data_MgAlRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlRu4
_chemical_formula_sum   'Mg1 Al1 Ru4'
_cell_volume   94.91
_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  Mg1  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.43  0.43  0.43  1.0
  Ru  Ru2  1  0.52  0.52  0.72  1.0
  Ru  Ru3  1  0.52  0.72  0.52  1.0
  Ru  Ru4  1  0.72  0.52  0.52  1.0
  Ru  Ru5  1  0.72  0.72  0.72  1.0

data_MgAlRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgAlRu4
_chemical_formula_sum   'Mg3 Al3 Ru12'
_cell_volume   284.72
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Al  Al1  3  0.0  0.0  0.57  1.0
  Ru  Ru2  9  0.06  0.13  0.41  1.0
  Ru  Ru3  3  0.0  0.0  0.28  1.0

Mg Al Ru Ru Ru Ru
MgRu4Al crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 13-coordinate geometry to four equivalent Ru(2), six equivalent Ru(1), and three equivalent Al(1) atoms. There are three shorter (3.02 Å) and one longer (3.56 Å) Mg(1)-Ru(2) bond length. All Mg(1)-Ru(1) bond lengths are 2.89 Å. All Mg(1)-Al(1) bond lengths are 3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 10-coordinate geometry to four equivalent Mg(1), three equivalent Ru(1), and three equivalent Al(1) atoms. All Ru(2)-Ru(1) bond lengths are 1.70 Å. All Ru(2)-Al(1) bond lengths are 3.02 Å. In the second Ru site, Ru(1) is bonded in a 2-coordinate geometry to two equivalent Mg(1), one Ru(2), two equivalent Ru(1), and two equivalent Al(1) atoms. Both Ru(1)-Ru(1) bond lengths are 0.98 Å. There is one shorter (2.06 Å) and one longer (3.25 Å) Ru(1)-Al(1) bond length. Al(1) is bonded in a 12-coordinate geometry to three equivalent Mg(1), three equivalent Ru(2), and six equivalent Ru(1) atoms.