data_MgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRu2
_chemical_formula_sum   'Mg4 Ru8'
_cell_volume   211.78
_cell_formula_units_Z   4
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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.98  0.98  1.0
  Mg  Mg2  1  0.98  0.0  0.98  1.0
  Mg  Mg3  1  0.98  0.98  0.0  1.0
  Ru  Ru4  1  0.67  0.65  0.29  1.0
  Ru  Ru5  1  0.67  0.29  0.31  1.0
  Ru  Ru6  1  0.31  0.67  0.29  1.0
  Ru  Ru7  1  0.31  0.31  0.31  1.0
  Ru  Ru8  1  0.65  0.65  0.65  1.0
  Ru  Ru9  1  0.65  0.29  0.67  1.0
  Ru  Ru10  1  0.29  0.67  0.65  1.0
  Ru  Ru11  1  0.29  0.31  0.67  1.0

data_MgRu2
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.43
_cell_length_b   8.43
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   MgRu2
_chemical_formula_sum   'Mg12 Ru24'
_cell_volume   635.35
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Mg  Mg0  9  0.01  0.01  0.99  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  9  0.09  0.56  0.2  1.0
  Ru  Ru3  9  0.2  0.43  0.09  1.0
  Ru  Ru4  3  0.0  0.0  0.31  1.0
  Ru  Ru5  3  0.0  0.0  0.65  1.0

Mg Mg Mg Mg Ru Ru Ru Ru Ru Ru Ru Ru
Mg Mg Mg Mg Ru Ru Ru Ru Ru Ru Ru Ru 0 3 - - o 0 2 - o - 0 1 o - - 1 2 - + o 1 3 - o + 2 3 o - + 4 8 o o o 4 6 o o o 4 5 o o o 5 9 o o o 5 7 o o o 6 10 o o o 6 7 o o o 7 11 o o o 8 10 o o o 8 9 o o o 9 11 o o o 10 11 o o o 
MgRu2 crystallizes in the trigonal R3 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to three equivalent Mg(2) and one Ru(3) atom. All Mg(1)-Mg(2) bond lengths are 0.17 Å. The Mg(1)-Ru(3) bond length is 3.25 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Mg(2), and one Ru(1) atom. Both Mg(2)-Mg(2) bond lengths are 0.17 Å. The Mg(2)-Ru(1) bond length is 3.25 Å. There are four inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Ru(4), and two equivalent Ru(2) atoms. The Ru(1)-Ru(4) bond length is 2.10 Å. Both Ru(1)-Ru(2) bond lengths are 2.10 Å. In the second Ru site, Ru(2) is bonded in a 3-coordinate geometry to one Ru(3) and two equivalent Ru(1) atoms. The Ru(2)-Ru(3) bond length is 2.10 Å. In the third Ru site, Ru(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Ru(2) atoms. In the fourth Ru site, Ru(4) is bonded in a 3-coordinate geometry to three equivalent Ru(1) atoms.