data_KZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   14.26
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZn3
_chemical_formula_sum   'K6 Zn18'
_cell_volume   593.16
_cell_formula_units_Z   6
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  0.35  0.13  0.28  1.0
  K  K1  1  0.35  0.08  0.51  1.0
  K  K2  1  0.35  0.18  0.51  1.0
  K  K3  1  0.0  0.0  0.93  1.0
  K  K4  1  0.0  0.21  0.69  1.0
  K  K5  1  0.0  0.05  0.69  1.0
  Zn  Zn6  1  0.65  0.49  0.27  1.0
  Zn  Zn7  1  0.65  0.77  0.27  1.0
  Zn  Zn8  1  0.01  0.13  0.33  1.0
  Zn  Zn9  1  0.34  0.0  0.88  1.0
  Zn  Zn10  1  0.71  0.62  0.94  1.0
  Zn  Zn11  1  0.71  0.64  0.94  1.0
  Zn  Zn12  1  0.35  0.0  0.62  1.0
  Zn  Zn13  1  0.35  0.59  0.33  1.0
  Zn  Zn14  1  0.35  0.67  0.33  1.0
  Zn  Zn15  1  0.06  0.49  0.27  1.0
  Zn  Zn16  1  0.06  0.77  0.27  1.0
  Zn  Zn17  1  0.69  0.13  0.33  1.0
  Zn  Zn18  1  0.36  0.0  0.88  1.0
  Zn  Zn19  1  1.0  0.62  0.94  1.0
  Zn  Zn20  1  1.0  0.64  0.94  1.0
  Zn  Zn21  1  0.0  0.13  0.59  1.0
  Zn  Zn22  1  0.0  0.46  0.87  1.0
  Zn  Zn23  1  0.0  0.8  0.87  1.0

data_KZn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.21
_cell_length_b   6.7
_cell_length_c   14.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZn3
_chemical_formula_sum   'K6 Zn18'
_cell_volume   593.16
_cell_formula_units_Z   6
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  0.28  0.35  0.13  1.0
  K  K1  1  0.51  0.35  0.08  1.0
  K  K2  1  0.51  0.35  0.18  1.0
  K  K3  1  0.69  -0.0  0.21  1.0
  K  K4  1  0.69  -0.0  0.05  1.0
  K  K5  1  0.93  0.0  0.0  1.0
  Zn  Zn6  1  0.27  0.06  0.49  1.0
  Zn  Zn7  1  0.27  0.06  0.77  1.0
  Zn  Zn8  1  0.27  0.65  0.49  1.0
  Zn  Zn9  1  0.27  0.65  0.77  1.0
  Zn  Zn10  1  0.33  0.01  0.13  1.0
  Zn  Zn11  1  0.33  0.69  0.13  1.0
  Zn  Zn12  1  0.33  0.35  0.59  1.0
  Zn  Zn13  1  0.33  0.35  0.67  1.0
  Zn  Zn14  1  0.59  -0.0  0.13  1.0
  Zn  Zn15  1  0.62  0.35  0.0  1.0
  Zn  Zn16  1  0.87  -0.0  0.46  1.0
  Zn  Zn17  1  0.87  -0.0  0.8  1.0
  Zn  Zn18  1  0.88  0.34  0.0  1.0
  Zn  Zn19  1  0.88  0.36  0.0  1.0
  Zn  Zn20  1  0.94  0.71  0.62  1.0
  Zn  Zn21  1  0.94  0.71  0.64  1.0
  Zn  Zn22  1  0.94  1.0  0.62  1.0
  Zn  Zn23  1  0.94  1.0  0.64  1.0

K K K K K K Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn
K K K K K K Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 1 o o o 0 2 o o o 0 17 o o o 1 12 o o o 1 2 o o o 1 17 o o o 2 17 o o o 3 5 o o o 3 23 o - o 4 21 o o o 5 21 o o o 6 13 o o o 6 11 o o - 6 10 o o - 6 15 + o o 7 14 o o o 7 11 o o - 7 10 o o - 7 16 + o o 8 21 o o o 8 17 - o o 9 18 o o o 9 12 o o o 10 11 o o o 12 18 o o o 13 14 o o o 13 15 o o o 14 16 o o o 15 22 o o - 15 20 - o - 15 19 - o - 16 20 - o - 16 19 - o - 16 23 o o - 17 21 + o o 19 20 o o o 19 22 + o o 19 23 + o o 20 22 + o o 20 23 + o o 
KZn3 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 K(2), one K(3), one Zn(12), one Zn(13), one Zn(3), and one Zn(4) atom. The K(1)-K(2) bond length is 1.63 Å. The K(1)-K(3) bond length is 1.63 Å. The K(1)-Zn(12) bond length is 2.30 Å. The K(1)-Zn(13) bond length is 3.11 Å. The K(1)-Zn(3) bond length is 2.30 Å. The K(1)-Zn(4) bond length is 3.11 Å. In the second K site, K(2) is bonded in a distorted single-bond geometry to one K(1), one K(3), and one Zn(7) atom. The K(2)-K(3) bond length is 1.45 Å. The K(2)-Zn(7) bond length is 1.33 Å. In the third K site, K(3) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Zn(12), and one Zn(16) atom. The K(3)-Zn(12) bond