data_Mn2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   17.38
_cell_angle_beta   17.38
_cell_angle_gamma   17.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CuRu
_chemical_formula_sum   'Mn2 Cu1 Ru1'
_cell_volume   49.45
_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  0.0  0.0  0.05  1.0
  Mn  Mn2  1  0.0  0.0  0.34  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.69  1.0

data_Mn2CuRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   2.6
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2CuRu
_chemical_formula_sum   'Mn4 Cu2 Ru2'
_cell_volume   98.9
_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  0.95  1.0
  Mn  Mn1  2  0.0  0.0  0.66  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.31  1.0

Mn Mn Cu Ru
Mn Mn Cu Ru 0 2 o o o 0 1 o o o 0 3 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 2 3 o o - 3 3 o + - 3 3 + - o 3 3 + o - 
Mn2RuCu crystallizes in the monoclinic Cm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a single-bond geometry to one Mn(2) and one Cu(1) atom. The Mn(1)-Mn(2) bond length is 2.48 Å. The Mn(1)-Cu(1) bond length is 0.44 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 2.60 Å. The Mn(2)-Ru(1) bond length is 3.06 Å. Ru(1) is bonded in a 8-coordinate geometry to one Mn(2), six equivalent Ru(1), and one Cu(1) atom. All Ru(1)-Ru(1) bond lengths are 2.60 Å. The Ru(1)-Cu(1) bond length is 2.62 Å. Cu(1) is bonded in a single-bond geometry to one Mn(1) and one Ru(1) atom.