data_KGaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98
_cell_length_b   9.98
_cell_length_c   30.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   133.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaSb2
_chemical_formula_sum   'K16 Ga16 Sb32'
_cell_volume   2159.86
_cell_formula_units_Z   16
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  0.11  0.0  0.04  1.0
  K  K1  1  0.63  0.0  0.0  1.0
  K  K2  1  0.72  0.0  0.04  1.0
  K  K3  1  0.2  0.0  0.0  1.0
  K  K4  1  0.91  0.7  0.87  1.0
  K  K5  1  0.91  0.3  0.21  1.0
  K  K6  1  0.91  0.12  0.83  1.0
  K  K7  1  0.91  0.88  0.26  1.0
  K  K8  1  0.91  0.29  0.37  1.0
  K  K9  1  0.91  0.71  0.71  1.0
  K  K10  1  0.91  0.53  0.33  1.0
  K  K11  1  0.91  0.47  0.75  1.0
  K  K12  1  0.96  0.8  0.52  1.0
  K  K13  1  0.96  0.2  0.56  1.0
  K  K14  1  0.87  0.2  0.56  1.0
  K  K15  1  0.87  0.8  0.52  1.0
  Ga  Ga16  1  0.65  0.82  0.33  1.0
  Ga  Ga17  1  0.65  0.18  0.76  1.0
  Ga  Ga18  1  0.17  0.0  0.28  1.0
  Ga  Ga19  1  0.17  1.0  0.8  1.0
  Ga  Ga20  1  0.17  0.18  0.76  1.0
  Ga  Ga21  1  0.17  0.82  0.33  1.0
  Ga  Ga22  1  0.65  1.0  0.8  1.0
  Ga  Ga23  1  0.65  0.0  0.28  1.0
  Ga  Ga24  1  0.13  0.71  0.94  1.0
  Ga  Ga25  1  0.13  0.29  0.14  1.0
  Ga  Ga26  1  0.78  0.29  0.9  1.0
  Ga  Ga27  1  0.78  0.71  0.18  1.0
  Ga  Ga28  1  0.69  0.29  0.14  1.0
  Ga  Ga29  1  0.69  0.71  0.94  1.0
  Ga  Ga30  1  0.04  0.71  0.18  1.0
  Ga  Ga31  1  0.04  0.29  0.9  1.0
  Sb  Sb32  1  0.91  0.78  0.42  1.0
  Sb  Sb33  1  0.91  0.22  0.67  1.0
  Sb  Sb34  1  0.91  0.4  0.46  1.0
  Sb  Sb35  1  0.91  0.6  0.63  1.0
  Sb  Sb36  1  0.91  0.14  0.29  1.0
  Sb  Sb37  1  0.91  0.86  0.79  1.0
  Sb  Sb38  1  0.91  0.69  0.25  1.0
  Sb  Sb39  1  0.91  0.31  0.83  1.0
  Sb  Sb40  1  0.91  0.68  0.55  1.0
  Sb  Sb41  1  0.91  0.32  0.53  1.0
  Sb  Sb42  1  0.91  0.14  0.6  1.0
  Sb  Sb43  1  0.91  0.86  0.49  1.0
  Sb  Sb44  1  0.91  0.46  0.69  1.0
  Sb  Sb45  1  0.91  0.54  0.39  1.0
  Sb  Sb46  1  0.91  0.36  0.65  1.0
  Sb  Sb47  1  0.91  0.64  0.43  1.0
  Sb  Sb48  1  0.91  0.79  0.66  1.0
  Sb  Sb49  1  0.91  0.21  0.42  1.0
  Sb  Sb50  1  0.91  0.38  0.7  1.0
  Sb  Sb51  1  0.91  0.62  0.38  1.0
  Sb  Sb52  1  0.91  0.27  0.22  1.0
  Sb  Sb53  1  0.91  0.73  0.87  1.0
  Sb  Sb54  1  0.91  0.55  0.17  1.0
  Sb  Sb55  1  0.91  0.45  0.91  1.0
  Sb  Sb56  1  0.35  0.2  0.29  1.0
  Sb  Sb57  1  0.35  0.8  0.79  1.0
  Sb  Sb58  1  0.38  0.8  0.33  1.0
  Sb  Sb59  1  0.38  0.2  0.75  1.0
  Sb  Sb60  1  0.47  0.8  0.79  1.0
  Sb  Sb61  1  0.47  0.2  0.29  1.0
  Sb  Sb62  1  0.44  0.2  0.75  1.0
  Sb  Sb63  1  0.44  0.8  0.33  1.0

data_KGaSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.82
_cell_length_b   9.98
_cell_length_c   30.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaSb2
_chemical_formula_sum   'K16 Ga16 Sb32'
_cell_volume   2159.86
_cell_formula_units_Z   16
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  0.0  0.11  0.04  1.0
  K  K1  1  0.0  0.2  -0.0  1.0
  K  K2  1  0.0  0.63  -0.0  1.0
