data_KWNClF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.61
_cell_length_b   7.92
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   99.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KWNClF5
_chemical_formula_sum   'K4 W4 N4 Cl4 F20'
_cell_volume   719.4
_cell_formula_units_Z   4
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  0.29  0.43  0.86  1.0
  K  K1  1  0.99  0.5  0.96  1.0
  K  K2  1  0.63  0.53  0.77  1.0
  K  K3  1  0.65  0.39  0.05  1.0
  W  W4  1  0.19  0.1  0.17  1.0
  W  W5  1  0.85  0.79  0.26  1.0
  W  W6  1  0.1  0.82  0.65  1.0
  W  W7  1  0.43  0.14  0.56  1.0
  N  N8  1  0.3  0.04  0.72  1.0
  N  N9  1  0.99  0.88  0.1  1.0
  N  N10  1  0.63  0.84  0.63  1.0
  N  N11  1  0.65  0.08  0.19  1.0
  Cl  Cl12  1  0.18  0.38  0.05  1.0
  Cl  Cl13  1  0.84  0.51  0.14  1.0
  Cl  Cl14  1  0.44  0.42  0.68  1.0
  Cl  Cl15  1  0.1  0.55  0.77  1.0
  F  F16  1  0.38  0.56  0.17  1.0
  F  F17  1  0.48  0.28  0.07  1.0
  F  F18  1  0.9  0.37  0.65  1.0
  F  F19  1  0.8  0.64  0.75  1.0
  F  F20  1  0.11  0.24  0.68  1.0
  F  F21  1  0.32  0.69  0.26  1.0
  F  F22  1  0.05  0.33  0.26  1.0
  F  F23  1  0.23  0.59  0.56  1.0
  F  F24  1  0.17  0.68  0.14  1.0
  F  F25  1  0.47  0.24  0.84  1.0
  F  F26  1  0.69  0.13  0.06  1.0
  F  F27  1  0.51  0.28  0.05  1.0
  F  F28  1  0.35  0.76  0.15  1.0
  F  F29  1  0.96  0.23  0.56  1.0
  F  F30  1  0.59  0.8  0.76  1.0
  F  F31  1  0.93  0.17  0.67  1.0
  F  F32  1  0.78  0.64  0.77  1.0
  F  F33  1  0.82  0.68  0.98  1.0
  F  F34  1  0.3  0.73  0.47  1.0
  F  F35  1  0.98  0.19  0.35  1.0

data_KWNClF5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.92
_cell_length_b   7.93
_cell_length_c   11.61
_cell_angle_alpha   99.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KWNClF5
_chemical_formula_sum   'K4 W4 N4 Cl4 F20'
_cell_volume   719.4
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.55  0.85  1.0
  K  K1  2  0.07  0.36  0.49  1.0
  W  W2  2  0.32  0.85  0.71  1.0
  W  W3  2  0.36  0.24  0.95  1.0
  N  N4  2  0.38  0.22  0.49  1.0
  N  N5  2  0.42  0.69  0.84  1.0
  Cl  Cl6  2  0.05  0.73  0.7  1.0
  Cl  Cl7  2  0.08  0.36  0.96  1.0
  F  F8  2  0.09  0.76  0.24  1.0
  F  F9  2  0.13  0.15  0.09  1.0
  F  F10  2  0.18  0.36  0.64  1.0
  F  F11  2  0.18  0.34  0.66  1.0
  F  F12  2  0.22  0.73  0.03  1.0
  F  F13  2  0.22  0.57  0.67  1.0
  F  F14  2  0.23  0.85  0.18  1.0
  F  F15  2  0.27  0.06  0.16  1.0
  F  F16  2  0.3  0.74  0.21  1.0
  F  F17  2  0.33  0.35  0.45  1.0

K K K K W W W W N N N N Cl Cl Cl Cl F F F F F F F F F F F F F F F F F F F F
K K K K W W W W N N N N Cl Cl Cl Cl F F F F F F F F F F F F F F F F F F F F 0 20 o o o 0 12 o o + 0 23 o o o 0 15 o o o 0 25 o o o 0 14 o o o 0 17 o o + 0 16 o o + 1 18 o o o 1 19 o o o 1 13 o o + 1 33 o o o 1 22 + o + 1 12 + o + 1 15 + o o 1 24 + o + 2 14 o o o 2 30 o o o 2 3 o o + 2 32 o o o 2 19 o o o 3 27 o o o 3 17 o o o 3 26 o o o 3 13 o o o 4 9 - - o 4 12 o o o 4 22 o o o 4 35 - o o 5 13 o o o 5 33 o o - 5 9 o o o 6 34 o o o 6 23 o o o 6 15 o o o 6 8 o + o 7 8 o o o 7 25 o o o 7 14 o o o 8 20 o o o 8 25 o o o 9 33 o o - 9 24 + o o 10 30 o o o 11 26 o o o 12 22 o o o 12 15 o o - 12 24 o o o 12 16 o o o 13 33 o o - 14 25 o o o 15 18 - o o 15 20 o o o 15 23 o o o 16 28 o o o 16 21 o o o 17 27 o o o 17 25 o o - 18 29 o o o 18 31 o o o 19 32 o o o 19 33 o o o 20 29 - o o 20 31 - o o 21 28 o o o 21 24 o o o 21 34 o o o 22 35 - o o 23 34 o o o 24 28 o o o 25 27 o o + 29 31 o o o 29 35 o o o 32 33 o o o 
