data_Mg3BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3BiRu
_chemical_formula_sum   'Mg3 Bi1 Ru1'
_cell_volume   123.15
_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  0.49  0.0  1.0
  Mg  Mg2  1  0.0  0.0  0.49  1.0
  Mg  Mg3  1  0.49  0.0  0.0  1.0
  Bi  Bi4  1  0.49  0.49  0.49  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_Mg3BiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg3BiRu
_chemical_formula_sum   'Mg9 Bi3 Ru3'
_cell_volume   369.45
_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  9  0.17  0.34  0.83  1.0
  Bi  Bi1  3  0.0  0.0  0.49  1.0
  Ru  Ru2  3  0.0  0.0  0.0  1.0

Mg Mg Mg Bi Ru
Mg3RuBi is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted linear geometry to two equivalent Ru(1) and four equivalent Bi(1) atoms. There is one shorter (2.43 Å) and one longer (2.55 Å) Mg(1)-Ru(1) bond length. There are a spread of Mg(1)-Bi(1) bond distances ranging from 3.43-3.61 Å. Ru(1) is bonded to six equivalent Mg(1) atoms to form RuMg6 octahedra that share corners with six equivalent Ru(1)Mg6 octahedra and faces with eight equivalent Bi(1)Mg12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to twelve equivalent Mg(1) atoms to form BiMg12 cuboctahedra that share corners with twelve equivalent Bi(1)Mg12 cuboctahedra, faces with six equivalent Bi(1)Mg12 cuboctahedra, and faces with eight equivalent Ru(1)Mg6 octahedra.