length is 2.64 Å. The K(3)-Zn(16) bond length is 2.50 Å. In the fourth K site, K(4) is bonded in a 4-coordinate geometry to one K(6), one Zn(11), one Zn(18), one Zn(3), and one Zn(4) atom. The K(4)-K(6) bond length is 1.63 Å. The K(4)-Zn(11) bond length is 3.88 Å. The K(4)-Zn(18) bond length is 2.83 Å. The K(4)-Zn(3) bond length is 3.11 Å. The K(4)-Zn(4) bond length is 2.30 Å. In the fifth K site, K(5) is bonded in a single-bond geometry to one Zn(16) and one Zn(17) atom. The K(5)-Zn(16) bond length is 1.33 Å. The K(5)-Zn(17) bond length is 3.70 Å. In the sixth K site, K(6) is bonded in a single-bond geometry to one K(4) and one Zn(16) atom. The K(6)-Zn(16) bond length is 1.33 Å. There are eighteen inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted T-shaped geometry to one Zn(10), one Zn(5), and one Zn(8) atom. The Zn(1)-Zn(10) bond length is 2.75 Å. The Zn(1)-Zn(5) bond length is 2.79 Å. The Zn(1)-Zn(8) bond length is 2.48 Å. In the second Zn site, Zn(2) is bonded in a distorted T-shaped geometry to one Zn(11), one Zn(6), and one Zn(9) atom. The Zn(2)-Zn(11) bond length is 2.75 Å. The Zn(2)-Zn(6) bond length is 2.79 Å. The Zn(2)-Zn(9) bond length is 2.48 Å. In the third Zn site, Zn(3) is bonded in a 2-coordinate geometry to one K(1), one K(4), and one Zn(16) atom. The Zn(3)-Zn(16) bond length is 1.61 Å. In the fourth Zn site, Zn(4) is bonded in a 2-coordinate geometry to one K(1), one K(4), and one Zn(13) atom. The Zn(4)-Zn(13) bond length is 0.15 Å. In the fifth Zn site, Zn(5) is bonded in a single-bond geometry to one Zn(1) and one Zn(6) atom. The Zn(5)-Zn(6) bond length is 0.22 Å. In the sixth Zn site, Zn(6) is bonded in a single-bond geometry to one Zn(2) and one Zn(5) atom. In the seventh Zn site, Zn(7) is bonded in a single-bond geometry to one K(2) atom. In the eighth Zn site, Zn(8) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(10), and one Zn(9) atom. The Zn(8)-Zn(10) bond length is 2.48 Å. The Zn(8)-Zn(9) bond length is 1.11 Å. In the ninth Zn site, Zn(9) is bonded in a distorted single-bond geometry to one Zn(11), one Zn(2), and one Zn(8) atom. The Zn(9)-Zn(11) bond length is 2.48 Å. In the tenth Zn site, Zn(10) is bonded in a 4-coordinate geometry to one Zn(1), one Zn(14), one Zn(17), and one Zn(8) atom. The Zn(10)-Zn(14) bond length is 2.79 Å. The Zn(10)-Zn(17) bond length is 2.51 Å. In the eleventh Zn site, Zn(11) is bonded in a 5-coordinate geometry to one K(4), one Zn(15), one Zn(18), one Zn(2), and one Zn(9) atom. The Zn(11)-Zn(15) bond length is 2.79 Å. The Zn(11)-Zn(18) bond length is 2.51 Å. In the twelfth Zn site, Zn(12) is bonded in a 1-coordinate geometry to one K(1) and one K(3) atom. In the thirteenth Zn site, Zn(13) is bonded in a single-bond geometry to one K(1) and one Zn(4) atom. In the fourteenth Zn site, Zn(14) is bonded in a single-bond geometry to one Zn(10), one Zn(15), and one Zn(17) atom. The Zn(14)-Zn(15) bond length is 0.22 Å. The Zn(14)-Zn(17) bond length is 2.36 Å. In the fifteenth Zn site, Zn(15) is bonded in a single-bond geometry to one Zn(11), one Zn(14), and one Zn(18) atom. The Zn(15)-Zn(18) bond length is 2.36 Å. In the sixteenth Zn site, Zn(16) is bonded in a distorted bent 120 degrees geometry to one K(3), one K(5), one K(6), and one Zn(3) atom. In the seventeenth Zn site, Zn(17) is bonded in a 3-coordinate geometry to one K(5), one Zn(10), and one Zn(14) atom. In the eighteenth Zn site, Zn(18) is bonded in a 3-coordinate geometry to one K(4), one Zn(11), and one Zn(15) atom.