data_RbCaRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCaRu3
_chemical_formula_sum   'Rb1 Ca1 Ru3'
_cell_volume   133.14
_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  0.55  0.55  0.55  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.0  0.55  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.55  1.0
  Ru  Ru2  1  0.55  0.0  0.0  1.0

data_RbCaRu3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbCaRu3
_chemical_formula_sum   'Rb3 Ca3 Ru9'
_cell_volume   399.41
_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  0.55  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  9  0.04  0.52  0.52  1.0

Rb Ca Ru Ru Ru
Rb Ca Ru Ru Ru 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 0 1 + + + 1 4 - o o 1 2 o - o 1 3 o o - 
RbCaRu3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded to twelve equivalent Ru(1) atoms to form distorted RbRu12 cuboctahedra that share corners with twelve equivalent Rb(1)Ru12 cuboctahedra, faces with six equivalent Rb(1)Ru12 cuboctahedra, and faces with eight equivalent Ca(1)Ru6 octahedra. There are a spread of Rb(1)-Ru(1) bond distances ranging from 3.23-3.99 Å. Ca(1) is bonded to six equivalent Ru(1) atoms to form CaRu6 octahedra that share corners with six equivalent Ca(1)Ru6 octahedra and faces with eight equivalent Rb(1)Ru12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.28 Å) and three longer (2.82 Å) Ca(1)-Ru(1) bond lengths. Ru(1) is bonded in a 1-coordinate geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms.