data_ZrAlRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlRu2
_chemical_formula_sum   'Zr1 Al1 Ru2'
_cell_volume   62.78
_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  0.1  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.59  0.59  0.44  1.0
  Ru  Ru2  1  0.59  0.59  0.75  1.0

data_ZrAlRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAlRu2
_chemical_formula_sum   'Zr2 Al2 Ru4'
_cell_volume   125.57
_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  0.1  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.09  0.5  0.44  1.0
  Ru  Ru3  2  0.09  0.5  0.75  1.0

Zr Al Ru Ru
Zr Al Ru Ru 0 1 o o o 2 3 o o o 
Ru2ZrAl crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a single-bond geometry to four equivalent Ru(1) and one Al(1) atom. There are a spread of Zr(1)-Ru(1) bond distances ranging from 2.82-3.42 Å. The Zr(1)-Al(1) bond length is 0.60 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Ru(2), and four equivalent Ru(1) atoms. The Ru(1)-Ru(2) bond length is 1.91 Å. All Ru(1)-Ru(1) bond lengths are 3.18 Å. In the second Ru site, Ru(2) is bonded in a 5-coordinate geometry to one Ru(1) and four equivalent Al(1) atoms. There are a spread of Ru(2)-Al(1) bond distances ranging from 2.40-3.08 Å. Al(1) is bonded in a single-bond geometry to one Zr(1) and four equivalent Ru(2) atoms.