data_K3AuSe13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.3
_cell_length_b   5.09
_cell_length_c   13.83
_cell_angle_alpha   90.0
_cell_angle_beta   94.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3AuSe13
_chemical_formula_sum   'K6 Au2 Se26'
_cell_volume   1073.43
_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  K2  1  0.18  0.01  0.14  1.0
  K  K3  1  0.84  0.82  0.34  1.0
  K  K4  1  0.51  0.01  0.55  1.0
  K  K5  1  0.71  0.07  0.25  1.0
  K  K6  1  0.38  0.27  0.45  1.0
  K  K7  1  0.05  0.07  0.65  1.0
  Au  Au0  1  0.46  0.0  0.9  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0
  Se  Se8  1  0.79  0.39  0.38  1.0
  Se  Se9  1  0.87  0.56  0.6  1.0
  Se  Se10  1  0.93  0.82  0.96  1.0
  Se  Se11  1  0.13  0.46  1.0  1.0
  Se  Se12  1  0.63  0.59  0.08  1.0
  Se  Se13  1  0.17  0.51  0.13  1.0
  Se  Se14  1  0.19  0.19  0.34  1.0
  Se  Se15  1  0.52  0.51  0.56  1.0
  Se  Se16  1  0.05  0.59  0.61  1.0
  Se  Se17  1  0.56  0.46  0.69  1.0
  Se  Se18  1  0.76  0.82  0.73  1.0
  Se  Se19  1  0.82  0.56  0.09  1.0
  Se  Se20  1  0.9  0.39  0.31  1.0
  Se  Se21  1  0.32  0.69  0.48  1.0
  Se  Se22  1  0.41  0.53  0.7  1.0
  Se  Se23  1  0.47  0.27  0.06  1.0
  Se  Se24  1  0.67  0.63  0.1  1.0
  Se  Se25  1  0.17  0.5  0.19  1.0
  Se  Se26  1  0.71  0.58  0.23  1.0
  Se  Se27  1  0.73  0.9  0.45  1.0
  Se  Se28  1  0.05  0.58  0.67  1.0
  Se  Se29  1  0.59  0.5  0.71  1.0
  Se  Se30  1  0.09  0.63  0.8  1.0
  Se  Se31  1  0.29  0.27  0.83  1.0
  Se  Se32  1  0.35  0.53  0.19  1.0
  Se  Se33  1  0.44  0.69  0.41  1.0

data_K3AuSe13
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   13.83
_cell_length_c   15.3
_cell_angle_alpha   94.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3AuSe13
_chemical_formula_sum   'K6 Au2 Se26'
_cell_volume   1073.43
_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  0.01  0.14  0.18  1.0
  K  K1  1  0.01  0.55  0.51  1.0
  K  K2  1  0.07  0.25  0.71  1.0
  K  K3  1  0.07  0.65  0.05  1.0
  K  K4  1  0.27  0.45  0.38  1.0
  K  K5  1  0.82  0.34  0.84  1.0
  Au  Au6  1  0.0  0.0  0.0  1.0
  Au  Au7  1  0.0  0.9  0.46  1.0
  Se  Se8  1  0.19  0.34  0.19  1.0
  Se  Se9  1  0.27  0.06  0.47  1.0
  Se  Se10  1  0.27  0.83  0.29  1.0
  Se  Se11  1  0.39  0.31  0.9  1.0
  Se  Se12  1  0.39  0.38  0.79  1.0
  Se  Se13  1  0.46  0.69  0.56  1.0
  Se  Se14  1  0.46  1.0  0.13  1.0
  Se  Se15  1  0.5  0.19  0.17  1.0
  Se  Se16  1  0.5  0.71  0.59  1.0
  Se  Se17  1  0.51  0.13  0.17  1.0
  Se  Se18  1  0.51  0.56  0.52  1.0
  Se  Se19  1  0.53  0.19  0.35  1.0
  Se  Se20  1  0.53  0.7  0.41  1.0
  Se  Se21  1  0.56  0.09  0.82  1.0
  Se  Se22  1  0.56  0.6  0.87  1.0
  Se  Se23  1  0.58  0.23  0.71  1.0
  Se  Se24  1  0.58  0.67  0.05  1.0
  Se  Se25  1  0.59  0.08  0.63  1.0
  Se  Se26  1  0.59  0.61  0.05  1.0
  Se  Se27  1  0.63  0.1  0.67  1.0
  Se  Se28  1  0.63  0.8  0.09  1.0
  Se  Se29  1  0.69  0.41  0.44  1.0
  Se  Se30  1  0.69  0.48  0.32  1.0
  Se  Se31  1  0.82  0.73  0.76  1.0
  Se  Se32  1  0.82  0.96  0.93  1.0
  Se  Se33  1  0.9  0.45  0.73  1.0

K K K K K K Au Au Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
