data_LiMn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn4Ru
_chemical_formula_sum   'Li1 Mn4 Ru1'
_cell_volume   70.5
_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
  Mn  Mn1  1  0.11  0.11  0.45  1.0
  Mn  Mn2  1  0.11  0.45  0.11  1.0
  Mn  Mn3  1  0.45  0.11  0.11  1.0
  Mn  Mn4  1  0.45  0.45  0.45  1.0
  Ru  Ru5  1  0.92  0.92  0.92  1.0

data_LiMn4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiMn4Ru
_chemical_formula_sum   'Li3 Mn12 Ru3'
_cell_volume   211.51
_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
  Mn  Mn1  9  0.1  0.55  0.44  1.0
  Mn  Mn2  3  0.0  0.0  0.55  1.0
  Ru  Ru3  3  0.0  0.0  0.08  1.0

Li Mn Mn Mn Mn Ru
LiMn4Ru crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Mn(2) and one Ru(1) atom. All Li(1)-Mn(2) bond lengths are 2.99 Å. The Li(1)-Ru(1) bond length is 0.93 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to three equivalent Mn(2) and one Ru(1) atom. There are two shorter (2.64 Å) and one longer (2.76 Å) Mn(1)-Mn(2) bond length. The Mn(1)-Ru(1) bond length is 1.79 Å. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to three equivalent Li(1) and nine equivalent Mn(1) atoms. Ru(1) is bonded in a single-bond geometry to one Li(1) and three equivalent Mn(1) atoms.