data_TiOs4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs4W
_chemical_formula_sum   'Ti1 Os4 W1'
_cell_volume   94.73
_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  Ti4  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.71  0.71  0.52  1.0
  Os  Os1  1  0.71  0.52  0.71  1.0
  Os  Os2  1  0.52  0.71  0.71  1.0
  Os  Os3  1  0.52  0.52  0.52  1.0
  W  W5  1  0.81  0.81  0.81  1.0

data_TiOs4W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiOs4W
_chemical_formula_sum   'Ti3 Os12 W3'
_cell_volume   284.18
_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  0.13  0.06  0.35  1.0
  Os  Os2  3  0.0  0.0  0.48  1.0
  W  W3  3  0.0  0.0  0.19  1.0

Ti Os Os Os Os W
TiWOs4 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a trigonal pyramidal geometry to one W(1) and three equivalent Os(1) atoms. The Ti(1)-W(1) bond length is 2.39 Å. All Ti(1)-Os(1) bond lengths are 2.41 Å. W(1) is bonded in a 1-coordinate geometry to one Ti(1), three equivalent Os(1), and three equivalent Os(2) atoms. All W(1)-Os(1) bond lengths are 2.08 Å. All W(1)-Os(2) bond lengths are 3.02 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 5-coordinate geometry to one Ti(1), one W(1), one Os(2), and two equivalent Os(1) atoms. The Os(1)-Os(2) bond length is 1.67 Å. Both Os(1)-Os(1) bond lengths are 0.96 Å. In the second Os site, Os(2) is bonded in a 6-coordinate geometry to three equivalent W(1) and three equivalent Os(1) atoms.