data_KTl2Os
_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   KTl2Os
_chemical_formula_sum   'K1 Tl2 Os1'
_cell_volume   99.45
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.68  0.68  0.68  1.0
  Tl  Tl3  1  0.52  0.52  0.52  1.0
  Os  Os1  1  0.84  0.84  0.84  1.0

data_KTl2Os
_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   KTl2Os
_chemical_formula_sum   'K3 Tl6 Os3'
_cell_volume   298.35
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.32  1.0
  Tl  Tl2  3  0.0  0.0  0.48  1.0
  Os  Os3  3  0.0  0.0  0.16  1.0

K Tl Tl Os
K Tl Tl Os 0 3 - - - 1 2 o o o 1 3 o o o 
KOsTl2 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to one Os(1) and three equivalent Tl(1) atoms. The K(1)-Os(1) bond length is 2.06 Å. All K(1)-Tl(1) bond lengths are 3.01 Å. Os(1) is bonded in a distorted linear geometry to one K(1), one Tl(1), and three equivalent Tl(2) atoms. The Os(1)-Tl(1) bond length is 2.06 Å. All Os(1)-Tl(2) bond lengths are 3.01 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to three equivalent K(1), one Os(1), and one Tl(2) atom to form distorted TlK3TlOs trigonal bipyramids that share corners with six equivalent Tl(1)K3TlOs trigonal bipyramids and corners with three equivalent Tl(2)TlOs3 trigonal pyramids. The Tl(1)-Tl(2) bond length is 2.06 Å. In the second Tl site, Tl(2) is bonded to three equivalent Os(1) and one Tl(1) atom to form distorted TlTlOs3 trigonal pyramids that share corners with three equivalent Tl(1)K3TlOs trigonal bipyramids and corners with six equivalent Tl(2)TlOs3 trigonal pyramids.