data_Ti3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Os
_chemical_formula_sum   'Ti3 Os1'
_cell_volume   62.75
_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  Ti1  1  0.58  0.58  0.58  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.73  0.73  0.73  1.0
  Os  Os0  1  0.15  0.15  0.15  1.0

data_Ti3Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti3Os
_chemical_formula_sum   'Ti9 Os3'
_cell_volume   188.24
_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
  Ti  Ti1  3  0.0  0.0  0.27  1.0
  Ti  Ti2  3  0.0  0.0  0.42  1.0
  Os  Os3  3  0.0  0.0  0.85  1.0

Ti Ti Ti Os
Ti Ti Ti Os 0 2 o o o 1 3 o o o 
Ti3Os crystallizes in the trigonal R3m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Ti(3) and three equivalent Os(1) atoms to form distorted corner-sharing TiTiOs3 tetrahedra. The Ti(1)-Ti(3) bond length is 1.68 Å. All Ti(1)-Os(1) bond lengths are 2.76 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Os(1) atom. The Ti(2)-Os(1) bond length is 1.68 Å. In the third Ti site, Ti(3) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Os(1) atoms. All Ti(3)-Os(1) bond lengths are 2.76 Å. Os(1) is bonded in a distorted single-bond geometry to one Ti(2), three equivalent Ti(1), and three equivalent Ti(3) atoms.