  K  K3  1  0.0  0.72  0.04  1.0
  K  K4  1  0.12  0.03  0.26  1.0
  K  K5  1  0.2  0.07  0.52  1.0
  K  K6  1  0.2  0.16  0.52  1.0
  K  K7  1  0.29  0.21  0.71  1.0
  K  K8  1  0.3  0.21  0.87  1.0
  K  K9  1  0.47  0.38  0.33  1.0
  K  K10  1  0.53  0.44  0.75  1.0
  K  K11  1  0.7  0.61  0.21  1.0
  K  K12  1  0.71  0.62  0.37  1.0
  K  K13  1  0.8  0.67  0.56  1.0
  K  K14  1  0.8  0.76  0.56  1.0
  K  K15  1  0.88  0.79  0.83  1.0
  Ga  Ga16  1  0.0  0.18  0.8  1.0
  Ga  Ga17  1  0.0  0.65  0.8  1.0
  Ga  Ga18  1  0.18  0.35  0.33  1.0
  Ga  Ga19  1  0.18  0.83  0.33  1.0
  Ga  Ga20  1  0.29  0.07  0.18  1.0
  Ga  Ga21  1  0.29  0.34  0.18  1.0
  Ga  Ga22  1  0.29  0.43  0.94  1.0
  Ga  Ga23  1  0.29  0.98  0.94  1.0
  Ga  Ga24  1  0.71  0.4  0.14  1.0
  Ga  Ga25  1  0.71  0.49  0.9  1.0
  Ga  Ga26  1  0.71  0.75  0.9  1.0
  Ga  Ga27  1  0.71  0.84  0.14  1.0
  Ga  Ga28  1  0.82  0.47  0.76  1.0
  Ga  Ga29  1  0.82  0.99  0.76  1.0
  Ga  Ga30  1  1.0  0.17  0.28  1.0
  Ga  Ga31  1  1.0  0.65  0.28  1.0
  Sb  Sb32  1  0.14  0.05  0.79  1.0
  Sb  Sb33  1  0.14  0.05  0.49  1.0
  Sb  Sb34  1  0.2  0.55  0.79  1.0
  Sb  Sb35  1  0.2  0.59  0.33  1.0
  Sb  Sb36  1  0.2  0.64  0.33  1.0
  Sb  Sb37  1  0.2  0.67  0.79  1.0
  Sb  Sb38  1  0.21  0.12  0.66  1.0
  Sb  Sb39  1  0.22  0.13  0.42  1.0
  Sb  Sb40  1  0.27  0.19  0.87  1.0
  Sb  Sb41  1  0.31  0.23  0.25  1.0
  Sb  Sb42  1  0.32  0.23  0.55  1.0
  Sb  Sb43  1  0.36  0.27  0.43  1.0
  Sb  Sb44  1  0.38  0.29  0.38  1.0
  Sb  Sb45  1  0.4  0.31  0.63  1.0
  Sb  Sb46  1  0.45  0.36  0.17  1.0
  Sb  Sb47  1  0.46  0.37  0.39  1.0
  Sb  Sb48  1  0.54  0.45  0.69  1.0
  Sb  Sb49  1  0.55  0.46  0.91  1.0
  Sb  Sb50  1  0.6  0.52  0.46  1.0
  Sb  Sb51  1  0.62  0.53  0.7  1.0
  Sb  Sb52  1  0.64  0.55  0.65  1.0
  Sb  Sb53  1  0.68  0.59  0.53  1.0
  Sb  Sb54  1  0.69  0.6  0.83  1.0
  Sb  Sb55  1  0.73  0.64  0.22  1.0
  Sb  Sb56  1  0.78  0.69  0.67  1.0
  Sb  Sb57  1  0.79  0.71  0.42  1.0
  Sb  Sb58  1  0.8  0.15  0.29  1.0
  Sb  Sb59  1  0.8  0.18  0.75  1.0
  Sb  Sb60  1  0.8  0.24  0.75  1.0
  Sb  Sb61  1  0.8  0.27  0.29  1.0
  Sb  Sb62  1  0.86  0.77  0.6  1.0
  Sb  Sb63  1  0.86  0.77  0.29  1.0

K K K K K K K K K K K K K K K K Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb
K K K K K K K K K K K K K K K K Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 0 3 o o o 1 2 o o o 4 53 o o o 4 29 o o o 5 52 o o o 5 25 + o o 6 22 o - o 6 39 o o o 6 31 + o o 7 38 o o o 7 18 + + o 7 27 o o o 8 49 o o o 9 48 o o o 10 51 o o o 10 45 o o o 10 21 + o o 11 50 o o o 11 44 o o o 11 17 o o o 12 15 o o o 12 40 o o o 13 14 o o o 13 42 o o o 14 41 o o o 15 43 o o o 16 63 o o o 16 23 o + o 17 62 o o o 17 22 o - o 17 50 o o o 18 56 o o o 18 21 o - o 19 37 - o o 19 20 o + o 19 62 o + o 19 59 o + o 20 59 o o o 21 51 - o o 21 58 o o o 22 60 o o o 23 63 o - o 23 58 o - o 23 36 o o o 24 55 - o o 25 52 - o o 26 55 o o o 26 31 + o o 26 39 o o o 27 54 o o o 27 38 o o o 27 30 + o o 28 54 o o o 29 53 o o o 30 54 - o o 30 38 - o o 31 39 - o o 31 55 - o o 32 47 o o o 33 46 o o o 34 47 o o o 34 45 o o o 34 49 o o o 34 41 o o o 35 40 o o o 35 48 o o o 35 46 o o o 35 44 o o o 44 50 o o o 44 46 o o o 45 51 o o o 45 47 o o o 46 50 o o o 47 51 o o o 56 61 o o o 57 60 o o o 58 63 o o o 59 62 o o o 
