data_Li14AlGa(Se2Br)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.68
_cell_length_b   10.75
_cell_length_c   10.97
_cell_angle_alpha   89.39
_cell_angle_beta   88.06
_cell_angle_gamma   85.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li14AlGa(Se2Br)4
_chemical_formula_sum   'Li28 Al2 Ga2 Se16 Br8'
_cell_volume   1254.82
_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
  Li  Li0  1  0.35  0.72  0.48  1.0
  Li  Li1  1  0.64  0.92  0.7  1.0
  Li  Li2  1  0.55  0.31  0.92  1.0
  Li  Li3  1  0.41  0.6  0.4  1.0
  Li  Li4  1  0.36  0.6  0.13  1.0
  Li  Li5  1  0.69  0.14  0.13  1.0
  Li  Li6  1  0.9  0.79  0.01  1.0
  Li  Li7  1  0.21  0.6  0.27  1.0
  Li  Li8  1  0.56  0.31  0.28  1.0
  Li  Li9  1  0.16  0.91  0.63  1.0
  Li  Li10  1  0.38  0.41  0.89  1.0
  Li  Li11  1  0.82  0.84  0.3  1.0
  Li  Li12  1  0.65  0.64  0.09  1.0
  Li  Li13  1  0.38  0.56  0.04  1.0
  Li  Li14  1  0.48  0.42  0.46  1.0
  Li  Li15  1  0.15  0.62  0.53  1.0
  Li  Li16  1  0.88  0.72  0.38  1.0
  Li  Li17  1  0.63  0.48  0.4  1.0
  Li  Li18  1  0.8  0.21  0.61  1.0
  Li  Li19  1  0.91  0.44  0.1  1.0
  Li  Li20  1  0.96  0.3  0.54  1.0
  Li  Li21  1  0.31  0.92  0.39  1.0
  Li  Li22  1  0.34  0.25  0.26  1.0
  Li  Li23  1  0.17  0.17  0.79  1.0
  Li  Li24  1  0.3  0.43  0.09  1.0
  Li  Li25  1  0.55  0.02  0.57  1.0
  Li  Li26  1  0.19  0.61  0.37  1.0
  Li  Li27  1  0.83  0.38  0.73  1.0
  Al  Al32  1  0.83  0.17  0.52  1.0
  Al  Al33  1  0.5  0.36  0.14  1.0
  Ga  Ga34  1  0.38  0.69  0.08  1.0
  Ga  Ga35  1  0.86  0.6  0.47  1.0
  Se  Se36  1  0.58  0.19  0.73  1.0
  Se  Se37  1  0.01  0.96  0.8  1.0
  Se  Se38  1  0.28  0.97  0.05  1.0
  Se  Se39  1  0.78  0.07  0.39  1.0
  Se  Se40  1  0.98  0.37  0.28  1.0
  Se  Se41  1  0.2  0.6  0.55  1.0
  Se  Se42  1  0.86  0.83  0.09  1.0
  Se  Se43  1  0.99  0.6  0.55  1.0
  Se  Se44  1  0.03  0.12  0.6  1.0
  Se  Se45  1  0.9  0.97  0.11  1.0
  Se  Se46  1  0.94  0.43  0.63  1.0
  Se  Se47  1  0.37  0.69  0.15  1.0
  Se  Se48  1  0.71  0.38  0.55  1.0
  Se  Se49  1  0.08  0.84  0.94  1.0
  Se  Se50  1  0.4  0.27  0.49  1.0
  Se  Se51  1  0.73  0.55  0.77  1.0
  Br  Br28  1  0.27  0.59  0.71  1.0
  Br  Br29  1  0.52  0.54  0.31  1.0
  Br  Br30  1  0.04  0.44  0.49  1.0
  Br  Br31  1  0.94  0.09  0.85  1.0
  Br  Br52  1  0.93  0.04  0.42  1.0
  Br  Br53  1  0.84  0.01  0.61  1.0
  Br  Br54  1  0.07  0.83  0.3  1.0
  Br  Br55  1  0.83  0.95  0.9  1.0

data_Li14AlGa(Se2Br)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   10.68
_cell_length_b   10.75
_cell_length_c   10.97
_cell_angle_alpha   89.39
_cell_angle_beta   88.06
_cell_angle_gamma   85.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li14AlGa(Se2Br)4
_chemical_formula_sum   'Li28 Al2 Ga2 Se16 Br8'
_cell_volume   1254.82
_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
  Li  Li0  1  0.15  0.62  0.53  1.0
  Li  Li1  1  0.16  0.91  0.63  1.0
  Li  Li2  1  0.17  0.17  0.79  1.0
  Li  Li3  1  0.19  0.61  0.37  1.0
  Li  Li4  1  0.21  0.6  0.27  1.0
  Li  Li5  1  0.3  0.43  0.09  1.0
  Li  Li6  1  0.31  0.92  0.39  1.0
  Li  Li7  1  0.34  0.25  0.26  1.0
  Li  Li8  1  0.35  0.72  0.48  1.0
