data_ZrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu
_chemical_formula_sum   'Zr4 Ru4'
_cell_volume   162.87
_cell_formula_units_Z   4
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
  Zr  Zr4  1  0.0  0.43  0.34  1.0
  Zr  Zr5  1  0.11  0.22  0.04  1.0
  Zr  Zr6  1  0.11  0.22  0.27  1.0
  Zr  Zr7  1  0.0  0.43  0.57  1.0
  Ru  Ru0  1  0.0  0.0  0.96  1.0
  Ru  Ru1  1  0.0  0.0  0.65  1.0
  Ru  Ru2  1  0.0  0.43  0.65  1.0
  Ru  Ru3  1  0.11  0.22  0.96  1.0

data_ZrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu
_chemical_formula_sum   'Zr4 Ru4'
_cell_volume   162.87
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.0  0.43  0.34  1.0
  Zr  Zr1  1  0.0  0.43  0.57  1.0
  Zr  Zr2  1  0.11  0.22  0.04  1.0
  Zr  Zr3  1  0.11  0.22  0.27  1.0
  Ru  Ru4  1  0.0  0.0  0.65  1.0
  Ru  Ru5  1  0.0  0.0  0.96  1.0
  Ru  Ru6  1  0.0  0.43  0.65  1.0
  Ru  Ru7  1  0.11  0.22  0.96  1.0

Zr Zr Zr Zr Ru Ru Ru Ru
Zr Zr Zr Zr Ru Ru Ru Ru 0 2 o o o 1 7 o o - 3 6 o o o 3 5 o o o 4 7 o o o 5 6 o o o 
RuZr crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two Ru2Zr clusters and one Zr cluster. In each Ru2Zr cluster, Zr(2) is bonded in a distorted single-bond geometry to one Ru(1) and one Ru(4) atom. The Zr(2)-Ru(1) bond length is 1.16 Å. The Zr(2)-Ru(4) bond length is 0.86 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 2-coordinate geometry to one Zr(2) and one Ru(4) atom. The Ru(1)-Ru(4) bond length is 0.79 Å. In the second Ru site, Ru(4) is bonded in a distorted single-bond geometry to one Zr(2) and one Ru(1) atom. In the Zr cluster, Zr(1,3) is bonded in a 1-coordinate geometry to one Zr(1,3) atom. The Zr(1,3)-Zr(1,3) bond length is 1.44 Å.