KGaSb2 crystallizes in the triclinic P1 space group. There are thirteen inequivalent K sites. In the first K site, K(1) is bonded in a single-bond geometry to one K(4) and one Ga(10) atom. The K(1)-K(4) bond length is 1.54 Å. The K(1)-Ga(10) bond length is 4.06 Å. In the second K site, K(2) is bonded in a 3-coordinate geometry to one K(3), one Ga(11), and one Ga(14) atom. The K(2)-K(3) bond length is 1.54 Å. The K(2)-Ga(11) bond length is 3.69 Å. The K(2)-Ga(14) bond length is 3.79 Å. In the third K site, K(3) is bonded in a single-bond geometry to one K(2) atom. In the fourth K site, K(4) is bonded in a distorted bent 150 degrees geometry to one K(1) and one Ga(9) atom. The K(4)-Ga(9) bond length is 3.06 Å. In the fifth K site, K(5) is bonded in a single-bond geometry to one Ga(14), one Ga(9), and one Sb(22) atom. The K(5)-Ga(14) bond length is 3.13 Å. The K(5)-Ga(9) bond length is 3.07 Å. The K(5)-Sb(22) bond length is 0.25 Å. In the sixth K site, K(6) is bonded in a single-bond geometry to one Ga(10), one Ga(13), one Sb(21), and one Sb(23) atom. The K(6)-Ga(10) bond length is 3.13 Å. The K(6)-Ga(13) bond length is 3.07 Å. The K(6)-Sb(21) bond length is 0.25 Å. The K(6)-Sb(23) bond length is 2.77 Å. In the seventh K site, K(7) is bonded in a 5-coordinate geometry to one Ga(16), one Ga(5), one Ga(7), one Sb(6), and one Sb(8) atom. The K(7)-Ga(16) bond length is 2.50 Å. The K(7)-Ga(5) bond length is 3.06 Å. The K(7)-Ga(7) bond length is 2.14 Å. The K(7)-Sb(6) bond length is 2.81 Å. The K(7)-Sb(8) bond length is 1.94 Å. In the eighth K site, K(8) is bonded in a 5-coordinate geometry to one Ga(1), one Ga(12), one Ga(3), one Sb(5), and one Sb(7) atom. The K(8)-Ga(1) bond length is 3.06 Å. The K(8)-Ga(12) bond length is 2.50 Å. The K(8)-Ga(3) bond length is 2.14 Å. The K(8)-Sb(5) bond length is 2.81 Å. The K(8)-Sb(7) bond length is 1.94 Å. In the ninth K site, K(9,10) is bonded in a 3-coordinate geometry to one Sb(13,14); one Sb(17,18); one Sb(3,4); and one Sb(5) atom. The K(9,10)-Sb(13,14) bond length is 2.50 Å. The K(9,10)-Sb(17,18) bond length is 1.78 Å. The K(9,10)-Sb(3,4) bond length is 2.80 Å. The K(9,10)-Sb(5) bond length is 2.84 Å. In the tenth K site, K(11) is bonded in a 5-coordinate geometry to one Ga(2,6); one Sb(13,14); one Sb(19,20); one Sb(26,30); and one Sb(7) atom. The K(11)-Ga(2,6) bond length is 2.19 Å. The K(11)-Sb(13,14) bond length is 1.79 Å. The K(11)-Sb(19,20) bond length is 1.78 Å. The K(11)-Sb(26,30) bond length is 3.39 Å. The K(11)-Sb(7) bond length is 2.84 Å. In the eleventh K site, K(12) is bonded in a 5-coordinate geometry to one Ga(2,6); one Sb(13,14); one Sb(19,20); one Sb(26,30); and one Sb(8) atom. The K(12)-Ga(2,6) bond length is 2.19 Å. The K(12)-Sb(13,14) bond length is 1.79 Å. The K(12)-Sb(19,20) bond