data_Sn24Te5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.27
_cell_length_b   10.27
_cell_length_c   10.27
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn24Te5
_chemical_formula_sum   'Sn24 Te5'
_cell_volume   833.26
_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
  Sn  Sn0  1  0.49  0.92  0.08  1.0
  Sn  Sn1  1  0.49  0.08  0.92  1.0
  Sn  Sn2  1  0.36  0.08  0.08  1.0
  Sn  Sn3  1  0.43  0.85  0.85  1.0
  Sn  Sn4  1  0.92  0.49  0.08  1.0
  Sn  Sn5  1  0.08  0.49  0.92  1.0
  Sn  Sn6  1  0.85  0.43  0.85  1.0
  Sn  Sn7  1  0.08  0.36  0.08  1.0
  Sn  Sn8  1  0.85  0.85  0.43  1.0
  Sn  Sn9  1  0.08  0.08  0.36  1.0
  Sn  Sn10  1  0.08  0.92  0.49  1.0
  Sn  Sn11  1  0.92  0.08  0.49  1.0
  Sn  Sn12  1  0.31  0.74  0.26  1.0
  Sn  Sn13  1  0.31  0.26  0.74  1.0
  Sn  Sn14  1  0.62  0.19  0.19  1.0
  Sn  Sn15  1  0.55  0.74  0.74  1.0
  Sn  Sn16  1  0.74  0.31  0.26  1.0
  Sn  Sn17  1  0.26  0.31  0.74  1.0
  Sn  Sn18  1  0.74  0.55  0.74  1.0
  Sn  Sn19  1  0.19  0.62  0.19  1.0
  Sn  Sn20  1  0.74  0.74  0.55  1.0
  Sn  Sn21  1  0.19  0.19  0.62  1.0
  Sn  Sn22  1  0.26  0.74  0.31  1.0
  Sn  Sn23  1  0.74  0.26  0.31  1.0
  Te  Te24  1  0.23  0.23  0.77  1.0
  Te  Te25  1  0.23  0.77  0.23  1.0
  Te  Te26  1  0.7  0.7  0.7  1.0
  Te  Te27  1  0.77  0.23  0.23  1.0
  Te  Te28  1  0.0  0.0  0.0  1.0

data_Sn24Te5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.77
_cell_length_b   16.77
_cell_length_c   10.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn24Te5
_chemical_formula_sum   'Sn72 Te15'
_cell_volume   2499.79
_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
  Sn  Sn0  18  0.09  0.34  0.83  1.0
  Sn  Sn1  18  0.16  0.36  0.1  1.0
  Sn  Sn2  9  0.06  0.53  0.38  1.0
  Sn  Sn3  9  0.06  0.13  0.68  1.0
  Sn  Sn4  9  0.19  0.38  0.0  1.0
  Sn  Sn5  9  0.19  0.09  0.17  1.0
  Te  Te6  9  0.03  0.52  0.74  1.0
  Te  Te7  3  0.0  0.0  0.0  1.0
  Te  Te8  3  0.0  0.0  0.7  1.0

Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Te Te Te Te Te
Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Te Te Te Te Te 0 3 o o - 0 14 o + o 0 2 o + o 1 2 o o + 1 3 o - o 1 14 o o + 2 14 o o o 2 28 o o o 3 15 o o o 4 6 o o - 4 7 + o o 4 19 + o o 5 6 - o o 5 7 o o + 5 19 o o + 6 18 o o o 7 19 o o o 7 28 o o o 8 20 o o o 8 11 o + o 8 10 + o o 9 11 - o o 9 10 o - o 9 21 o o o 9 28 o o o 10 21 o + o 11 21 + o o 12 22 o o o 12 19 o o o 12 25 o o o 13 17 o o o 13 21 o o o 13 24 o o o 14 16 o o o 14 23 o o o 15 26 o o o 15 28 + + + 16 23 o o o 16 27 o o o 17 21 o o o 17 24 o o o 18 26 o o o 18 28 + + + 19 22 o o o 20 26 o o o 20 28 + + + 22 25 o o o 23 27 o o o 26 28 + + + 
Sn24Te5 crystallizes in the trigonal R3m space group. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one Sn(2), one Sn(3), and one Sn(5) atom. The Sn(1)-Sn(2) bond length is 2.40 Å. The Sn(1)-Sn(3) bond length is 1.97 Å. The Sn(1)-Sn(5) bond length is 2.24 Å. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one Sn(5), two equivalent Sn(1), and one Te(3) atom. The Sn(2)-Sn(5) bond length is 2.20 Å. The Sn(2)-Te(3) bond length is 3.27 Å. In the third Sn site, Sn(3) is bonded in a distorted trigonal planar geometry to one Sn(6) and two equivalent Sn(1) atoms. The Sn(3)-Sn(6) bond length is 2.25 Å. In the fourth Sn site, Sn(4) is bonded in a 3-coordinate geometry to one Sn(4), one Sn(5), and one Te(1) atom. The Sn(4)-Sn(4) bond length is 0.73 Å. The Sn(4)-Sn(5) bond length is 1.12 Å. The Sn(4)-Te(1) bond length is 1.02 Å. In the fifth Sn site, Sn(5) is bonded in a 6-coordinate geometry to one Sn(2), two equivalent Sn(1), two equivalent Sn(4), and one Te(1) atom. The Sn(5)-Te(1) bond length is 1.36 Å. In the sixth Sn site, Sn(6) is bonded in a distorted single-bond geometry to one Sn(3) and one Te(2) atom. The Sn(6)-Te(2) bond length is 1.84 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one Sn(5) and two equivalent Sn(4) atoms. In the second Te site, Te(2) is bonded in a distorted trigonal planar geometry to three equivalent Sn(6) and one Te(3) atom. The Te(2)-Te(3) bond length is 3.05 Å. In the third Te site, Te(3) is bonded in a distorted trigonal pyramidal geometry to three equivalent Sn(2) and one Te(2) atom.