data_CaRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49
_cell_length_b   8.49
_cell_length_c   8.49
_cell_angle_alpha   21.75
_cell_angle_beta   21.75
_cell_angle_gamma   21.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Se
_chemical_formula_sum   'Ca1 Ru2 Se1'
_cell_volume   73.61
_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  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.85  1.0
  Ru  Ru2  1  0.0  0.0  0.01  1.0
  Se  Se3  1  0.0  0.0  0.43  1.0

data_CaRu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   3.2
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaRu2Se
_chemical_formula_sum   'Ca2 Ru4 Se2'
_cell_volume   147.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  -0.0  0.0  0.99  1.0
  Ru  Ru2  2  -0.0  0.0  0.15  1.0
  Se  Se3  2  -0.0  0.0  0.57  1.0

Ca Ru Ru Se
CaRu2Se crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 7782-49-2 atoms and two CaRu2 clusters. In each CaRu2 cluster, Ca(1) is bonded in a distorted linear geometry to one Ru(1) and one Ru(2) atom. The Ca(1)-Ru(1) bond length is 1.30 Å. The Ca(1)-Ru(2) bond length is 0.07 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second Ru site, Ru(2) is bonded in a single-bond geometry to one Ca(1) atom.