data_ZrMnRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26
_cell_length_b   9.26
_cell_length_c   9.26
_cell_angle_alpha   17.19
_cell_angle_beta   17.19
_cell_angle_gamma   17.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnRu2
_chemical_formula_sum   'Zr1 Mn1 Ru2'
_cell_volume   60.51
_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  0.73  1.0
  Mn  Mn0  1  0.0  0.0  0.07  1.0
  Ru  Ru1  1  0.0  0.0  0.27  1.0
  Ru  Ru2  1  0.0  0.0  0.35  1.0

data_ZrMnRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   2.77
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   99.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMnRu2
_chemical_formula_sum   'Zr2 Mn2 Ru4'
_cell_volume   121.01
_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  0.27  1.0
  Mn  Mn1  2  0.0  0.0  0.93  1.0
  Ru  Ru2  2  -0.0  0.0  0.65  1.0
  Ru  Ru3  2  -0.0  0.0  0.73  1.0

Zr Mn Ru Ru
Zr Mn Ru Ru 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o + 1 2 o o o 2 3 o o o 
ZrMnRu2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded to six equivalent Zr(1), one Mn(1), and one Ru(2) atom to form a mixture of distorted edge and corner-sharing ZrZr6MnRu hexagonal bipyramids. All Zr(1)-Zr(1) bond lengths are 2.77 Å. The Zr(1)-Mn(1) bond length is 3.12 Å. The Zr(1)-Ru(2) bond length is 3.60 Å. Mn(1) is bonded in a single-bond geometry to one Zr(1) and one Ru(1) atom. The Mn(1)-Ru(1) bond length is 1.81 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a linear geometry to one Mn(1) and one Ru(2) atom. The Ru(1)-Ru(2) bond length is 0.73 Å. In the second Ru site, Ru(2) is bonded in a single-bond geometry to one Zr(1) and one Ru(1) atom.