data_K9(NbAs3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47
_cell_length_b   9.34
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   96.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K9(NbAs3)2
_chemical_formula_sum   'K18 Nb4 As12'
_cell_volume   1129.11
_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  0.37  0.16  0.64  1.0
  K  K1  1  0.24  0.93  0.28  1.0
  K  K2  1  0.76  0.12  0.37  1.0
  K  K3  1  0.74  0.38  0.93  1.0
  K  K4  1  0.44  0.97  0.55  1.0
  K  K5  1  0.06  0.23  0.75  1.0
  K  K6  1  0.53  0.41  0.66  1.0
  K  K7  1  0.07  0.18  0.26  1.0
  K  K8  1  0.56  0.51  0.18  1.0
  K  K9  1  0.92  0.79  0.47  1.0
  K  K10  1  0.53  0.63  0.22  1.0
  K  K11  1  0.2  0.82  0.99  1.0
  K  K12  1  0.49  0.69  0.99  1.0
  K  K13  1  0.2  0.65  0.61  1.0
  K  K14  1  0.49  0.52  0.37  1.0
  K  K15  1  0.82  0.71  0.6  1.0
  K  K16  1  0.62  0.55  0.09  1.0
  K  K17  1  0.85  0.83  0.57  1.0
  Nb  Nb18  1  0.62  0.04  0.69  1.0
  Nb  Nb19  1  0.92  0.3  0.08  1.0
  Nb  Nb20  1  0.14  0.75  0.7  1.0
  Nb  Nb21  1  0.44  0.59  0.08  1.0
  As  As22  1  0.05  0.86  0.84  1.0
  As  As23  1  0.04  0.78  0.62  1.0
  As  As24  1  0.32  0.87  0.35  1.0
  As  As25  1  0.02  0.47  0.96  1.0
  As  As26  1  0.74  0.56  0.24  1.0
  As  As27  1  0.34  0.48  0.23  1.0
  As  As28  1  0.72  0.53  0.55  1.0
  As  As29  1  0.29  0.59  0.64  1.0
  As  As30  1  0.1  0.55  0.67  1.0
  As  As31  1  0.81  0.79  0.29  1.0
  As  As32  1  0.99  0.76  0.26  1.0
  As  As33  1  0.01  0.81  0.93  1.0

data_K9(NbAs3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.34
_cell_length_b   9.47
_cell_length_c   12.84
_cell_angle_alpha   96.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K9(NbAs3)2
_chemical_formula_sum   'K18 Nb4 As12'
_cell_volume   1129.11
_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  0.03  0.56  0.45  1.0
  K  K1  1  0.07  0.76  0.72  1.0
  K  K2  1  0.17  0.15  0.43  1.0
  K  K3  1  0.18  0.8  0.01  1.0
  K  K4  1  0.21  0.08  0.53  1.0
  K  K5  1  0.29  0.18  0.4  1.0
  K  K6  1  0.31  0.51  0.01  1.0
  K  K7  1  0.35  0.8  0.39  1.0
  K  K8  1  0.37  0.47  0.78  1.0
  K  K9  1  0.45  0.38  0.91  1.0
  K  K10  1  0.48  0.51  0.63  1.0
  K  K11  1  0.49  0.44  0.82  1.0
  K  K12  1  0.59  0.47  0.34  1.0
  K  K13  1  0.62  0.26  0.07  1.0
  K  K14  1  0.77  0.94  0.25  1.0
  K  K15  1  0.82  0.93  0.74  1.0
  K  K16  1  0.84  0.63  0.36  1.0
  K  K17  1  0.88  0.24  0.63  1.0
  Nb  Nb18  1  0.25  0.86  0.3  1.0
  Nb  Nb19  1  0.41  0.56  0.92  1.0
  Nb  Nb20  1  0.7  0.08  0.92  1.0
  Nb  Nb21  1  0.96  0.38  0.31  1.0
  As  As22  1  0.13  0.68  0.65  1.0
  As  As23  1  0.14  0.95  0.16  1.0
  As  As24  1  0.19  0.99  0.07  1.0
  As  As25  1  0.21  0.19  0.71  1.0
  As  As26  1  0.22  0.96  0.38  1.0
  As  As27  1  0.24  0.01  0.74  1.0
  As  As28  1  0.41  0.71  0.36  1.0
  As  As29  1  0.44  0.26  0.76  1.0
  As  As30  1  0.45  0.9  0.33  1.0
  As  As31  1  0.47  0.28  0.45  1.0
  As  As32  1  0.52  0.66  0.77  1.0
  As  As33  1  0.53  0.98  0.04  1.0

K K K K K K K K K K K K K K K K K K Nb Nb Nb Nb As As As As As As As As As As As As
