data_Ba2ScRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   4.93
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   102.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScRu
_chemical_formula_sum   'Ba2 Sc1 Ru1'
_cell_volume   123.26
_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  0.04  0.46  0.71  1.0
  Ba  Ba1  1  0.57  0.46  0.6  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.33  0.0  0.16  1.0

data_Ba2ScRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.93
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   102.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScRu
_chemical_formula_sum   'Ba2 Sc1 Ru1'
_cell_volume   123.26
_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  0.04  0.46  0.71  1.0
  Ba  Ba1  1  0.57  0.46  0.6  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.33  0.0  0.16  1.0

Ba Ba Sc Ru
Ba Ba Sc Ru 0 1 - o o 2 3 o o o 
Ba2ScRu crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Sc(1) atoms. There is one shorter (1.85 Å) and one longer (2.39 Å) Ba(1)-Ba(2) bond length. There is one shorter (2.95 Å) and one longer (3.25 Å) Ba(1)-Sc(1) bond length. 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 (3.62 Å) and one longer (3.86 Å) Ba(2)-Ru(1) bond length. Sc(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ru(1) atom. The Sc(1)-Ru(1) bond length is 1.46 Å. Ru(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Sc(1) atom.