data_TlNiOs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiOs4
_chemical_formula_sum   'Tl1 Ni1 Os4'
_cell_volume   99.57
_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  Tl5  1  0.52  0.52  0.52  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.6  0.6  0.75  1.0
  Os  Os2  1  0.6  0.75  0.6  1.0
  Os  Os3  1  0.75  0.6  0.6  1.0
  Os  Os4  1  0.75  0.75  0.75  1.0

data_TlNiOs4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlNiOs4
_chemical_formula_sum   'Tl3 Ni3 Os12'
_cell_volume   298.71
_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  0.48  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Os  Os2  9  0.05  0.1  0.35  1.0
  Os  Os3  3  0.0  0.0  0.25  1.0

Tl Ni Os Os Os Os
Tl Ni Os Os Os Os 0 4 o o o 0 3 o o o 0 2 o o o 1 5 - - - 1 5 - - o 1 5 o - - 1 5 - o - 1 4 - - o 1 4 - o - 1 4 o - - 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - - o 1 2 - o - 1 2 o - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
Os4NiTl crystallizes in the trigonal R3m space group. There are two inequivalent Os sites. In the first Os site, Os(2) is bonded in a 7-coordinate geometry to three equivalent Os(1), one Ni(1), and three equivalent Tl(1) atoms. All Os(2)-Os(1) bond lengths are 1.35 Å. The Os(2)-Ni(1) bond length is 3.14 Å. All Os(2)-Tl(1) bond lengths are 3.25 Å. In the second Os site, Os(1) is bonded in a 2-coordinate geometry to one Os(2), two equivalent Os(1), two equivalent Ni(1), and one Tl(1) atom. Both Os(1)-Os(1) bond lengths are 0.78 Å. Both Os(1)-Ni(1) bond lengths are 2.81 Å. The Os(1)-Tl(1) bond length is 1.79 Å. Ni(1) is bonded in a 7-coordinate geometry to one Os(2) and six equivalent Os(1) atoms. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Os(1) and three equivalent Os(2) atoms.