K K K K K K K K K K K K K K K K K K Nb Nb Nb Nb As As As As As As As As As As As As 0 4 o - o 0 18 o o o 0 6 o o o 0 5 o o o 1 24 o o o 1 7 o + o 2 31 o - o 2 17 o - o 2 9 o - o 2 7 + o o 3 16 o o + 3 19 o o + 3 25 + o o 4 18 o + o 5 22 o - o 5 25 o o o 5 30 o o o 6 29 o o o 6 28 o o o 7 19 - o o 8 10 o o o 8 16 o o o 8 14 o o o 8 21 o o o 8 26 o o o 8 27 o o o 9 17 o o o 10 14 o o o 10 21 o o o 10 26 o o o 10 27 o o o 11 33 o o o 12 21 o o + 13 29 o o o 13 20 o o o 13 30 o o o 14 27 o o o 15 17 o o o 15 28 o o o 16 21 o o o 16 26 o o o 19 25 + o - 20 23 o o o 20 30 o o o 21 27 o o o 22 33 o o o 26 31 o o o 29 30 o o o 31 32 o o o 
K9(NbAs3)2 crystallizes in the triclinic P1 space group. There are eighteen inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one K(5), one K(6), one K(7), and one Nb(1) atom. The K(1)-K(5) bond length is 2.37 Å. The K(1)-K(6) bond length is 3.43 Å. The K(1)-K(7) bond length is 2.80 Å. The K(1)-Nb(1) bond length is 2.68 Å. In the second K site, K(2) is bonded in a distorted single-bond geometry to one As(11) and one As(3) atom. The K(2)-As(11) bond length is 2.83 Å. The K(2)-As(3) bond length is 1.21 Å. In the third K site, K(3) is bonded in a distorted single-bond geometry to one As(10) atom. The K(3)-As(10) bond length is 3.21 Å. In the fourth K site, K(4) is bonded in a 2-coordinate geometry to one Nb(2) and one As(4) atom. The K(4)-Nb(2) bond length is 2.46 Å. The K(4)-As(4) bond length is 2.82 Å. In the fifth K site, K(5) is bonded in a 2-coordinate geometry to one K(1), one Nb(1), and one As(3) atom. The K(5)-Nb(1) bond length is 2.46 Å. The K(5)-As(3) bond length is 2.87 Å. In the sixth K site, K(6) is bonded in a 3-coordinate geometry to one K(1), one As(1), one As(4), and one As(9) atom. The K(6)-As(1) bond length is 3.61 Å. The K(6)-As(4) bond length is 3.61 Å. The K(6)-As(9) bond length is 3.21 Å. In the seventh K site, K(7) is bonded in a distorted water-like geometry to one K(1), one Nb(1), one As(7), and one As(8) atom. The K(7)-Nb(1) bond length is 3.60 Å. The K(7)-As(7) bond length is 2.62 Å. The K(7)-As(8) bond length is 2.83 Å. In the eighth K site, K(8) is bonded in a 1-coordinate geometry to one Nb(2) and one As(6) atom. The K(8)-Nb(2) bond length is 2.92 Å. The K(8)-As(6) bond length is 3.85 Å. In the ninth K site, K(9) is bonded in a 5-coordinate geometry to one K(11), one K(17), one Nb(4), one As(5), and one As(6) atom. The K(9)-K(11) bond length is 1.28 Å. The K(9)-K(17) bond length is 1.45 Å. The K(9)-Nb(4) bond length is 1.84 Å. The K(9)-As(5) bond length is 1.88 Å. The K(9)-As(6) bond length is 2.20 Å. In the tenth K site, K(10) is bonded in a 4-coordinate geometry to one K(18), one As(10), one As(11), and one As(2) atom. The K(10)-K(18) bond length is 1.45 Å. The K(10)-As(10) bond length is 2.45 Å. The K(10)-As(11) bond length is 2.92 Å. The K(10)-As(2) bond length is 2.11 Å. In the eleventh K site, K(11) is bonded in a 4-coordinate geometry to one K(9), one Nb(4), one As(10), one As(5), and one As(6) atom. The K(11)-Nb(4) bond length is 1.91 Å. The K(11)-As(10) bond length is 3.10 Å. The K(11)-As(5) bond length is 2.14 Å. The K(11)-As(6) bond length is 2.30 Å. In the twelfth K site, K(12) is bonded in a distorted single-bond geometry to one Nb(4), one As(1), and one As(12) atom. The K(12)-Nb(4) bond length is 3.26 Å. The K(12)-As(1) bond length is 2.22 Å. The K(12)-As(12) bond length is 1.80 Å. In the thirteenth K site, K(13) is bonded in a single-bond geometry to one Nb(4) atom. The