K3AuSe13 crystallizes in the triclinic P1 space group. There are six inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Au(2), one Se(4), one Se(7), two equivalent Se(18), two equivalent Se(25), and two equivalent Se(6) atoms. The K(1)-Au(2) bond length is 3.22 Å. The K(1)-Se(4) bond length is 3.10 Å. The K(1)-Se(7) bond length is 2.93 Å. There is one shorter (2.54 Å) and one longer (2.69 Å) K(1)-Se(18) bond length. There is one shorter (3.69 Å) and one longer (3.78 Å) K(1)-Se(25) bond length. There is one shorter (2.53 Å) and one longer (2.58 Å) K(1)-Se(6) bond length. In the second K site, K(2) is bonded in a 3-coordinate geometry to one Se(1), one Se(12), one Se(19), one Se(2), one Se(20), and two equivalent Se(13) atoms. The K(2)-Se(1) bond length is 2.41 Å. The K(2)-Se(12) bond length is 3.74 Å. The K(2)-Se(19) bond length is 2.81 Å. The K(2)-Se(2) bond length is 3.74 Å. The K(2)-Se(20) bond length is 2.35 Å. There is one shorter (2.41 Å) and one longer (3.07 Å) K(2)-Se(13) bond length. In the third K site, K(3) is bonded in a 3-coordinate geometry to one Se(10), one Se(26), two equivalent Se(15), and two equivalent Se(8) atoms. The K(3)-Se(10) bond length is 3.10 Å. The K(3)-Se(26) bond length is 2.65 Å. There is one shorter (3.70 Å) and one longer (3.78 Å) K(3)-Se(15) bond length. There is one shorter (2.53 Å) and one longer (2.58 Å) K(3)-Se(8) bond length. In the fourth K site, K(4) is bonded in a 3-coordinate geometry to one Se(1), one Se(17), two equivalent Se(12), and two equivalent Se(19) atoms. The K(4)-Se(1) bond length is 2.65 Å. The K(4)-Se(17) bond length is 3.10 Å. There is one shorter (3.70 Å) and one longer (3.78 Å) K(4)-Se(12) bond length. There is one shorter (2.53 Å) and one longer (2.58 Å) K(4)-Se(19) bond length. In the fifth K site, K(5) is bonded in a 6-coordinate geometry to one Se(15), one Se(25), one Se(7), one Se(8), two equivalent Se(14), and two equivalent Se(26) atoms. The K(5)-Se(15) bond length is 3.74 Å. The K(5)-Se(25) bond length is 3.74 Å. The K(5)-Se(7) bond length is 3.12 Å. The K(5)-Se(8) bond length is 2.81 Å. There is one shorter (2.41 Å) and one longer (3.07 Å) K(5)-Se(14) bond length. There is one shorter (2.41 Å) and one longer (3.07 Å) K(5)-Se(26) bond length. In the sixth K site, K(6) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(21), two equivalent Se(23), and two equivalent Se(9) atoms. There is one shorter (3.69 Å) and one longer (3.78 Å) K(6)-Se(2) bond length. There is one shorter (2.53 Å) and one longer (2.58 Å) K(6)-Se(21) bond length. There is one shorter (3.10 Å) and one longer (3.51 Å) K(6)-Se(23) bond length. There is one shorter (2.54 Å) and one longer (2.69 Å) K(6)-Se(9) bond length. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in an L-shaped geometry to one Se(16) and one Se(24) atom. The Au(1)-Se(16) bond length is 2.69 Å. The Au(1)-Se(24) bond length is 3.01 Å. In the second Au site, Au(2) is bonded in a 2-coordinate geometry to one K(1), one Se(3), and one Se(4) atom. The Au(2)-Se(3) bond length is 1.49 Å. The Au(2)-Se(4) bond length is 3.05 Å. There are twenty-six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one K(2), one K(4), and one Se(13) atom. The Se(1)-Se(13) bond length is 2.04 Å. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(6), one Se(11), one Se(21), and one Se(9) atom. The Se(2)-Se(11) bond length is 2.92 Å. The Se(2)-Se(21) bond length is 2.90 Å. The Se(2)-Se(9) bond length is 2.80 Å. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Au(2) and one Se(12) atom. The Se(3)-Se(12) bond length is 2.92 Å. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one K(1), one Au(2), one Se(23), and one Se(6) atom. The Se(4)-Se(23) bond length is 2.89 Å. The Se(4)-Se(6) bond length is 1.87 Å. In the fifth Se site, Se(5) is bonded in a single-bond geometry to one Se(16) and one Se(17) atom. The Se(5)-Se(16) bond length is 2.98 Å. The Se(5)-Se(17) bond length is 0.58 Å. