data_Ba2ZrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   5.23
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrRu
_chemical_formula_sum   'Ba2 Zr1 Ru1'
_cell_volume   116.64
_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
  Ba  Ba0  1  0.93  0.61  0.61  1.0
  Ba  Ba1  1  0.58  0.61  0.45  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.41  0.0  0.03  1.0

data_Ba2ZrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   5.23
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrRu
_chemical_formula_sum   'Ba2 Zr1 Ru1'
_cell_volume   116.64
_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
  Ba  Ba0  1  0.58  0.61  0.45  1.0
  Ba  Ba1  1  0.93  0.61  0.61  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.41  0.0  0.03  1.0

Ba Ba Zr Ru
Ba Ba Zr Ru 0 1 o o o 2 3 o o o 
Ba2ZrRu crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent Ba(2), two equivalent Zr(1), and one Ru(1) atom. There is one shorter (1.48 Å) and one longer (2.74 Å) Ba(1)-Ba(2) bond length. There is one shorter (3.14 Å) and one longer (4.00 Å) Ba(1)-Zr(1) bond length. The Ba(1)-Ru(1) bond length is 3.49 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ru(1) atoms. There is one shorter (3.26 Å) and one longer (4.09 Å) Ba(2)-Ru(1) bond length. Zr(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Ru(1) atoms. There is one shorter (1.49 Å) and one longer (2.21 Å) Zr(1)-Ru(1) bond length. Ru(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Zr(1) atoms.