data_CaReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.57
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   100.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReRu2
_chemical_formula_sum   'Ca1 Re1 Ru2'
_cell_volume   67.59
_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  0.93  0.0  0.59  1.0
  Re  Re1  1  0.58  0.29  0.09  1.0
  Ru  Ru2  1  0.46  0.0  0.15  1.0
  Ru  Ru3  1  0.95  0.29  0.16  1.0

data_CaReRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.57
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   100.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReRu2
_chemical_formula_sum   'Ca1 Re1 Ru2'
_cell_volume   67.59
_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  0.93  0.0  0.59  1.0
  Re  Re1  1  0.58  0.29  0.09  1.0
  Ru  Ru2  1  0.46  0.0  0.15  1.0
  Ru  Ru3  1  0.95  0.29  0.16  1.0

Ca Re Ru Ru
CaReRu2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaReRu2 cluster. Ca(1) is bonded in a 1-coordinate geometry to one Ru(1) atom. The Ca(1)-Ru(1) bond length is 2.45 Å. Re(1) is bonded in a distorted water-like geometry to one Ru(1) and one Ru(2) atom. The Re(1)-Ru(1) bond length is 1.41 Å. The Re(1)-Ru(2) bond length is 1.07 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 1-coordinate geometry to one Ca(1) and one Re(1) atom. In the second Ru site, Ru(2) is bonded in a distorted single-bond geometry to one Re(1) atom.