data_MnGe4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnGe4Ru
_chemical_formula_sum   'Mn1 Ge4 Ru1'
_cell_volume   98.93
_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  Mn4  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.75  0.75  0.59  1.0
  Ge  Ge1  1  0.75  0.59  0.75  1.0
  Ge  Ge2  1  0.59  0.75  0.75  1.0
  Ge  Ge3  1  0.59  0.59  0.59  1.0
  Ru  Ru5  1  0.84  0.84  0.84  1.0

data_MnGe4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnGe4Ru
_chemical_formula_sum   'Mn3 Ge12 Ru3'
_cell_volume   296.8
_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  3  0.0  0.0  0.0  1.0
  Ge  Ge1  9  0.11  0.06  0.3  1.0
  Ge  Ge2  3  0.0  0.0  0.41  1.0
  Ru  Ru3  3  0.0  0.0  0.16  1.0

Mn Ge Ge Ge Ge Ru
Mn Ge Ge Ge Ge 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 
MnRuGe4 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted trigonal pyramidal geometry to one Ru(1) and three equivalent Ge(1) atoms. The Mn(1)-Ru(1) bond length is 2.09 Å. All Mn(1)-Ge(1) bond lengths are 2.53 Å. Ru(1) is bonded in a distorted single-bond geometry to one Mn(1), three equivalent Ge(1), and three equivalent Ge(2) atoms. All Ru(1)-Ge(1) bond lengths are 1.81 Å. All Ru(1)-Ge(2) bond lengths are 3.19 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 5-coordinate geometry to one Mn(1), one Ru(1), one Ge(2), and two equivalent Ge(1) atoms. The Ge(1)-Ge(2) bond length is 1.49 Å. Both Ge(1)-Ge(1) bond lengths are 0.86 Å. In the second Ge site, Ge(2) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Ge(1) atoms.