data_CaRe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.2
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   103.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Ru
_chemical_formula_sum   'Ca1 Re2 Ru1'
_cell_volume   71.31
_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  0.64  0.0  0.46  1.0
  Re  Re1  1  0.6  0.1  0.31  1.0
  Re  Re2  1  0.9  0.0  0.49  1.0
  Ru  Ru3  1  0.85  0.1  0.71  1.0

data_CaRe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.2
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   103.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Ru
_chemical_formula_sum   'Ca1 Re2 Ru1'
_cell_volume   71.31
_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  0.64  0.0  0.46  1.0
  Re  Re1  1  0.6  0.1  0.31  1.0
  Re  Re2  1  0.9  0.0  0.49  1.0
  Ru  Ru3  1  0.85  0.1  0.71  1.0

Ca Re Re Ru
CaRe2Ru crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaRe2Ru cluster. Ca(1) is bonded in a 2-coordinate geometry to one Re(1), one Re(2), and one Ru(1) atom. The Ca(1)-Re(1) bond length is 0.96 Å. The Ca(1)-Re(2) bond length is 0.72 Å. The Ca(1)-Ru(1) bond length is 1.56 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second Re site, Re(2) is bonded in a single-bond geometry to one Ca(1) and one Ru(1) atom. The Re(2)-Ru(1) bond length is 1.41 Å. Ru(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Re(2) atom.