data_Mn4GeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4GeRu
_chemical_formula_sum   'Mn4 Ge1 Ru1'
_cell_volume   72.64
_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
  Mn  Mn1  1  0.15  0.15  0.48  1.0
  Mn  Mn2  1  0.15  0.48  0.15  1.0
  Mn  Mn3  1  0.48  0.15  0.15  1.0
  Mn  Mn4  1  0.48  0.48  0.48  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.97  0.97  0.97  1.0

data_Mn4GeRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4GeRu
_chemical_formula_sum   'Mn12 Ge3 Ru3'
_cell_volume   217.92
_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
  Mn  Mn0  9  0.11  0.22  0.74  1.0
  Mn  Mn1  3  0.0  0.0  0.52  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.03  1.0

Mn Mn Mn Mn Ge Ru
Mn Mn Mn Mn Ge Ru 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o - o 0 3 - o o 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 2 3 o o o 2 3 o o - 2 3 o - o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - - 
Mn4RuGe crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), three equivalent Mn(2), and one Ru(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.53 Å. There is one shorter (2.66 Å) and two longer (2.73 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-Ru(1) bond length is 1.89 Å. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to nine equivalent Mn(1) and three equivalent Ge(1) atoms. All Mn(2)-Ge(1) bond lengths are 3.16 Å. Ru(1) is bonded in a single-bond geometry to three equivalent Mn(1) and one Ge(1) atom. The Ru(1)-Ge(1) bond length is 0.37 Å. Ge(1) is bonded in a single-bond geometry to three equivalent Mn(2) and one Ru(1) atom.