data_CaOs2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61
_cell_length_b   9.61
_cell_length_c   9.61
_cell_angle_alpha   16.81
_cell_angle_beta   16.81
_cell_angle_gamma   16.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs2Ru
_chemical_formula_sum   'Ca1 Os2 Ru1'
_cell_volume   64.64
_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
  Os  Os1  1  0.0  0.0  0.87  1.0
  Os  Os2  1  0.0  0.0  0.54  1.0
  Ru  Ru3  1  0.0  0.0  0.2  1.0

data_CaOs2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   2.81
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   99.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaOs2Ru
_chemical_formula_sum   'Ca2 Os4 Ru2'
_cell_volume   129.28
_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
  Os  Os1  2  0.0  0.0  0.13  1.0
  Os  Os2  2  0.0  0.0  0.46  1.0
  Ru  Ru3  2  0.0  0.0  0.8  1.0

Ca Os Os Ru
Ca Os Os Ru 0 1 o o - 0 3 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
CaOs2Ru crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted linear geometry to one Os(1) and one Ru(1) atom. The Ca(1)-Os(1) bond length is 1.28 Å. The Ca(1)-Ru(1) bond length is 1.94 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a single-bond geometry to one Ca(1) and one Os(2) atom. The Os(1)-Os(2) bond length is 3.16 Å. In the second Os site, Os(2) is bonded to one Os(1), six equivalent Os(2), and one Ru(1) atom to form a mixture of corner and edge-sharing OsOs7Ru hexagonal bipyramids. All Os(2)-Os(2) bond lengths are 2.81 Å. The Os(2)-Ru(1) bond length is 3.23 Å. Ru(1) is bonded in a single-bond geometry to one Ca(1) and one Os(2) atom.