data_CaSc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   95.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ru
_chemical_formula_sum   'Ca1 Sc2 Ru1'
_cell_volume   99.39
_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
  Ca  Ca0  1  0.97  0.0  0.56  1.0
  Sc  Sc2  1  0.11  0.0  0.46  1.0
  Sc  Sc3  1  0.18  0.81  0.2  1.0
  Ru  Ru1  1  0.88  0.81  0.21  1.0

data_CaSc2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   95.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ru
_chemical_formula_sum   'Ca1 Sc2 Ru1'
_cell_volume   99.39
_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
  Ca  Ca0  1  0.97  0.0  0.56  1.0
  Sc  Sc1  1  0.11  0.0  0.46  1.0
  Sc  Sc2  1  0.18  0.81  0.2  1.0
  Ru  Ru3  1  0.88  0.81  0.21  1.0

Ca Sc Sc Ru
Ca Sc Sc Ru 0 1 + o o 2 3 - o o 
CaScScRu crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaSc cluster and one ScRu cluster. In the CaSc cluster, Ca(1) is bonded in a single-bond geometry to one Sc(1) atom. The Ca(1)-Sc(1) bond length is 0.98 Å. Sc(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. In the ScRu cluster, Sc(2) is bonded in a distorted single-bond geometry to one Ru(1) atom. The Sc(2)-Ru(1) bond length is 1.08 Å. Ru(1) is bonded in a distorted single-bond geometry to one Sc(2) atom.