data_TlOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlOsSe2
_chemical_formula_sum   'Tl1 Os1 Se2'
_cell_volume   78.14
_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
  Tl  Tl3  1  0.09  0.09  0.09  1.0
  Os  Os0  1  0.39  0.39  0.39  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.7  0.7  0.7  1.0

data_TlOsSe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   11.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlOsSe2
_chemical_formula_sum   'Tl3 Os3 Se6'
_cell_volume   234.42
_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
  Tl  Tl0  3  0.0  0.0  0.91  1.0
  Os  Os1  3  0.0  0.0  0.61  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0
  Se  Se3  3  0.0  0.0  0.3  1.0

Tl Os Se Se
OsTlSe2 crystallizes in the trigonal R3m space group. Os(1) is bonded in a 10-coordinate geometry to four equivalent Tl(1), three equivalent Se(1), and three equivalent Se(2) atoms. There are three shorter (2.79 Å) and one longer (3.57 Å) Os(1)-Tl(1) bond length. All Os(1)-Se(1) bond lengths are 2.86 Å. All Os(1)-Se(2) bond lengths are 2.79 Å. Tl(1) is bonded in a single-bond geometry to four equivalent Os(1), one Se(1), and three equivalent Se(2) atoms. The Tl(1)-Se(1) bond length is 1.06 Å. All Tl(1)-Se(2) bond lengths are 2.86 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to three equivalent Os(1), one Tl(1), and three equivalent Se(2) atoms. All Se(1)-Se(2) bond lengths are 2.79 Å. In the second Se site, Se(2) is bonded in a 9-coordinate geometry to three equivalent Os(1), three equivalent Tl(1), and three equivalent Se(1) atoms.