data_LiMoRu4
_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   LiMoRu4
_chemical_formula_sum   'Li1 Mo1 Ru4'
_cell_volume   91.17
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.79  0.79  0.79  1.0
  Ru  Ru2  1  0.68  0.68  0.47  1.0
  Ru  Ru3  1  0.68  0.47  0.68  1.0
  Ru  Ru4  1  0.47  0.68  0.68  1.0
  Ru  Ru5  1  0.47  0.47  0.47  1.0

data_LiMoRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiMoRu4
_chemical_formula_sum   'Li3 Mo3 Ru12'
_cell_volume   273.5
_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
  Mo  Mo1  3  0.0  0.0  0.21  1.0
  Ru  Ru2  9  0.14  0.07  0.39  1.0
  Ru  Ru3  3  0.0  0.0  0.53  1.0

Li Mo Ru Ru Ru Ru
Li Mo Ru Ru Ru Ru 0 1 - - - 0 2 - - o 0 3 - o - 0 4 o - - 1 4 o o o 1 3 o o o 1 2 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 4 5 o o o 
LiMoRu4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 4-coordinate geometry to one Mo(1), three equivalent Ru(1), and three equivalent Ru(2) atoms. The Li(1)-Mo(1) bond length is 2.65 Å. All Li(1)-Ru(1) bond lengths are 2.41 Å. All Li(1)-Ru(2) bond lengths are 3.35 Å. Mo(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Ru(2) atoms. All Mo(1)-Ru(2) bond lengths are 2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Mo(1), and three equivalent Ru(1) atoms. All Ru(2)-Ru(1) bond lengths are 1.85 Å. In the second Ru site, Ru(1) is bonded in a 3-coordinate geometry to one Li(1), one Ru(2), and two equivalent Ru(1) atoms. Both Ru(1)-Ru(1) bond lengths are 1.07 Å.