data_Ti4OsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4OsSe
_chemical_formula_sum   'Ti4 Os1 Se1'
_cell_volume   95.9
_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  Ti2  1  0.53  0.53  0.73  1.0
  Ti  Ti3  1  0.53  0.73  0.53  1.0
  Ti  Ti4  1  0.73  0.53  0.53  1.0
  Ti  Ti5  1  0.73  0.73  0.73  1.0
  Os  Os0  1  0.45  0.45  0.45  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Ti4OsSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4OsSe
_chemical_formula_sum   'Ti12 Os3 Se3'
_cell_volume   287.7
_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  9  0.07  0.13  0.4  1.0
  Ti  Ti1  3  0.0  0.0  0.27  1.0
  Os  Os2  3  0.0  0.0  0.55  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Ti Ti Ti Ti Os Se
Ti4OsSe crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(1), one Os(1), and two equivalent Se(1) atoms. The Ti(1)-Ti(2) bond length is 1.79 Å. Both Ti(1)-Ti(1) bond lengths are 1.03 Å. The Ti(1)-Os(1) bond length is 1.98 Å. Both Ti(1)-Se(1) bond lengths are 2.85 Å. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Os(1), and four equivalent Se(1) atoms. All Ti(2)-Os(1) bond lengths are 3.03 Å. There are three shorter (3.08 Å) and one longer (3.35 Å) Ti(2)-Se(1) bond length. Os(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and three equivalent Se(1) atoms. All Os(1)-Se(1) bond lengths are 3.31 Å. Se(1) is bonded in a 13-coordinate geometry to four equivalent Ti(2), six equivalent Ti(1), and three equivalent Os(1) atoms.