data_CsRb2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsRb2Ru
_chemical_formula_sum   'Cs1 Rb2 Ru1'
_cell_volume   186.52
_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
  Cs  Cs0  1  0.53  0.53  0.53  1.0
  Rb  Rb1  1  0.27  0.27  0.27  1.0
  Rb  Rb2  1  0.8  0.8  0.8  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_CsRb2Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsRb2Ru
_chemical_formula_sum   'Cs3 Rb6 Ru3'
_cell_volume   559.57
_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
  Cs  Cs0  3  0.0  0.0  0.47  1.0
  Rb  Rb1  3  0.0  0.0  0.2  1.0
  Rb  Rb2  3  0.0  0.0  0.73  1.0
  Ru  Ru3  3  0.0  0.0  0.0  1.0

Cs Rb Rb Ru
Cs Rb Rb Ru 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - - o 1 2 - o - 1 2 o - - 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
CsRb2Ru is Heusler structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a distorted q6 geometry to four equivalent Rb(1), four equivalent Rb(2), and three equivalent Ru(1) atoms. There are three shorter (3.84 Å) and one longer (4.20 Å) Cs(1)-Rb(1) bond length. There are three shorter (3.84 Å) and one longer (4.20 Å) Cs(1)-Rb(2) bond length. All Cs(1)-Ru(1) bond lengths are 4.24 Å. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 4-coordinate geometry to four equivalent Cs(1) and four equivalent Ru(1) atoms. There are three shorter (3.84 Å) and one longer (4.20 Å) Rb(1)-Ru(1) bond length. In the second Rb site, Rb(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Ru(1) atom. The Rb(2)-Ru(1) bond length is 3.10 Å. Ru(1) is bonded in a 1-coordinate geometry to three equivalent Cs(1), one Rb(2), and four equivalent Rb(1) atoms.