data_ScTl2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Pb
_chemical_formula_sum   'Sc1 Tl2 Pb1'
_cell_volume   111.84
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.74  0.74  0.74  1.0
  Tl  Tl3  1  0.82  0.82  0.82  1.0
  Pb  Pb0  1  0.91  0.91  0.91  1.0

data_ScTl2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTl2Pb
_chemical_formula_sum   'Sc3 Tl6 Pb3'
_cell_volume   335.51
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.18  1.0
  Tl  Tl2  3  0.0  0.0  0.26  1.0
  Pb  Pb3  3  0.0  0.0  0.09  1.0

Sc Tl Tl Pb
Sc Tl Tl Pb 0 3 - - - 1 2 o o o 2 3 o o o 
ScTl2Pb crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to three equivalent Tl(1) and one Pb(1) atom. All Sc(1)-Tl(1) bond lengths are 3.25 Å. The Sc(1)-Pb(1) bond length is 1.17 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to three equivalent Sc(1) and one Tl(2) atom to form distorted corner-sharing TlSc3Tl tetrahedra. The Tl(1)-Tl(2) bond length is 1.17 Å. In the second Tl site, Tl(2) is bonded in a distorted linear geometry to one Tl(1) and one Pb(1) atom. The Tl(2)-Pb(1) bond length is 1.17 Å. Pb(1) is bonded in a linear geometry to one Sc(1) and one Tl(2) atom.