data_TiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   7.53
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs2
_chemical_formula_sum   'Ti2 Os4'
_cell_volume   87.76
_cell_formula_units_Z   2
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
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.38  0.76  0.12  1.0
  Os  Os0  1  0.54  0.54  0.0  1.0
  Os  Os1  1  0.83  0.31  0.12  1.0
  Os  Os2  1  0.92  0.22  0.12  1.0
  Os  Os3  1  0.21  0.98  0.0  1.0

data_TiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.23
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs2
_chemical_formula_sum   'Ti2 Os4'
_cell_volume   87.76
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.62  0.88  0.24  1.0
  Os  Os2  1  0.08  0.88  0.78  1.0
  Os  Os3  1  0.17  0.88  0.69  1.0
  Os  Os4  1  0.46  -0.0  0.46  1.0
  Os  Os5  1  0.79  -0.0  0.02  1.0

Ti Ti Os Os Os Os
Ti Ti Os Os Os Os 0 5 o - o 0 1 o - o 1 5 o o o 1 2 o o o 2 3 o o o 3 4 o o o 
TiOs2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiOs2 cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Os(3) and one Os(4) atom. The Ti(1)-Os(3) bond length is 1.74 Å. The Ti(1)-Os(4) bond length is 0.60 Å. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to one Os(1) and one Os(4) atom. The Ti(2)-Os(1) bond length is 1.78 Å. The Ti(2)-Os(4) bond length is 1.78 Å. There are four inequivalent Os sites. In the first Os site, Os(1) is bonded in a distorted single-bond geometry to one Ti(2) atom. In the second Os site, Os(2) is bonded in a distorted single-bond geometry to one Os(3) atom. The Os(2)-Os(3) bond length is 0.69 Å. In the third Os site, Os(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Os(2) atom. In the fourth Os site, Os(4) is bonded in a distorted single-bond geometry to one Ti(1) and one Ti(2) atom.