data_Tl3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Os
_chemical_formula_sum   'Tl6 Os2'
_cell_volume   179.23
_cell_formula_units_Z   2
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  Tl2  1  0.41  0.0  0.82  1.0
  Tl  Tl3  1  0.23  0.0  0.82  1.0
  Tl  Tl4  1  0.82  0.41  0.0  1.0
  Tl  Tl5  1  0.82  0.23  0.0  1.0
  Tl  Tl6  1  0.0  0.82  0.23  1.0
  Tl  Tl7  1  0.0  0.82  0.41  1.0
  Os  Os0  1  0.82  0.82  0.82  1.0
  Os  Os1  1  0.0  0.0  0.0  1.0

data_Tl3Os
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   9.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Tl3Os
_chemical_formula_sum   'Tl18 Os6'
_cell_volume   537.7
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  9  -0.0  0.59  0.41  1.0
  Tl  Tl1  9  0.14  0.68  0.68  1.0
  Os  Os2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.82  1.0

Tl Tl Tl Tl Tl Tl Os Os
OsTl3 crystallizes in the trigonal R3 space group. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a distorted tetrahedral geometry to one Os(2) and three equivalent Tl(1) atoms. The Os(1)-Os(2) bond length is 1.77 Å. All Os(1)-Tl(1) bond lengths are 2.52 Å. In the second Os site, Os(2) is bonded in a distorted trigonal pyramidal geometry to one Os(1) and three equivalent Tl(2) atoms. All Os(2)-Tl(2) bond lengths are 1.64 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted bent 150 degrees geometry to one Os(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.02 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Os(2) and one Tl(1) atom.