length is 1.78 Å. The K(12)-Sb(26,30) bond length is 3.39 Å. The K(12)-Sb(8) bond length is 2.84 Å. In the twelfth K site, K(13,15) is bonded in a 2-coordinate geometry to one K(14,16); one Sb(15,16); and one Sb(9,10) atom. The K(13,15)-K(14,16) bond length is 0.88 Å. The K(13,15)-Sb(15,16) bond length is 3.01 Å. The K(13,15)-Sb(9,10) bond length is 1.38 Å. In the thirteenth K site, K(14,16) is bonded in an L-shaped geometry to one K(13,15) and one Sb(11,12) atom. The K(14,16)-Sb(11,12) bond length is 1.10 Å. There are fourteen inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 4-coordinate geometry to one K(8); one Ga(4,8); one Sb(28,32); and one Sb(5) atom. The Ga(1)-Ga(4,8) bond length is 2.22 Å. The Ga(1)-Sb(28,32) bond length is 1.99 Å. The Ga(1)-Sb(5) bond length is 2.51 Å. In the second Ga site, Ga(2,6) is bonded in a 1-coordinate geometry to one K(12) and one Sb(27,31) atom. The Ga(2,6)-Sb(27,31) bond length is 2.26 Å. In the third Ga site, Ga(3) is bonded in a 2-coordinate geometry to one K(8) and one Sb(25,29) atom. The Ga(3)-Sb(25,29) bond length is 1.49 Å. In the fourth Ga site, Ga(4,8) is bonded in a 1-coordinate geometry to one Ga(5); one Sb(28,32); and one Sb(6) atom. The Ga(4,8)-Ga(5) bond length is 2.22 Å. The Ga(4,8)-Sb(28,32) bond length is 2.18 Å. The Ga(4,8)-Sb(6) bond length is 1.97 Å. In the fifth Ga site, Ga(5) is bonded in a 4-coordinate geometry to one K(7); one Ga(4,8); one Sb(28,32); and one Sb(6) atom. The Ga(5)-Sb(28,32) bond length is 1.99 Å. The Ga(5)-Sb(6) bond length is 2.51 Å. In the sixth Ga site, Ga(7) is bonded in a 2-coordinate geometry to one K(7) and one Sb(25,29) atom. The Ga(7)-Sb(25,29) bond length is 1.49 Å. In the seventh Ga site, Ga(9) is bonded in a 3-coordinate geometry to one K(4), one K(5), and one Sb(24) atom. The Ga(9)-Sb(24) bond length is 2.14 Å. In the eighth Ga site, Ga(10) is bonded in a 3-coordinate geometry to one K(1), one K(6), and one Sb(21) atom. The Ga(10)-Sb(21) bond length is 3.06 Å. In the ninth Ga site, Ga(11) is bonded in a distorted single-bond geometry to one K(2), one Ga(16), and one Sb(24) atom. The Ga(11)-Ga(16) bond length is 2.66 Å. The Ga(11)-Sb(24) bond length is 1.21 Å. In the tenth Ga site, Ga(12) is bonded in a 1-coordinate geometry to one K(8) atom. In the eleventh Ga site, Ga(13) is bonded in a 2-coordinate geometry to one K(6) and one Sb(23) atom. The Ga(13)-Sb(23) bond length is 2.14 Å. In the twelfth Ga site, Ga(14) is bonded in a 3-coordinate geometry to one K(2), one K(5), and one Sb(22) atom. The Ga(14)-Sb(22) bond length is 3.06 Å. In the thirteenth Ga site, Ga(15) is bonded in a distorted single-bond geometry to one Sb(23) and one Sb(7) atom. The Ga(15)-Sb(23) bond length is 1.21 Å. The Ga(15)-Sb(7) bond length is 2.37 Å. In the fourteenth Ga site, Ga(16) is bonded in a 4-coordinate geometry to one K(7), one Ga(11), one Sb(24), and one Sb(8) atom. The Ga(16)-Sb(24) bond length is 2.71 Å. The Ga(16)-Sb(8) bond length is 2.54 Å. There are twenty inequivalent Sb sites. In the first Sb