data_TiAl4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl4Os
_chemical_formula_sum   'Ti1 Al4 Os1'
_cell_volume   89.86
_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  0.0  0.0  0.0  1.0
  Al  Al0  1  0.45  0.45  0.66  1.0
  Al  Al1  1  0.45  0.66  0.45  1.0
  Al  Al2  1  0.66  0.45  0.45  1.0
  Al  Al3  1  0.66  0.66  0.66  1.0
  Os  Os4  1  0.33  0.33  0.33  1.0

data_TiAl4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiAl4Os
_chemical_formula_sum   'Ti3 Al12 Os3'
_cell_volume   269.58
_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
  Al  Al1  9  0.07  0.15  0.48  1.0
  Al  Al2  3  0.0  0.0  0.34  1.0
  Os  Os3  3  0.0  0.0  0.67  1.0

Ti Al Al Al Al Os
TiOsAl4 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 15-coordinate geometry to three equivalent Os(1), three equivalent Al(2), and nine equivalent Al(1) atoms. All Ti(1)-Os(1) bond lengths are 2.90 Å. All Ti(1)-Al(2) bond lengths are 2.90 Å. There are six shorter (3.21 Å) and three longer (3.22 Å) Ti(1)-Al(1) bond lengths. Os(1) is bonded to three equivalent Ti(1), three equivalent Al(2), and six equivalent Al(1) atoms to form a mixture of corner and edge-sharing OsTi3Al9 cuboctahedra. All Os(1)-Al(2) bond lengths are 2.90 Å. There are three shorter (2.38 Å) and three longer (2.91 Å) Os(1)-Al(1) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to three equivalent Ti(1), two equivalent Os(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.90 Å. Both Al(1)-Al(1) bond lengths are 1.10 Å. In the second Al site, Al(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Os(1), and three equivalent Al(1) atoms.