data_CaNb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.38
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   101.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Os
_chemical_formula_sum   'Ca1 Nb2 Os1'
_cell_volume   83.04
_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  0.81  0.0  0.64  1.0
  Nb  Nb1  1  0.97  0.19  0.42  1.0
  Nb  Nb2  1  0.85  0.0  0.68  1.0
  Os  Os3  1  0.93  0.19  0.75  1.0

data_CaNb2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.38
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   101.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Os
_chemical_formula_sum   'Ca1 Nb2 Os1'
_cell_volume   83.04
_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  0.81  0.0  0.64  1.0
  Nb  Nb1  1  0.85  0.0  0.68  1.0
  Nb  Nb2  1  0.97  0.19  0.42  1.0
  Os  Os3  1  0.93  0.19  0.75  1.0

Ca Nb Nb Os
CaNb2Os crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaNb2Os cluster. Ca(1) is bonded in a single-bond geometry to one Nb(1) and one Nb(2) atom. The Ca(1)-Nb(1) bond length is 1.80 Å. The Ca(1)-Nb(2) bond length is 0.24 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Os(1) atom. The Nb(2)-Os(1) bond length is 0.95 Å. Os(1) is bonded in a distorted single-bond geometry to one Nb(2) atom.