data_ScNbTl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbTl4
_chemical_formula_sum   'Sc1 Nb1 Tl4'
_cell_volume   150.52
_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
  Nb  Nb0  1  0.33  0.33  0.33  1.0
  Tl  Tl2  1  0.28  0.28  0.17  1.0
  Tl  Tl3  1  0.28  0.17  0.28  1.0
  Tl  Tl4  1  0.17  0.28  0.28  1.0
  Tl  Tl5  1  0.17  0.17  0.17  1.0

data_ScNbTl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   14.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScNbTl4
_chemical_formula_sum   'Sc3 Nb3 Tl12'
_cell_volume   451.56
_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
  Nb  Nb1  3  0.0  0.0  0.67  1.0
  Tl  Tl2  9  0.07  0.04  0.76  1.0
  Tl  Tl3  3  0.0  0.0  0.83  1.0

Sc Nb Tl Tl Tl Tl
ScNbTl4 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a distorted single-bond geometry to three equivalent Nb(1) and one Tl(2) atom. All Sc(1)-Nb(1) bond lengths are 3.45 Å. The Sc(1)-Tl(2) bond length is 2.47 Å. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent Tl(1) atoms. All Nb(1)-Tl(1) bond lengths are 1.41 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Sc(1) and three equivalent Tl(1) atoms. All Tl(2)-Tl(1) bond lengths are 1.10 Å. In the second Tl site, Tl(1) is bonded in a 2-coordinate geometry to one Nb(1), one Tl(2), and two equivalent Tl(1) atoms. Both Tl(1)-Tl(1) bond lengths are 0.64 Å.