K(13)-Nb(4) bond length is 1.59 Å. In the fourteenth K site, K(14) is bonded in a 4-coordinate geometry to one Nb(3), one As(2), one As(8), and one As(9) atom. The K(14)-Nb(3) bond length is 1.59 Å. The K(14)-As(2) bond length is 1.96 Å. The K(14)-As(8) bond length is 1.11 Å. The K(14)-As(9) bond length is 1.66 Å. In the fifteenth K site, K(15) is bonded in a distorted linear geometry to one As(6) and one As(7) atom. The K(15)-As(6) bond length is 2.22 Å. The K(15)-As(7) bond length is 2.98 Å. In the sixteenth K site, K(16) is bonded in a 3-coordinate geometry to one K(18), one As(2), and one As(7) atom. The K(16)-K(18) bond length is 1.28 Å. The K(16)-As(2) bond length is 2.14 Å. The K(16)-As(7) bond length is 1.98 Å. In the seventeenth K site, K(17) is bonded in a 3-coordinate geometry to one K(9), one Nb(4), and one As(5) atom. The K(17)-Nb(4) bond length is 1.77 Å. The K(17)-As(5) bond length is 2.11 Å. In the eighteenth K site, K(18) is bonded in a 4-coordinate geometry to one K(10), one K(16), one Nb(1), and one As(2) atom. The K(18)-Nb(1) bond length is 3.45 Å. The K(18)-As(2) bond length is 1.88 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one K(1), one K(18), one K(5), and one K(7) atom. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one K(4), one K(8), and one As(4) atom. The Nb(2)-As(4) bond length is 2.41 Å. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to one K(14), one As(1), one As(2), and one As(9) atom. The Nb(3)-As(1) bond length is 2.45 Å. The Nb(3)-As(2) bond length is 1.35 Å. The Nb(3)-As(9) bond length is 1.92 Å. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to one K(11), one K(12), one K(13), one K(17), one K(9), and one As(6) atom. The Nb(4)-As(6) bond length is 2.45 Å. There are twelve inequivalent As sites. In the first As site, As(1) is bonded in a 4-coordinate geometry to one K(12), one K(6), one Nb(3), and one As(12) atom. The As(1)-As(12) bond length is 1.30 Å. In the second As site, As(2) is bonded in a 5-coordinate geometry to one K(10), one K(14), one K(16), one K(18), and one Nb(3) atom. In the third As site, As(3) is bonded in a distorted single-bond geometry to one K(2) and one K(5) atom. In the fourth As site, As(4) is bonded in a 2-coordinate geometry to one K(4), one K(6), and one Nb(2) atom. In the fifth As site, As(5) is bonded in a 3-coordinate geometry to one K(11), one K(17), one K(9), and one As(10) atom. The As(5)-As(10) bond length is 2.33 Å. In the sixth As site, As(6) is bonded in a 5-coordinate geometry to one K(11), one K(15), one K(8), one K(9), and one Nb(4) atom. In the seventh As site, As(7) is bonded in a 3-coordinate geometry to one K(15), one K(16), and one K(7) atom. In the eighth As site, As(8) is bonded in a distorted single-bond geometry to one K(14) and one K(7) atom. In the ninth As site, As(9) is bonded in a 3-coordinate geometry to one K(14), one K(6), and one Nb(3) atom. In the tenth As site, As(10) is bonded in a 5-coordinate geometry to one K(10), one K(11), one K(3), one As(11), and one As(5) atom. The As(10)-As(11) bond length is 1.86 Å. In the eleventh As site, As(11) is bonded in a 3-coordinate geometry to one K(10), one K(2), and one As(10) atom. In the twelfth As site, As(12) is bonded in a distorted L-shaped geometry to one K(12) and one As(1) atom.