data_KFe4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe4Ru
_chemical_formula_sum   'K1 Fe4 Ru1'
_cell_volume   93.91
_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  K4  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.7  0.7  0.52  1.0
  Fe  Fe1  1  0.7  0.52  0.7  1.0
  Fe  Fe2  1  0.52  0.7  0.7  1.0
  Fe  Fe3  1  0.52  0.52  0.52  1.0
  Ru  Ru5  1  0.8  0.8  0.8  1.0

data_KFe4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KFe4Ru
_chemical_formula_sum   'K3 Fe12 Ru3'
_cell_volume   281.72
_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
  Fe  Fe1  9  0.12  0.06  0.36  1.0
  Fe  Fe2  3  0.0  0.0  0.48  1.0
  Ru  Ru3  3  0.0  0.0  0.2  1.0

K Fe Fe Fe Fe Ru
K Fe Fe Fe Fe Ru 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
KRuFe4 crystallizes in the trigonal R3m space group. K(1) is bonded to one Ru(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted corner-sharing KFe6Ru trigonal pyramids. The K(1)-Ru(1) bond length is 2.45 Å. All K(1)-Fe(1) bond lengths are 2.43 Å. All K(1)-Fe(2) bond lengths are 3.73 Å. Ru(1) is bonded in a 1-coordinate geometry to one K(1) and three equivalent Fe(2) atoms. All Ru(1)-Fe(2) bond lengths are 3.00 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one K(1), one Fe(2), and two equivalent Fe(1) atoms. The Fe(1)-Fe(2) bond length is 1.61 Å. Both Fe(1)-Fe(1) bond lengths are 0.93 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Ru(1), and three equivalent Fe(1) atoms.