data_MgB2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   25.77
_cell_angle_beta   25.77
_cell_angle_gamma   25.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Ru
_chemical_formula_sum   'Mg1 B2 Ru1'
_cell_volume   46.94
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.45  1.0
  B  B1  1  0.0  0.0  0.55  1.0
  Ru  Ru3  1  0.0  0.0  0.5  1.0

data_MgB2Ru
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.07
_cell_length_b   2.92
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   104.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   MgB2Ru
_chemical_formula_sum   'Mg2 B4 Ru2'
_cell_volume   93.88
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  B  B1  4  0.0  0.0  0.45  1.0
  Ru  Ru2  2  0.0  0.0  0.5  1.0

Mg B B Ru
MgRuB2 crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to six Mg(1,1); one B(1); and one B(2) atom. All Mg(1)-Mg(1,1) bond lengths are 2.92 Å. The Mg(1)-B(1) bond length is 2.98 Å. The Mg(1)-B(2) bond length is 2.93 Å. In the second Mg site, Mg(1) is bonded in a 8-coordinate geometry to six Mg(1,1); one B(1); and one B(2) atom. Both Mg(1)-Mg(1) bond lengths are 2.92 Å. The Mg(1)-B(1) bond length is 2.98 Å. The Mg(1)-B(2) bond length is 2.93 Å. Ru(1) is bonded in a linear geometry to one B(1) and one B(2) atom. The Ru(1)-B(1) bond length is 0.32 Å. The Ru(1)-B(2) bond length is 0.32 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Mg(1) and one Ru(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Mg(1) and one Ru(1) atom.