data_ZrReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReRu2
_chemical_formula_sum   'Zr1 Re1 Ru2'
_cell_volume   64.54
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.0  0.78  1.0
  Ru  Ru1  1  0.46  0.46  0.46  1.0
  Ru  Ru2  1  0.46  0.46  0.09  1.0

data_ZrReRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrReRu2
_chemical_formula_sum   'Zr2 Re2 Ru4'
_cell_volume   129.08
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.78  1.0
  Ru  Ru2  2  0.46  0.0  0.09  1.0
  Ru  Ru3  2  0.46  0.0  0.46  1.0

Zr Re Ru Ru
Zr Re Ru Ru 0 1 o o - 0 3 o o o 0 3 o - o 0 3 - o o 0 3 - - o 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 2 + o o 2 2 o + o 2 3 o o o 
ZrReRu2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 5-coordinate geometry to one Re(1) and four equivalent Ru(2) atoms. The Zr(1)-Re(1) bond length is 1.69 Å. There are a spread of Zr(1)-Ru(2) bond distances ranging from 2.03-2.33 Å. Re(1) is bonded in a single-bond geometry to one Zr(1) and four equivalent Ru(1) atoms. There are a spread of Re(1)-Ru(1) bond distances ranging from 3.06-3.26 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 9-coordinate geometry to four equivalent Re(1), one Ru(2), and four equivalent Ru(1) atoms. The Ru(1)-Ru(2) bond length is 2.78 Å. All Ru(1)-Ru(1) bond lengths are 2.92 Å. In the second Ru site, Ru(2) is bonded in a 4-coordinate geometry to four equivalent Zr(1) and one Ru(1) atom.