data_TiOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   3.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs3
_chemical_formula_sum   'Ti1 Os3'
_cell_volume   58.76
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.94  0.94  0.0  1.0
  Os  Os2  1  0.94  0.0  0.94  1.0
  Os  Os3  1  0.0  0.94  0.94  1.0

data_TiOs3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiOs3
_chemical_formula_sum   'Ti3 Os9'
_cell_volume   176.28
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Os  Os1  9  0.04  0.02  0.96  1.0

Ti Os Os Os
Ti Os Os Os 0 1 - - o 0 2 - o - 0 3 o - - 1 3 + o - 1 2 o + - 2 3 + - o 
TiOs3 is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three TiOs3 clusters. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Os(1) atoms. All Ti(1)-Os(1) bond lengths are 0.31 Å. Os(1) is bonded in a distorted single-bond geometry to one Ti(1) atom.