  Li  Li9  1  0.36  0.6  0.13  1.0
  Li  Li10  1  0.38  0.56  0.04  1.0
  Li  Li11  1  0.38  0.41  0.89  1.0
  Li  Li12  1  0.41  0.6  0.4  1.0
  Li  Li13  1  0.48  0.42  0.46  1.0
  Li  Li14  1  0.55  0.31  0.92  1.0
  Li  Li15  1  0.55  0.02  0.57  1.0
  Li  Li16  1  0.56  0.31  0.28  1.0
  Li  Li17  1  0.63  0.48  0.4  1.0
  Li  Li18  1  0.64  0.92  0.7  1.0
  Li  Li19  1  0.65  0.64  0.09  1.0
  Li  Li20  1  0.69  0.14  0.13  1.0
  Li  Li21  1  0.8  0.21  0.61  1.0
  Li  Li22  1  0.82  0.84  0.3  1.0
  Li  Li23  1  0.83  0.38  0.73  1.0
  Li  Li24  1  0.88  0.72  0.38  1.0
  Li  Li25  1  0.9  0.79  0.01  1.0
  Li  Li26  1  0.91  0.44  0.1  1.0
  Li  Li27  1  0.96  0.3  0.54  1.0
  Al  Al28  1  0.5  0.36  0.14  1.0
  Al  Al29  1  0.83  0.17  0.52  1.0
  Ga  Ga30  1  0.38  0.69  0.08  1.0
  Ga  Ga31  1  0.86  0.6  0.47  1.0
  Se  Se32  1  0.01  0.96  0.8  1.0
  Se  Se33  1  0.03  0.12  0.6  1.0
  Se  Se34  1  0.08  0.84  0.94  1.0
  Se  Se35  1  0.2  0.6  0.55  1.0
  Se  Se36  1  0.28  0.97  0.05  1.0
  Se  Se37  1  0.37  0.69  0.15  1.0
  Se  Se38  1  0.4  0.27  0.49  1.0
  Se  Se39  1  0.58  0.19  0.73  1.0
  Se  Se40  1  0.71  0.38  0.55  1.0
  Se  Se41  1  0.73  0.55  0.77  1.0
  Se  Se42  1  0.78  0.07  0.39  1.0
  Se  Se43  1  0.86  0.83  0.09  1.0
  Se  Se44  1  0.9  0.97  0.11  1.0
  Se  Se45  1  0.94  0.43  0.63  1.0
  Se  Se46  1  0.98  0.37  0.28  1.0
  Se  Se47  1  0.99  0.6  0.55  1.0
  Br  Br48  1  0.04  0.44  0.49  1.0
  Br  Br49  1  0.07  0.83  0.3  1.0
  Br  Br50  1  0.27  0.59  0.71  1.0
  Br  Br51  1  0.52  0.54  0.31  1.0
  Br  Br52  1  0.83  0.95  0.9  1.0
  Br  Br53  1  0.84  0.01  0.61  1.0
  Br  Br54  1  0.93  0.04  0.42  1.0
  Br  Br55  1  0.94  0.09  0.85  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Al Al Ga Ga Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Br Br Br Br Br Br Br Br
Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Al Al Ga Ga Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Br Br Br Br Br Br Br Br 0 3 o o o 0 21 o o o 1 25 o + o 1 32 o + o 2 10 o o o 2 29 o o + 2 32 o o o 2 5 o o + 3 49 o o o 3 14 o o o 4 13 o o o 4 30 o o o 4 43 o o o 4 12 o o o 4 24 o o o 5 29 o o o 5 8 o o o 5 41 o - o 5 35 o o o 6 38 o o o 6 12 o o o 6 45 + o - 6 55 o o - 7 26 o o o 7 54 o o o 8 29 o o o 8 22 o o o 9 40 o + o 9 33 o o o 9 21 o o o 9 23 o + o 10 24 o o + 10 13 o o + 11 16 o o o 11 54 + o o 12 13 o o o 12 49 o o o 12 29 o o o 12 30 o o o 12 43 o o o 12 19 o o o 12 38 o o o 13 24 o o o 14 46 o o o 14 49 o o o 14 17 o o o 15 37 o o o 15 39 - o o 16 31 o o o 16 54 + o o 17 49 o o o 17 44 o o o 18 28 o o o 18 20 o o o 18 32 o o o 18 40 + o o 18 44 o o o 18 53 o o o 19 36 o o o 20 28 o o o 20 42 o o o 20 40 + o o 20 50 + o o 21 54 o o o 22 24 o o o 22 29 o o o 22 46 o o o 23 40 o o o 23 33 o - o 23 51 - o o 23 34 o - + 25 32 o o o 26 54 o o o 27 47 o o o 27 42 o o o 27 44 o o o 28 35 o o o 28 40 + o o 28 44 o o o 28 53 o o o 30 43 o o o 30 34 o o o 31 39 o o o 33 51 - + o 33 45 o o o 33 55 - o o 34 45 o o - 34 43 o o o 35 52 o o o 36 50 + o o 37 48 o o o 38 41 o o o 38 54 + o o 38 55 o o - 39 50 + o o 39 42 o o o 40 52 - o o 40 53 - o o 41 54 + o o 41 55 o o - 42 50 + o o 51 55 o - o 52 53 o o o 52 54 + - o 
