data_K12Te17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.15
_cell_length_b   12.15
_cell_length_c   12.15
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K12Te17
_chemical_formula_sum   'K12 Te17'
_cell_volume   1381.24
_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
  K  K0  1  0.15  0.26  0.15  1.0
  K  K1  1  0.87  0.28  0.87  1.0
  K  K2  1  0.13  0.76  0.87  1.0
  K  K3  1  0.87  0.76  0.13  1.0
  K  K4  1  0.13  0.87  0.76  1.0
  K  K5  1  0.87  0.13  0.76  1.0
  K  K6  1  0.87  0.87  0.28  1.0
  K  K7  1  0.15  0.15  0.26  1.0
  K  K8  1  0.76  0.87  0.13  1.0
  K  K9  1  0.76  0.13  0.87  1.0
  K  K10  1  0.26  0.15  0.15  1.0
  K  K11  1  0.28  0.87  0.87  1.0
  Te  Te12  1  0.59  0.16  0.59  1.0
  Te  Te13  1  0.43  0.14  0.43  1.0
  Te  Te14  1  0.59  0.87  0.41  1.0
  Te  Te15  1  0.41  0.87  0.59  1.0
  Te  Te16  1  0.59  0.41  0.87  1.0
  Te  Te17  1  0.41  0.59  0.87  1.0
  Te  Te18  1  0.43  0.43  0.14  1.0
  Te  Te19  1  0.59  0.59  0.16  1.0
  Te  Te20  1  0.87  0.41  0.59  1.0
  Te  Te21  1  0.87  0.59  0.41  1.0
  Te  Te22  1  0.16  0.59  0.59  1.0
  Te  Te23  1  0.14  0.43  0.43  1.0
  Te  Te24  1  0.1  0.9  0.1  1.0
  Te  Te25  1  0.92  0.92  0.92  1.0
  Te  Te26  1  0.1  0.1  0.9  1.0
  Te  Te27  1  0.9  0.1  0.1  1.0
  Te  Te28  1  0.0  0.0  0.0  1.0

data_K12Te17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   19.84
_cell_length_b   19.84
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K12Te17
_chemical_formula_sum   'K36 Te51'
_cell_volume   4143.73
_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
  K  K0  18  0.17  0.45  0.59  1.0
  K  K1  9  0.07  0.04  0.19  1.0
  K  K2  9  0.2  0.39  0.67  1.0
  Te  Te3  18  0.12  0.42  0.29  1.0
  Te  Te4  9  0.05  0.52  0.11  1.0
  Te  Te5  9  0.06  0.13  0.03  1.0
  Te  Te6  9  0.1  0.19  0.33  1.0
  Te  Te7  3  0.0  0.0  0.0  1.0
  Te  Te8  3  0.0  0.0  0.92  1.0

K K K K K K K K K K K K Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te
K12Te17 crystallizes in the trigonal R3m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to two equivalent K(1), one Te(6), two equivalent Te(2), and two equivalent Te(4) atoms. Both K(1)-K(1) bond lengths are 2.19 Å. The K(1)-Te(6) bond length is 2.59 Å. Both K(1)-Te(2) bond lengths are 3.40 Å. Both K(1)-Te(4) bond lengths are 2.67 Å. In the second K site, K(2) is bonded in a 3-coordinate geometry to two equivalent K(3) and one Te(1) atom. Both K(2)-K(3) bond lengths are 1.79 Å. The K(2)-Te(1) bond length is 3.32 Å. In the third K site, K(3) is bonded in a 6-coordinate geometry to one K(2), one K(3), one Te(1), one Te(3), one Te(4), and one Te(5) atom. The K(3)-K(3) bond length is 2.19 Å. The K(3)-Te(1) bond length is 3.51 Å. The K(3)-Te(3) bond length is 3.67 Å. The K(3)-Te(4) bond length is 3.05 Å. The K(3)-Te(5) bond length is 3.86 Å. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(3), one Te(2), and two equivalent Te(3) atoms. The Te(1)-Te(2) bond length is 2.08 Å. Both Te(1)-Te(3) bond lengths are 3.38 Å. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Te(1) atom. In the third Te site, Te(3) is bonded in a distorted single-bond geometry to one K(3) and one Te(1) atom. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(3), and one Te(6) atom. The Te(4)-Te(6) bond length is 2.22 Å. In the fifth Te site, Te(5) is bonded in a single-bond geometry to six equivalent K(3) and one Te(6) atom. The Te(5)-Te(6) bond length is 0.97 Å. In the sixth Te site, Te(6) is bonded in a distorted single-bond geometry to three equivalent K(1), one Te(5), and three equivalent Te(4) atoms.