data_LiAl4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl4Ru
_chemical_formula_sum   'Li1 Al4 Ru1'
_cell_volume   91.96
_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  Li4  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.69  0.69  0.47  1.0
  Al  Al1  1  0.69  0.47  0.69  1.0
  Al  Al2  1  0.47  0.69  0.69  1.0
  Al  Al3  1  0.47  0.47  0.47  1.0
  Ru  Ru5  1  0.79  0.79  0.79  1.0

data_LiAl4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiAl4Ru
_chemical_formula_sum   'Li3 Al12 Ru3'
_cell_volume   275.88
_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
  Al  Al1  9  0.15  0.07  0.38  1.0
  Al  Al2  3  0.0  0.0  0.53  1.0
  Ru  Ru3  3  0.0  0.0  0.21  1.0

Li Al Al Al Al Ru
Li Al Al Al Al Ru 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
LiRuAl4 crystallizes in the trigonal R3m space group. Li(1) is bonded to four equivalent Ru(1) and three equivalent Al(1) atoms to form distorted corner-sharing LiAl3Ru4 tetrahedra. There is one shorter (2.59 Å) and three longer (3.31 Å) Li(1)-Ru(1) bond lengths. All Li(1)-Al(1) bond lengths are 2.35 Å. Ru(1) is bonded in a 13-coordinate geometry to four equivalent Li(1), three equivalent Al(2), and six equivalent Al(1) atoms. All Ru(1)-Al(2) bond lengths are 2.93 Å. There are three shorter (2.23 Å) and three longer (3.03 Å) Ru(1)-Al(1) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Ru(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.94 Å. Both Al(1)-Al(1) bond lengths are 1.12 Å. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Al(1) atoms.