data_TiSiOs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiOs4
_chemical_formula_sum   'Ti1 Si1 Os4'
_cell_volume   95.43
_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  Ti5  1  0.44  0.44  0.44  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.54  0.72  0.54  1.0
  Os  Os1  1  0.72  0.54  0.54  1.0
  Os  Os2  1  0.72  0.72  0.72  1.0
  Os  Os3  1  0.54  0.54  0.72  1.0

data_TiSiOs4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiSiOs4
_chemical_formula_sum   'Ti3 Si3 Os12'
_cell_volume   286.3
_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  0.56  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  Os  Os2  9  0.06  0.12  0.4  1.0
  Os  Os3  3  0.0  0.0  0.28  1.0

Ti Si Os Os Os Os
Ti Si Os Os Os Os 0 5 o o o 0 3 o o o 0 2 o o o 0 1 + o o 0 1 o + o 0 1 o o + 1 4 - - o 1 4 - o - 1 4 o - - 1 3 - - o 1 3 - o - 1 2 - - o 1 2 o - - 1 5 - o - 1 5 o - - 2 5 o o o 2 3 o o o 2 4 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
TiOs4Si crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 12-coordinate geometry to three equivalent Os(2), six equivalent Os(1), and three equivalent Si(1) atoms. All Ti(1)-Os(2) bond lengths are 3.04 Å. There are three shorter (2.03 Å) and three longer (3.29 Å) Ti(1)-Os(1) bond lengths. All Ti(1)-Si(1) bond lengths are 3.25 Å. There are two inequivalent Os sites. In the first Os site, Os(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Os(1), and three equivalent Si(1) atoms. All Os(2)-Os(1) bond lengths are 1.63 Å. All Os(2)-Si(1) bond lengths are 3.03 Å. In the second Os site, Os(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1), one Os(2), two equivalent Os(1), and two equivalent Si(1) atoms. Both Os(1)-Os(1) bond lengths are 0.94 Å. Both Os(1)-Si(1) bond lengths are 2.87 Å. Si(1) is bonded to three equivalent Ti(1), three equivalent Os(2), and six equivalent Os(1) atoms to form distorted face-sharing SiTi3Os9 cuboctahedra.