data_Zr2NiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiRu
_chemical_formula_sum   'Zr2 Ni1 Ru1'
_cell_volume   69.73
_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  Zr2  1  0.63  0.63  0.93  1.0
  Zr  Zr3  1  0.63  0.63  0.61  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.27  1.0

data_Zr2NiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NiRu
_chemical_formula_sum   'Zr4 Ni2 Ru2'
_cell_volume   139.45
_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  0.13  0.5  0.61  1.0
  Zr  Zr1  2  0.13  0.5  0.93  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.27  1.0

Zr Zr Ni Ru
Zr Zr Ni Ru 0 1 o o o 0 2 + + + 2 3 o o o 
Zr2RuNi crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Zr(2) and three equivalent Ni(1) atoms. The Zr(1)-Zr(2) bond length is 2.05 Å. There is one shorter (1.76 Å) and two longer (2.44 Å) Zr(1)-Ni(1) bond lengths. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Zr(1) and three equivalent Ru(1) atoms. There is one shorter (2.81 Å) and two longer (3.28 Å) Zr(2)-Ru(1) bond lengths. Ru(1) is bonded in a 1-coordinate geometry to three equivalent Zr(2) and one Ni(1) atom. The Ru(1)-Ni(1) bond length is 1.75 Å. Ni(1) is bonded in a 4-coordinate geometry to three equivalent Zr(1) and one Ru(1) atom.