data_SrTl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl5
_chemical_formula_sum   'Sr1 Tl5'
_cell_volume   194.64
_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  Sr0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.3  0.3  0.3  1.0
  Tl  Tl2  1  0.75  0.75  0.75  1.0
  Tl  Tl3  1  0.45  0.75  0.45  1.0
  Tl  Tl4  1  0.45  0.45  0.75  1.0
  Tl  Tl5  1  0.75  0.45  0.45  1.0

data_SrTl5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   15.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrTl5
_chemical_formula_sum   'Sr3 Tl15'
_cell_volume   583.91
_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  0.0  1.0
  Tl  Tl1  9  0.1  0.2  0.45  1.0
  Tl  Tl2  3  0.0  0.0  0.25  1.0
  Tl  Tl3  3  0.0  0.0  0.7  1.0

Sr Tl Tl Tl Tl Tl
SrTl5 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 13-coordinate geometry to three equivalent Tl(1), four equivalent Tl(2), and six equivalent Tl(3) atoms. All Sr(1)-Tl(1) bond lengths are 3.79 Å. There are three shorter (3.97 Å) and one longer (4.04 Å) Sr(1)-Tl(2) bond length. All Sr(1)-Tl(3) bond lengths are 3.82 Å. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a hexagonal planar geometry to three equivalent Sr(1) and three equivalent Tl(3) atoms. All Tl(1)-Tl(3) bond lengths are 2.96 Å. In the second Tl site, Tl(2) is bonded in a 7-coordinate geometry to four equivalent Sr(1) and three equivalent Tl(3) atoms. All Tl(2)-Tl(3) bond lengths are 3.31 Å. In the third Tl site, Tl(3) is bonded in a 2-coordinate geometry to two equivalent Sr(1), one Tl(1), one Tl(2), and two equivalent Tl(3) atoms. Both Tl(3)-Tl(3) bond lengths are 1.91 Å.