Li14GaAl(Se2Br)4 crystallizes in the triclinic P1 space group. There are twenty-eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Se(6) atom. The Li(1)-Se(6) bond length is 2.11 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(26), one Se(1), one Br(6), and one Br(8) atom. The Li(2)-Li(26) bond length is 1.98 Å. The Li(2)-Se(1) bond length is 2.88 Å. The Li(2)-Br(6) bond length is 2.64 Å. The Li(2)-Br(8) bond length is 3.14 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one Li(11), one Al(2), and one Se(1) atom. The Li(3)-Li(11) bond length is 2.04 Å. The Li(3)-Al(2) bond length is 2.51 Å. The Li(3)-Se(1) bond length is 2.42 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one Br(2) atom. The Li(4)-Br(2) bond length is 1.66 Å. In the fifth Li site, Li(5) is bonded in a distorted single-bond geometry to one Li(14) and one Se(12) atom. The Li(5)-Li(14) bond length is 1.08 Å. The Li(5)-Se(12) bond length is 1.03 Å. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one Se(10) and one Se(4) atom. The Li(6)-Se(10) bond length is 2.76 Å. The Li(6)-Se(4) bond length is 3.03 Å. In the seventh Li site, Li(7) is bonded in a distorted single-bond geometry to one Se(14), one Se(7), and one Br(8) atom. The Li(7)-Se(14) bond length is 2.17 Å. The Li(7)-Se(7) bond length is 1.02 Å. The Li(7)-Br(8) bond length is 2.11 Å. In the eighth Li site, Li(8) is bonded in a 1-coordinate geometry to one Li(27) and one Br(7) atom. The Li(8)-Li(27) bond length is 1.03 Å. The Li(8)-Br(7) bond length is 2.80 Å. In the ninth Li site, Li(9) is bonded in a distorted single-bond geometry to one Al(2) atom. The Li(9)-Al(2) bond length is 1.78 Å. In the tenth Li site, Li(10) is bonded in a 2-coordinate geometry to one Se(2) and one Se(9) atom. The Li(10)-Se(2) bond length is 2.48 Å. The Li(10)-Se(9) bond length is 2.62 Å. In the eleventh Li site, Li(11) is bonded in a 1-coordinate geometry to one Li(3) and one Br(1) atom. The Li(11)-Br(1) bond length is 2.99 Å. In the twelfth Li site, Li(12) is bonded in a 6-coordinate geometry to one Li(17), one Se(10), one Se(4), one Se(7), one Br(5), and one Br(7) atom. The Li(12)-Li(17) bond length is 1.71 Å. The Li(12)-Se(10) bond length is 2.66 Å. The Li(12)-Se(4) bond length is 2.65 Å. The Li(12)-Se(7) bond length is 2.33 Å. The Li(12)-Br(5) bond length is 2.82 Å. The Li(12)-Br(7) bond length is 2.68 Å. In the thirteenth Li site, Li(13) is bonded in a 1-coordinate geometry to one Br(2) atom. The Li(13)-Br(2) bond length is 2.92 Å. In the fourteenth Li site, Li(14) is bonded in a 2-coordinate geometry to one Li(25), one Li(5), and one Ga(1) atom. The Li(14)-Li(25) bond length is 1.78 Å. The Li(14)-Ga(1) bond length is 1.51 Å. In the fifteenth Li site, Li(15) is bonded in a 1-coordinate geometry to one Se(15) atom. The Li(15)-Se(15) bond length is 1.87 Å. In the sixteenth Li site, Li(16) is bonded in a distorted single-bond geometry to one Li(27), one Se(6), one Se(8), and one Br(3) atom. The Li(16)-Li(27) bond length is 1.79 Å. The Li(16)-Se(6) bond length is 0.62 Å. The Li(16)-Se(8) bond length is 1.79 Å. The Li(16)-Br(3) bond length is 2.46 Å. In the seventeenth