data_KLiTlTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiTlTc
_chemical_formula_sum   'K1 Li1 Tl1 Tc1'
_cell_volume   98.4
_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  0.83  0.83  0.83  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.66  0.66  0.66  1.0
  Tc  Tc2  1  0.5  0.5  0.5  1.0

data_KLiTlTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiTlTc
_chemical_formula_sum   'K3 Li3 Tl3 Tc3'
_cell_volume   295.19
_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  0.17  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.34  1.0
  Tc  Tc3  3  0.0  0.0  0.5  1.0

K Li Tl Tc
K Li Tl Tc 0 2 o o o 0 1 + + + 2 3 o o o 
KLiTcTl crystallizes in the trigonal R3m space group. K(1) is bonded to one Li(1), three equivalent Tc(1), and one Tl(1) atom to form distorted KLiTlTc3 trigonal bipyramids that share corners with six equivalent K(1)LiTlTc3 trigonal bipyramids,  a cornercorner with one Tc(1)K3Tl trigonal pyramid, corners with three equivalent Li(1)KTl3 trigonal pyramids, and edges with three equivalent Tl(1)KLi3Tc trigonal bipyramids. The K(1)-Li(1) bond length is 2.13 Å. All K(1)-Tc(1) bond lengths are 2.99 Å. The K(1)-Tl(1) bond length is 2.13 Å. Li(1) is bonded to one K(1) and three equivalent Tl(1) atoms to form LiKTl3 trigonal pyramids that share  a cornercorner with one Tl(1)KLi3Tc trigonal bipyramid, corners with three equivalent K(1)LiTlTc3 trigonal bipyramids, corners with six equivalent Li(1)KTl3 trigonal pyramids, and edges with three equivalent Tc(1)K3Tl trigonal pyramids. All Li(1)-Tl(1) bond lengths are 2.99 Å. Tc(1) is bonded to three equivalent K(1) and one Tl(1) atom to form TcK3Tl trigonal pyramids that share  a cornercorner with one K(1)LiTlTc3 trigonal bipyramid, corners with three equivalent Tl(1)KLi3Tc trigonal bipyramids, corners with six equivalent Tc(1)K3Tl trigonal pyramids, and edges with three equivalent Li(1)KTl3 trigonal pyramids. The Tc(1)-Tl(1) bond length is 2.13 Å. Tl(1) is bonded to one K(1), three equivalent Li(1), and one Tc(1) atom to form distorted TlKLi3Tc trigonal bipyramids that share corners with six equivalent Tl(1)KLi3Tc trigonal bipyramids,  a cornercorner with one Li(1)KTl3 trigonal pyramid, corners with three equivalent Tc(1)K3Tl trigonal pyramids, and edges with three equivalent K(1)LiTlTc3 trigonal bipyramids.