data_K2TeI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.67
_cell_length_c   14.16
_cell_angle_alpha   90.0
_cell_angle_beta   125.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TeI6
_chemical_formula_sum   'K4 Te2 I12'
_cell_volume   823.41
_cell_formula_units_Z   2
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  0.2  0.57  0.93  1.0
  K  K1  1  0.93  0.9  0.86  1.0
  K  K2  1  0.85  0.1  0.65  1.0
  K  K3  1  0.12  0.77  0.72  1.0
  Te  Te4  1  0.0  0.0  0.0  1.0
  Te  Te5  1  0.92  0.34  0.79  1.0
  I  I6  1  0.29  0.07  0.89  1.0
  I  I7  1  0.84  0.4  0.9  1.0
  I  I8  1  0.76  0.6  0.69  1.0
  I  I9  1  0.21  0.27  0.68  1.0
  I  I10  1  0.36  0.71  0.37  1.0
  I  I11  1  0.61  0.05  0.0  1.0
  I  I12  1  0.68  0.96  0.21  1.0
  I  I13  1  0.44  0.62  0.58  1.0
  I  I14  1  0.52  0.53  0.13  1.0
  I  I15  1  0.45  0.86  0.23  1.0
  I  I16  1  0.52  0.15  0.44  1.0
  I  I17  1  0.6  0.81  0.35  1.0

data_K2TeI6
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.2
_cell_length_b   8.67
_cell_length_c   11.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TeI6
_chemical_formula_sum   'K4 Te2 I12'
_cell_volume   823.41
_cell_formula_units_Z   2
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  0.06  0.1  0.14  1.0
  K  K1  1  0.2  0.9  0.35  1.0
  K  K2  1  0.27  0.43  0.07  1.0
  K  K3  1  0.4  0.23  0.28  1.0
  Te  Te4  1  0.0  0.0  0.0  1.0
  Te  Te5  1  0.13  0.66  0.21  1.0
  I  I6  1  0.07  0.4  0.31  1.0
  I  I7  1  0.08  0.85  0.56  1.0
  I  I8  1  0.21  0.14  0.77  1.0
  I  I9  1  0.25  0.19  0.65  1.0
  I  I10  1  0.39  0.47  0.87  1.0
  I  I11  1  0.39  0.93  0.11  1.0
  I  I12  1  0.47  0.04  0.79  1.0
  I  I13  1  0.53  0.73  0.32  1.0
  I  I14  1  0.61  0.95  1.0  1.0
  I  I15  1  0.86  0.38  0.42  1.0
  I  I16  1  0.94  0.6  0.1  1.0
  I  I17  1  1.0  0.29  0.63  1.0

K K K K Te Te I I I I I I I I I I I I
K K K K Te Te I I I I I I I I I I I I 0 5 - o o 0 7 - o o 0 3 o o o 0 8 - o o 0 14 o o + 1 4 + + + 1 2 o + o 1 3 + o o 2 16 o o o 2 9 + o o 2 5 o o o 2 3 + - o 3 8 - o o 3 6 o + o 5 7 o o o 5 9 + o o 6 11 o o + 6 9 o o o 8 13 o o o 10 13 o o o 10 17 o o o 10 15 o o o 11 12 o - o 12 17 o o o 12 15 o o o 15 17 o o o 
K2TeI6 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one Te(2), one I(2), one I(3), and one I(9) atom. The K(1)-Te(2) bond length is 2.82 Å. The K(1)-I(2) bond length is 3.09 Å. The K(1)-I(3) bond length is 3.24 Å. The K(1)-I(9) bond length is 2.62 Å. In the second K site, K(2) is bonded in a distorted single-bond geometry to one Te(1), one I(1), and one I(3) atom. The K(2)-Te(1) bond length is 1.87 Å. The K(2)-I(1) bond length is 3.08 Å. The K(2)-I(3) bond length is 3.31 Å. In the third K site, K(3) is bonded in a 4-coordinate geometry to one Te(2), one I(1), one I(11), and one I(4) atom. The K(3)-Te(2) bond length is 2.62 Å. The K(3)-I(1) bond length is 3.24 Å. The K(3)-I(11) bond length is 2.62 Å. The K(3)-I(4) bond length is 3.09 Å. In the fourth K site, K(4) is bonded in a distorted bent 120 degrees geometry to one I(1) and one I(3) atom. The K(4)-I(1) bond length is 3.31 Å. The K(4)-I(3) bond length is 3.08 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a single-bond geometry to one K(2) and one I(6) atom. The Te(1)-I(6) bond length is 3.26 Å. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one K(1), one K(3), one I(2), and one I(3) atom. The Te(2)-I(2) bond length is 2.10 Å. The Te(2)-I(3) bond length is 2.66 Å. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one K(2), one K(3), one K(4), and one I(6) atom. The I(1)-I(6) bond length is 2.15 Å. In the second I site, I(2) is bonded in a 2-coordinate geometry to one K(1) and one Te(2) atom. In the third I site, I(3) is bonded in a 5-coordinate geometry to one K(1), one K(2), one K(4), one Te(2), and one I(8) atom. The I(3)-I(8) bond length is 2.15 Å. In the fourth I site, I(4) is bonded in a single-bond geometry to one K(3) atom. In the fifth I site, I(5) is bonded in a 3-coordinate geometry to one I(10), one I(12), and one I(8) atom. The I(5)-I(10) bond length is 2.69 Å. The I(5)-I(12) bond length is 2.30 Å. The I(5)-I(8) bond length is 2.78 Å. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Te(1), one I(1), and one I(7) atom. The I(6)-I(7) bond length is 2.78 Å. In the seventh I site, I(7) is bonded in a 3-coordinate geometry to one I(10), one I(12), and one I(6) atom. The I(7)-I(10) bond length is 2.30 Å. The I(7)-I(12) bond length is 2.69 Å. In the eighth I site, I(8) is bonded in a distorted water-like geometry to one I(3) and one I(5) atom. In the ninth I site, I(9) is bonded in a single-bond geometry to one K(1) atom. In the tenth I site, I(10) is bonded in a distorted single-bond geometry to one I(12), one I(5), and one I(7) atom. The I(10)-I(12) bond length is 1.43 Å. In the eleventh I site, I(11) is bonded in a single-bond geometry to one K(3) atom. In the twelfth I site, I(12) is bonded in a distorted single-bond geometry to one I(10), one I(5), and one I(7) atom.