2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.07  1.0

Li Li Li Li Os Ru
Li Li Li Li Os Ru 0 4 - - o 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o - o 0 3 - o o 1 4 - o - 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 2 4 o - - 2 3 o o o 2 3 o o - 2 3 o - o 3 5 o o + 3 5 o + o 3 5 + o o 3 4 - o o 3 4 o - o 3 4 o o - 4 5 + + + 
Li4OsRu crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to two equivalent Li(2) and one Os(1) atom. Both Li(1)-Li(2) bond lengths are 2.57 Å. The Li(1)-Os(1) bond length is 1.76 Å. In the second Li site, Li(2) is bonded in a 9-coordinate geometry to six equivalent Li(1) and three equivalent Ru(1) atoms. All Li(2)-Ru(1) bond lengths are 3.08 Å. Os(1) is bonded in a tetrahedral geometry to three equivalent Li(1) and one Ru(1) atom. The Os(1)-Ru(1) bond length is 0.82 Å. Ru(1) is bonded in a single-bond geometry to three equivalent Li(2) and one Os(1) atom.