data_KRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRu3
_chemical_formula_sum   'K1 Ru3'
_cell_volume   79.83
_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  K0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.58  0.58  0.7  1.0
  Ru  Ru2  1  0.0  0.0  0.99  1.0
  Ru  Ru3  1  0.58  0.58  0.29  1.0

data_KRu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KRu3
_chemical_formula_sum   'K2 Ru6'
_cell_volume   159.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  K0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.99  1.0
  Ru  Ru2  2  0.08  0.5  0.29  1.0
  Ru  Ru3  2  0.08  0.5  0.7  1.0

K Ru Ru Ru
KRu3 crystallizes in the monoclinic Cm space group. K(1) is bonded in a single-bond geometry to one Ru(2) and four equivalent Ru(3) atoms. The K(1)-Ru(2) bond length is 0.05 Å. There are a spread of K(1)-Ru(3) bond distances ranging from 2.97-3.47 Å. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 9-coordinate geometry to one Ru(3), four equivalent Ru(1), and four equivalent Ru(2) atoms. The Ru(1)-Ru(3) bond length is 3.29 Å. All Ru(1)-Ru(1) bond lengths are 3.16 Å. There are a spread of Ru(1)-Ru(2) bond distances ranging from 3.01-3.50 Å. In the second Ru site, Ru(2) is bonded in a single-bond geometry to one K(1) and four equivalent Ru(1) atoms. In the third Ru site, Ru(3) is bonded in a 9-coordinate geometry to four equivalent K(1), one Ru(1), and four equivalent Ru(3) atoms. All Ru(3)-Ru(3) bond lengths are 3.16 Å.