data_Mn2MoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   8.85
_cell_angle_alpha   17.28
_cell_angle_beta   17.28
_cell_angle_gamma   17.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2MoRu
_chemical_formula_sum   'Mn2 Mo1 Ru1'
_cell_volume   53.33
_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  Mn0  1  0.0  0.0  0.69  1.0
  Mn  Mn1  1  0.0  0.0  0.45  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.07  1.0

data_Mn2MoRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   2.66
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2MoRu
_chemical_formula_sum   'Mn4 Mo2 Ru2'
_cell_volume   106.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Mn0  2  0.0  0.0  0.31  1.0
  Mn  Mn1  2  0.0  0.0  0.55  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.93  1.0

Mn Mn Mo Ru
Mn Mn Mo Ru 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 0 2 o o + 1 1 o + - 1 1 + - o 1 1 + o - 2 3 o o o 
MoMn2Ru crystallizes in the monoclinic Cm space group. Mo(1) is bonded in a single-bond geometry to one Mn(1) and one Ru(1) atom. The Mo(1)-Mn(1) bond length is 2.74 Å. The Mo(1)-Ru(1) bond length is 0.62 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Mn(2) atom. The Mn(1)-Mn(2) bond length is 2.13 Å. In the second Mn site, Mn(2) is bonded to one Mn(1), six equivalent Mn(2), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing MnMn7Ru hexagonal bipyramids. All Mn(2)-Mn(2) bond lengths are 2.66 Å. The Mn(2)-Ru(1) bond length is 3.36 Å. Ru(1) is bonded in a single-bond geometry to one Mo(1) and one Mn(2) atom.