data_LiSnMoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSnMoRu
_chemical_formula_sum   'Li1 Sn1 Mo1 Ru1'
_cell_volume   63.86
_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
  Sn  Sn3  1  0.17  0.17  0.17  1.0
  Mo  Mo1  1  0.76  0.76  0.76  1.0
  Ru  Ru2  1  0.59  0.59  0.59  1.0

data_LiSnMoRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   10.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiSnMoRu
_chemical_formula_sum   'Li3 Sn3 Mo3 Ru3'
_cell_volume   191.58
_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
  Sn  Sn1  3  0.0  0.0  0.83  1.0
  Mo  Mo2  3  0.0  0.0  0.24  1.0
  Ru  Ru3  3  0.0  0.0  0.41  1.0

Li Sn Mo Ru
Li Sn Mo Ru 0 1 o o o 2 3 o o o 
LiMoRuSn crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to four equivalent Mo(1), three equivalent Ru(1), and one Sn(1) atom. There is one shorter (2.65 Å) and three longer (2.78 Å) Li(1)-Mo(1) bond lengths. All Li(1)-Ru(1) bond lengths are 2.74 Å. The Li(1)-Sn(1) bond length is 1.90 Å. Mo(1) is bonded in a 8-coordinate geometry to four equivalent Li(1), one Ru(1), and three equivalent Sn(1) atoms. The Mo(1)-Ru(1) bond length is 1.90 Å. All Mo(1)-Sn(1) bond lengths are 2.74 Å. Ru(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), one Mo(1), and three equivalent Sn(1) atoms. All Ru(1)-Sn(1) bond lengths are 2.74 Å. Sn(1) is bonded in a single-bond geometry to one Li(1), three equivalent Mo(1), and three equivalent Ru(1) atoms.