data_SrHfTlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfTlRu
_chemical_formula_sum   'Sr1 Hf1 Tl1 Ru1'
_cell_volume   86.84
_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
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.27  0.27  0.27  1.0
  Tl  Tl3  1  0.76  0.76  0.76  1.0
  Ru  Ru1  1  0.51  0.51  0.51  1.0

data_SrHfTlRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrHfTlRu
_chemical_formula_sum   'Sr3 Hf3 Tl3 Ru3'
_cell_volume   260.53
_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
  Hf  Hf1  3  0.0  0.0  0.73  1.0
  Tl  Tl2  3  0.0  0.0  0.24  1.0
  Ru  Ru3  3  0.0  0.0  0.49  1.0

Sr Hf Tl Ru
Sr Hf Tl Ru 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
SrHfRuTl crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 14-coordinate geometry to four equivalent Hf(1), six equivalent Ru(1), and four equivalent Tl(1) atoms. There are three shorter (2.96 Å) and one longer (3.31 Å) Sr(1)-Hf(1) bond length. There are three shorter (3.41 Å) and three longer (3.62 Å) Sr(1)-Ru(1) bond lengths. There is one shorter (2.95 Å) and three longer (3.08 Å) Sr(1)-Tl(1) bond lengths. Hf(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Ru(1) atoms. There is one shorter (2.95 Å) and three longer (3.08 Å) Hf(1)-Ru(1) bond lengths. Ru(1) is bonded in a 8-coordinate geometry to six equivalent Sr(1), four equivalent Hf(1), and four equivalent Tl(1) atoms. There is one shorter (2.95 Å) and three longer (3.08 Å) Ru(1)-Tl(1) bond lengths. Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sr(1) and four equivalent Ru(1) atoms.