data_ScTl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ag
_chemical_formula_sum   'Sc1 Tl2 Ag1'
_cell_volume   93.7
_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  0.41  0.41  0.41  1.0
  Tl  Tl3  1  0.6  0.6  0.6  1.0
  Ag  Ag0  1  0.8  0.8  0.8  1.0

data_ScTl2Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTl2Ag
_chemical_formula_sum   'Sc3 Tl6 Ag3'
_cell_volume   281.1
_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  0.4  1.0
  Tl  Tl2  3  0.0  0.0  0.59  1.0
  Ag  Ag3  3  0.0  0.0  0.2  1.0

Sc Tl Tl Ag
Sc Tl Tl Ag 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 
ScAgTl2 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a distorted single-bond geometry to one Ag(1) and three equivalent Tl(1) atoms. The Sc(1)-Ag(1) bond length is 2.47 Å. All Sc(1)-Tl(1) bond lengths are 3.09 Å. Ag(1) is bonded in a distorted linear geometry to one Sc(1), one Tl(2), and three equivalent Tl(1) atoms. The Ag(1)-Tl(2) bond length is 2.47 Å. All Ag(1)-Tl(1) bond lengths are 3.04 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to three equivalent Sc(1), three equivalent Ag(1), and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 2.47 Å. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one Ag(1) and one Tl(1) atom.