Li site, Li(17) is bonded in a 4-coordinate geometry to one Li(12), one Ga(2), one Se(8), and one Br(7) atom. The Li(17)-Ga(2) bond length is 1.65 Å. The Li(17)-Se(8) bond length is 2.47 Å. The Li(17)-Br(7) bond length is 2.61 Å. In the eighteenth Li site, Li(18) is bonded in a distorted bent 150 degrees geometry to one Se(13) and one Br(2) atom. The Li(18)-Se(13) bond length is 2.06 Å. The Li(18)-Br(2) bond length is 1.71 Å. In the nineteenth Li site, Li(19) is bonded in a distorted single-bond geometry to one Al(1), one Se(1), one Se(13), and one Br(6) atom. The Li(19)-Al(1) bond length is 1.09 Å. The Li(19)-Se(1) bond length is 2.68 Å. The Li(19)-Se(13) bond length is 2.19 Å. The Li(19)-Br(6) bond length is 2.16 Å. In the twentieth Li site, Li(20) is bonded in a single-bond geometry to one Se(5) atom. The Li(20)-Se(5) bond length is 2.22 Å. In the twenty-first Li site, Li(21) is bonded in a 4-coordinate geometry to one Al(1), one Se(11), one Se(5), one Se(9), and one Br(3) atom. The Li(21)-Al(1) bond length is 2.04 Å. The Li(21)-Se(11) bond length is 1.74 Å. The Li(21)-Se(5) bond length is 3.04 Å. The Li(21)-Se(9) bond length is 2.04 Å. The Li(21)-Br(3) bond length is 1.90 Å. In the twenty-second Li site, Li(22) is bonded in a 1-coordinate geometry to one Br(7) atom. The Li(22)-Br(7) bond length is 3.06 Å. In the twenty-third Li site, Li(23) is bonded in a 2-coordinate geometry to one Al(2) and one Se(15) atom. The Li(23)-Al(2) bond length is 2.52 Å. The Li(23)-Se(15) bond length is 2.58 Å. In the twenty-fourth Li site, Li(24) is bonded in a 3-coordinate geometry to one Se(2), one Se(9), and one Br(4) atom. The Li(24)-Se(2) bond length is 3.00 Å. The Li(24)-Se(9) bond length is 2.71 Å. The Li(24)-Br(4) bond length is 2.72 Å. In the twenty-fifth Li site, Li(25) is bonded in a 2-coordinate geometry to one Li(14) and one Al(2) atom. The Li(25)-Al(2) bond length is 2.37 Å. In the twenty-sixth Li site, Li(26) is bonded in a 1-coordinate geometry to one Li(2) and one Se(1) atom. The Li(26)-Se(1) bond length is 2.63 Å. In the twenty-seventh Li site, Li(27) is bonded in a 5-coordinate geometry to one Li(16), one Li(8), one Se(6), one Br(3), and one Br(7) atom. The Li(27)-Se(6) bond length is 1.99 Å. The Li(27)-Br(3) bond length is 2.81 Å. The Li(27)-Br(7) bond length is 2.76 Å. In the twenty-eighth Li site, Li(28) is bonded in a 3-coordinate geometry to one Se(11), one Se(13), and one Se(16) atom. The Li(28)-Se(11) bond length is 1.77 Å. The Li(28)-Se(13) bond length is 2.43 Å. The Li(28)-Se(16) bond length is 2.12 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 1-coordinate geometry to one Li(14), one Se(12), and one Se(3) atom. The Ga(1)-Se(12) bond length is 0.76 Å. The Ga(1)-Se(3) bond length is 3.11 Å. In the second Ga site, Ga(2) is bonded in a distorted water-like geometry to one Li(17), one Se(8), and one Br(3) atom. The Ga(2)-Se(8) bond length is 1.64 Å. The Ga(2)-Br(3) bond length is 2.53 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Li(19), one Li(21), one Se(4), one Br(5), and one Br(6) atom. The Al(1)-Se(4) bond length is 1.95 Å. The Al(1)-Br(5) bond length is 2.06 Å. The Al(1)-Br(6) bond