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one Se(18), one Se(25), and one Se(4) atom. The Se(6)-Se(18) bond length is 0.83 Å. The Se(6)-Se(25) bond length is 2.90 Å. In the seventh Se site, Se(7) is bonded in a distorted bent 120 degrees geometry to one K(1) and one K(5) atom. In the eighth Se site, Se(8) is bonded in a 4-coordinate geometry to one K(5), two equivalent K(3), one Se(10), one Se(15), and one Se(26) atom. The Se(8)-Se(10) bond length is 1.87 Å. The Se(8)-Se(15) bond length is 2.63 Å. The Se(8)-Se(26) bond length is 2.54 Å. In the ninth Se site, Se(9) is bonded in a 1-coordinate geometry to two equivalent K(6), one Se(2), and one Se(21) atom. The Se(9)-Se(21) bond length is 0.83 Å. In the tenth Se site, Se(10) is bonded in a 4-coordinate geometry to one K(3), one Se(15), one Se(22), and one Se(8) atom. The Se(10)-Se(15) bond length is 2.33 Å. The Se(10)-Se(22) bond length is 0.58 Å. In the eleventh Se site, Se(11) is bonded in a water-like geometry to one Se(2) and one Se(22) atom. The Se(11)-Se(22) bond length is 2.98 Å. In the twelfth Se site, Se(12) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(4), one Se(17), one Se(19), and one Se(3) atom. The Se(12)-Se(17) bond length is 2.33 Å. The Se(12)-Se(19) bond length is 2.63 Å. In the thirteenth Se site, Se(13) is bonded in a 3-coordinate geometry to two equivalent K(2) and one Se(1) atom. In the fourteenth Se site, Se(14) is bonded in a 1-coordinate geometry to two equivalent K(5) and one Se(26) atom. The Se(14)-Se(26) bond length is 2.04 Å. In the fifteenth Se site, Se(15) is bonded in a 6-coordinate geometry to one K(5), two equivalent K(3), one Se(10), one Se(24), and one Se(8) atom. The Se(15)-Se(24) bond length is 2.92 Å. In the sixteenth Se site, Se(16) is bonded in a distorted trigonal non-coplanar geometry to one Au(1), one Se(25), and one Se(5) atom. The Se(16)-Se(25) bond length is 2.92 Å. In the seventeenth Se site, Se(17) is bonded in a 4-coordinate geometry to one K(4), one Se(12), one Se(19), and one Se(5) atom. The Se(17)-Se(19) bond length is 1.87 Å. In the eighteenth Se site, Se(18) is bonded in a 1-coordinate geometry to two equivalent K(1), one Se(25), and one Se(6) atom. The Se(18)-Se(25) bond length is 2.80 Å. In the nineteenth Se site, Se(19) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(4), one Se(12), and one Se(17) atom. In the twentieth Se site, Se(20) is bonded in a distorted single-bond geometry to one K(2) atom. In the twenty-first Se site, Se(21) is bonded in a 4-coordinate geometry to two equivalent K(6), one Se(2), one Se(23), and one Se(9) atom. The Se(21)-Se(23) bond length is 1.87 Å. In the twenty-second Se site, Se(22) is bonded in a single-bond geometry to one Se(10) and one Se(11) atom. In the twenty-third Se site, Se(23) is bonded in a 4-coordinate geometry to two equivalent K(6), one Se(21), and one Se(4) atom. In the twenty-fourth Se site, Se(24) is bonded in an L-shaped geometry to one Au(1) and one Se(15) atom. In the twenty-fifth Se site, Se(25) is bonded in a 6-coordinate geometry to one K(5), two equivalent K(1), one Se(16), one Se(18), and one Se(6) atom. In the twenty-sixth Se site, Se(26) is bonded in a 5-coordinate geometry to one K(3), two equivalent K(5), one Se(14), and one Se(8) atom.