data_MnBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   4.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBRu2
_chemical_formula_sum   'Mn1 B1 Ru2'
_cell_volume   46.29
_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  0.85  0.85  0.85  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.27  0.27  0.27  1.0
  Ru  Ru3  1  0.42  0.42  0.42  1.0

data_MnBRu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnBRu2
_chemical_formula_sum   'Mn3 B3 Ru6'
_cell_volume   138.87
_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  0.15  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.58  1.0
  Ru  Ru3  3  0.0  0.0  0.73  1.0

Mn B Ru Ru
Mn B Ru Ru 0 1 + + + 2 3 o o o 
MnRu2B crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted single-bond geometry to three equivalent Ru(1), three equivalent Ru(2), and one B(1) atom. All Mn(1)-Ru(1) bond lengths are 2.50 Å. All Mn(1)-Ru(2) bond lengths are 2.50 Å. The Mn(1)-B(1) bond length is 1.48 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 8-coordinate geometry to three equivalent Mn(1), one Ru(2), and four equivalent B(1) atoms. The Ru(1)-Ru(2) bond length is 1.48 Å. There are three shorter (2.40 Å) and one longer (2.71 Å) Ru(1)-B(1) bond length. In the second Ru site, Ru(2) is bonded in a 4-coordinate geometry to three equivalent Mn(1) and one Ru(1) atom. B(1) is bonded in a single-bond geometry to one Mn(1) and four equivalent Ru(1) atoms.