data_SrSc2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2Tl
_chemical_formula_sum   'Sr1 Sc2 Tl1'
_cell_volume   113.41
_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
  Sr  Sr2  1  0.84  0.84  0.84  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.92  0.92  0.92  1.0
  Tl  Tl3  1  0.76  0.76  0.76  1.0

data_SrSc2Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   13.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrSc2Tl
_chemical_formula_sum   'Sr3 Sc6 Tl3'
_cell_volume   340.24
_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
  Sr  Sr0  3  0.0  0.0  0.16  1.0
  Sc  Sc1  3  0.0  0.0  -0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.08  1.0
  Tl  Tl3  3  0.0  0.0  0.24  1.0

Sr Sc Sc Tl
SrSc2Tl crystallizes in the trigonal R3m space group. Sr(1) is bonded in a linear geometry to one Sc(2) and one Tl(1) atom. The Sr(1)-Sc(2) bond length is 1.05 Å. The Sr(1)-Tl(1) bond length is 1.05 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Sc(2) and three equivalent Tl(1) atoms to form distorted corner-sharing ScScTl3 tetrahedra. The Sc(1)-Sc(2) bond length is 1.05 Å. All Sc(1)-Tl(1) bond lengths are 3.39 Å. In the second Sc site, Sc(2) is bonded in a linear geometry to one Sr(1) and one Sc(1) atom. Tl(1) is bonded in a single-bond geometry to one Sr(1) and three equivalent Sc(1) atoms.