data_Tl17Sn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48
_cell_length_b   10.48
_cell_length_c   10.48
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl17Sn12
_chemical_formula_sum   'Tl17 Sn12'
_cell_volume   886.7
_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
  Tl  Tl12  1  0.72  0.56  0.72  1.0
  Tl  Tl13  1  0.34  0.5  0.34  1.0
  Tl  Tl14  1  0.72  0.55  0.28  1.0
  Tl  Tl15  1  0.28  0.55  0.72  1.0
  Tl  Tl16  1  0.72  0.28  0.55  1.0
  Tl  Tl17  1  0.28  0.72  0.55  1.0
  Tl  Tl18  1  0.34  0.34  0.5  1.0
  Tl  Tl19  1  0.72  0.72  0.56  1.0
  Tl  Tl20  1  0.55  0.28  0.72  1.0
  Tl  Tl21  1  0.55  0.72  0.28  1.0
  Tl  Tl22  1  0.56  0.72  0.72  1.0
  Tl  Tl23  1  0.5  0.34  0.34  1.0
  Tl  Tl24  1  0.14  0.86  0.14  1.0
  Tl  Tl25  1  0.91  0.91  0.91  1.0
  Tl  Tl26  1  0.14  0.14  0.86  1.0
  Tl  Tl27  1  0.86  0.14  0.14  1.0
  Tl  Tl28  1  0.0  0.0  0.0  1.0
  Sn  Sn0  1  0.97  0.26  0.97  1.0
  Sn  Sn1  1  0.08  0.32  0.08  1.0
  Sn  Sn2  1  0.92  0.79  0.08  1.0
  Sn  Sn3  1  0.08  0.79  0.92  1.0
  Sn  Sn4  1  0.92  0.08  0.79  1.0
  Sn  Sn5  1  0.08  0.92  0.79  1.0
  Sn  Sn6  1  0.08  0.08  0.32  1.0
  Sn  Sn7  1  0.97  0.97  0.26  1.0
  Sn  Sn8  1  0.79  0.08  0.92  1.0
  Sn  Sn9  1  0.79  0.92  0.08  1.0
  Sn  Sn10  1  0.26  0.97  0.97  1.0
  Sn  Sn11  1  0.32  0.08  0.08  1.0

data_Tl17Sn12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   17.12
_cell_length_b   17.12
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl17Sn12
_chemical_formula_sum   'Tl51 Sn36'
_cell_volume   2660.09
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Tl  Tl0  18  0.03  0.23  0.52  1.0
  Tl  Tl1  9  0.05  0.11  0.66  1.0
  Tl  Tl2  9  0.09  0.18  0.05  1.0
  Tl  Tl3  9  0.11  0.06  0.39  1.0
  Tl  Tl4  3  0.0  0.0  0.0  1.0
  Tl  Tl5  3  0.0  0.0  0.91  1.0
  Sn  Sn6  18  0.15  0.01  0.93  1.0
  Sn  Sn7  9  0.16  0.08  0.16  1.0
  Sn  Sn8  9  0.2  0.1  0.07  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn
Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn 0 11 o o o 0 6 o o o 0 8 o o o 0 7 o o o 0 10 o o o 0 4 o o o 0 20 + o o 0 19 o o + 0 13 o o o 1 18 o o o 1 5 o o o 1 11 o o o 1 6 o o o 1 9 o o o 1 10 o o o 1 7 o o o 2 11 o o o 2 9 o o o 2 7 o o o 3 5 o o o 3 6 o o o 3 10 o o o 4 11 o o o 4 8 o o o 5 10 o o o 6 23 o o o 6 8 o o o 6 11 o o o 6 10 o o o 7 11 o o o 7 9 o o o 7 10 o o o 7 22 + o o 7 21 o + o 7 13 o o o 10 25 o + o 10 26 o o + 10 13 o o o 11 28 o o o 12 20 o o - 12 19 - o o 13 16 + + + 14 21 - o o 14 22 o - o 15 25 o o - 15 26 o - o 17 18 + o + 17 21 o o o 17 25 o o o 19 26 o o o 19 24 o o o 20 22 o o o 20 27 o o o 21 25 o o o 22 27 o o o 23 24 - - o 24 26 o o o 27 28 o + + 