data_KMg3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg3Ru
_chemical_formula_sum   'K1 Mg3 Ru1'
_cell_volume   135.59
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.57  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.57  1.0
  Mg  Mg4  1  0.57  0.0  0.0  1.0
  Ru  Ru0  1  0.57  0.57  0.57  1.0

data_KMg3Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KMg3Ru
_chemical_formula_sum   'K3 Mg9 Ru3'
_cell_volume   406.78
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Mg  Mg1  9  0.05  0.52  0.52  1.0
  Ru  Ru2  3  0.0  0.0  0.57  1.0

K Mg Mg Mg Ru
K Mg Mg Mg Ru 0 3 - o o 0 1 o - o 0 2 o o - 0 4 - - - 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o - 3 4 o - o 3 4 o - - 
KMg3Ru is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. K(1) is bonded to six equivalent Mg(1) atoms to form corner-sharing KMg6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.22 Å) and three longer (2.92 Å) K(1)-Mg(1) bond lengths. Mg(1) is bonded in a distorted T-shaped geometry to two equivalent K(1) and one Ru(1) atom. The Mg(1)-Ru(1) bond length is 3.13 Å. Ru(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1) atoms.