KWNClF5 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one N(1), one Cl(2), two equivalent Cl(1), one F(1), one F(2), one F(3), one F(5), and one F(6) atom. The K(1)-N(1) bond length is 3.25 Å. The K(1)-Cl(2) bond length is 2.38 Å. There is one shorter (2.18 Å) and one longer (2.37 Å) K(1)-Cl(1) bond length. The K(1)-F(1) bond length is 2.69 Å. The K(1)-F(2) bond length is 2.78 Å. The K(1)-F(3) bond length is 2.75 Å. The K(1)-F(5) bond length is 2.69 Å. The K(1)-F(6) bond length is 2.54 Å. In the second K site, K(2) is bonded in a 3-coordinate geometry to one Cl(2), one F(7), and one F(8) atom. The K(2)-Cl(2) bond length is 2.37 Å. The K(2)-F(7) bond length is 2.10 Å. The K(2)-F(8) bond length is 1.93 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 3-coordinate geometry to one N(1), one Cl(1), and one F(5) atom. The W(1)-N(1) bond length is 2.89 Å. The W(1)-Cl(1) bond length is 2.42 Å. The W(1)-F(5) bond length is 2.59 Å. In the second W site, W(2) is bonded in a 3-coordinate geometry to one N(1), one Cl(2), and one F(6) atom. The W(2)-N(1) bond length is 2.28 Å. The W(2)-Cl(2) bond length is 2.42 Å. The W(2)-F(6) bond length is 2.36 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one K(1), one W(1), and one W(2) atom. In the second N site, N(2) is bonded in a single-bond geometry to one F(7) atom. The N(2)-F(7) bond length is 1.26 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one W(1) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), one W(2), and one F(6) atom. The Cl(2)-F(6) bond length is 1.87 Å. There are ten inequivalent F sites. In the first F site, F(10) is bonded in a bent 120 degrees geometry to one F(4) and one F(5) atom. The F(10)-F(4) bond length is 1.73 Å. The F(10)-F(5) bond length is 1.58 Å. In the second F site, F(1) is bonded in a 3-coordinate geometry to one K(1), one F(4), and one F(9) atom. The F(1)-F(4) bond length is 1.58 Å. The F(1)-F(9) bond length is 1.64 Å. In the third F site, F(2) is bonded in a single-bond geometry to one K(1) and one F(8) atom. The F(2)-F(8) bond length is 0.37 Å. In the fourth F site, F(3) is bonded in a distorted bent 150 degrees geometry to one K(1) and one F(4) atom. The F(3)-F(4) bond length is 1.83 Å. In the fifth F site, F(4) is bonded in a 4-coordinate geometry to one F(1), one F(10), one F(3), and one F(9) atom. The F(4)-F(9) bond length is 1.14 Å. In the sixth F site, F(5) is bonded in a distorted T-shaped geometry to one K(1), one W(1), and one F(10) atom. In the seventh F site, F(6) is bonded in a 4-coordinate geometry to one K(1), one W(2), one Cl(2), and one F(8) atom. The F(6)-F(8) bond length is 1.64 Å. In the eighth F site, F(7) is bonded in a water-like geometry to one K(2) and one N(2) atom. In the ninth F site, F(8) is bonded in a distorted bent 150 degrees geometry to one K(2), one F(2), and one F(6) atom. In the tenth F site, F(9) is bonded in a distorted single-bond geometry to one F(1) and one F(4) atom.