data_RbHf3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbHf3Ru
_chemical_formula_sum   'Rb1 Hf3 Ru1'
_cell_volume   115.64
_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
  Rb  Rb4  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.44  0.0  1.0
  Hf  Hf2  1  0.0  0.0  0.44  1.0
  Hf  Hf3  1  0.44  0.0  0.0  1.0
  Ru  Ru0  1  0.44  0.44  0.44  1.0

data_RbHf3Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbHf3Ru
_chemical_formula_sum   'Rb3 Hf9 Ru3'
_cell_volume   346.93
_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
  Rb  Rb0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  9  0.19  0.38  0.81  1.0
  Ru  Ru2  3  0.0  0.0  0.44  1.0

Rb Hf Hf Hf Ru
Rb Hf Hf Hf Ru 0 2 o o o 0 3 o o o 0 1 o o o 0 4 o o o 1 4 o o o 1 4 o o - 1 4 - o o 2 4 o o o 2 4 o - o 2 4 - o o 3 4 o o o 3 4 o o - 3 4 o - o 
RbHf3Ru is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded to six equivalent Hf(1) atoms to form corner-sharing RbHf6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.12 Å) and three longer (2.75 Å) Rb(1)-Hf(1) bond lengths. Hf(1) is bonded in a 1-coordinate geometry to two equivalent Rb(1) and four equivalent Ru(1) atoms. There are a spread of Hf(1)-Ru(1) bond distances ranging from 3.00-3.89 Å. Ru(1) is bonded in a 12-coordinate geometry to twelve equivalent Hf(1) atoms.