site, Sb(1,2) is bonded in a 3-coordinate geometry to one Sb(11,12); one Sb(15,16); and one Sb(19,20) atom. The Sb(1,2)-Sb(11,12) bond length is 2.25 Å. The Sb(1,2)-Sb(15,16) bond length is 1.49 Å. The Sb(1,2)-Sb(19,20) bond length is 1.95 Å. In the second Sb site, Sb(3,4) is bonded in a distorted trigonal bipyramidal geometry to one K(9,10); one Sb(13,14); one Sb(15,16); one Sb(17,18); and one Sb(9,10) atom. The Sb(3,4)-Sb(13,14) bond length is 2.52 Å. The Sb(3,4)-Sb(15,16) bond length is 2.55 Å. The Sb(3,4)-Sb(17,18) bond length is 2.17 Å. The Sb(3,4)-Sb(9,10) bond length is 2.25 Å. In the third Sb site, Sb(5) is bonded in a 3-coordinate geometry to one K(8); one K(9,10); one Ga(1); and one Ga(4,8) atom. The Sb(5)-Ga(4,8) bond length is 1.97 Å. In the fourth Sb site, Sb(6) is bonded in a 3-coordinate geometry to one K(7); one K(9,10); one Ga(4,8); and one Ga(5) atom. The Sb(6)-K(9,10) bond length is 2.84 Å. In the fifth Sb site, Sb(7) is bonded in a 1-coordinate geometry to one K(11), one K(8), and one Ga(15) atom. In the sixth Sb site, Sb(8) is bonded in a 1-coordinate geometry to one K(12), one K(7), and one Ga(16) atom. In the seventh Sb site, Sb(9,10) is bonded in a single-bond geometry to one K(13,15) and one Sb(3,4) atom. In the eighth Sb site, Sb(11,12) is bonded in a distorted single-bond geometry to one K(14,16) and one Sb(1,2) atom. In the ninth Sb site, Sb(13,14) is bonded in a 3-coordinate geometry to one K(12); one K(9,10); one Sb(15,16); one Sb(19,20); and one Sb(3,4) atom. The Sb(13,14)-Sb(15,16) bond length is 1.61 Å. The Sb(13,14)-Sb(19,20) bond length is 0.81 Å. In the tenth Sb site, Sb(15,16) is bonded in a 4-coordinate geometry to one K(13,15); one Sb(1,2); one Sb(13,14); one Sb(19,20); and one Sb(3,4) atom. The Sb(15,16)-Sb(19,20) bond length is 1.52 Å. In the eleventh Sb site, Sb(17,18) is bonded in a single-bond geometry to one K(9,10) and one Sb(3,4) atom. In the twelfth Sb site, Sb(19,20) is bonded in a 2-coordinate geometry to one K(12); one Sb(1,2); one Sb(13,14); and one Sb(15,16) atom. In the thirteenth Sb site, Sb(21) is bonded in a single-bond geometry to one K(6) and one Ga(10) atom. In the fourteenth Sb site, Sb(22) is bonded in a single-bond geometry to one K(5) and one Ga(14) atom. In the fifteenth Sb site, Sb(23) is bonded in a 3-coordinate geometry to one K(6), one Ga(13), and one Ga(15) atom. In the sixteenth Sb site, Sb(24) is bonded in a 1-coordinate geometry to one Ga(11), one Ga(16), and one Ga(9) atom. In the seventeenth Sb site, Sb(25,29) is bonded in a water-like geometry to one Ga(3) and one Sb(26,30) atom. The Sb(25,29)-Sb(26,30) bond length is 1.24 Å. In the eighteenth Sb site, Sb(26,30) is bonded in a 2-coordinate geometry to one K(12) and one Sb(25,29) atom. In the nineteenth Sb site, Sb(27,31) is bonded in a distorted linear geometry to one Ga(2,6) and one Sb(28,32) atom. The Sb(27,31)-Sb(28,32) bond length is 0.53 Å. In the twentieth Sb site, Sb(28,32) is bonded in a 3-coordinate geometry to one Ga(4,8); one Ga(5); and one Sb(27,31) atom.