length is 2.03 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Li(23), one Li(25), one Li(3), and one Li(9) atom. There are sixteen inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Li(19), one Li(2), one Li(26), and one Li(3) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Li(10), one Li(24), and one Br(4) atom. The Se(2)-Br(4) bond length is 1.64 Å. In the third Se site, Se(3) is bonded in a distorted L-shaped geometry to one Ga(1) and one Se(14) atom. The Se(3)-Se(14) bond length is 2.92 Å. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to one Li(12), one Li(6), one Al(1), and one Br(5) atom. The Se(4)-Br(5) bond length is 1.67 Å. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Li(20), one Li(21), and one Br(3) atom. The Se(5)-Br(3) bond length is 2.53 Å. In the sixth Se site, Se(6) is bonded in a single-bond geometry to one Li(1), one Li(16), one Li(27), and one Br(1) atom. The Se(6)-Br(1) bond length is 2.00 Å. In the seventh Se site, Se(7) is bonded in a distorted single-bond geometry to one Li(12), one Li(7), and one Se(10) atom. The Se(7)-Se(10) bond length is 1.63 Å. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Li(16), one Li(17), one Ga(2), and one Br(3) atom. The Se(8)-Br(3) bond length is 1.99 Å. In the ninth Se site, Se(9) is bonded in a 3-coordinate geometry to one Li(10), one Li(21), and one Li(24) atom. In the tenth Se site, Se(10) is bonded in a 4-coordinate geometry to one Li(12), one Li(6), one Se(7), and one Br(8) atom. The Se(10)-Br(8) bond length is 2.42 Å. In the eleventh Se site, Se(11) is bonded in a 2-coordinate geometry to one Li(21), one Li(28), and one Br(3) atom. The Se(11)-Br(3) bond length is 1.88 Å. In the twelfth Se site, Se(12) is bonded in a distorted L-shaped geometry to one Li(5) and one Ga(1) atom. In the thirteenth Se site, Se(13) is bonded in a 3-coordinate geometry to one Li(18), one Li(19), and one Li(28) atom. In the fourteenth Se site, Se(14) is bonded in a distorted single-bond geometry to one Li(7) and one Se(3) atom. In the fifteenth Se site, Se(15) is bonded in a 1-coordinate geometry to one Li(15) and one Li(23) atom. In the sixteenth Se site, Se(16) is bonded in a single-bond geometry to one Li(28) atom. There are eight inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to one Li(11) and one Se(6) atom. In the second Br site, Br(2) is bonded in a distorted water-like geometry to one Li(13), one Li(18), and one Li(4) atom. In the third Br site, Br(3) is bonded in a 7-coordinate geometry to one Li(16), one Li(21), one Li(27), one Ga(2), one Se(11), one Se(5), and one Se(8) atom. In the fourth Br site, Br(4) is bonded in a distorted single-bond geometry to one Li(24) and one Se(2) atom. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Li(12), one Al(1), and one Se(4) atom. In the sixth Br site, Br(6) is bonded in a 3-coordinate geometry to one Li(19), one Li(2), and one Al(1) atom. In the seventh Br site, Br(7) is bonded in a 5-coordinate geometry to one Li(12), one Li(17), one Li(22), one Li(27), and one Li(8) atom. In the eighth Br site, Br(8) is bonded in a 1-coordinate geometry to one Li(2), one Li(7), and one Se(10) atom.