data_Li14AsP(S5Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   10.34
_cell_length_c   10.35
_cell_angle_alpha   86.37
_cell_angle_beta   88.7
_cell_angle_gamma   88.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li14AsP(S5Cl)2
_chemical_formula_sum   'Li28 As2 P2 S20 Cl4'
_cell_volume   1091.02
_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  0.74  0.56  0.15  1.0
  Li  Li1  1  0.62  0.05  0.13  1.0
  Li  Li2  1  0.65  0.13  0.24  1.0
  Li  Li3  1  0.15  0.06  0.06  1.0
  Li  Li4  1  0.43  0.48  0.99  1.0
  Li  Li5  1  0.34  0.95  0.17  1.0
  Li  Li6  1  0.59  0.63  0.29  1.0
  Li  Li7  1  0.84  0.5  0.78  1.0
  Li  Li8  1  0.92  0.78  0.93  1.0
  Li  Li9  1  0.66  0.99  0.94  1.0
  Li  Li10  1  0.78  0.14  0.05  1.0
  Li  Li11  1  0.08  0.7  0.1  1.0
  Li  Li12  1  0.81  0.39  0.36  1.0
  Li  Li13  1  0.12  0.25  0.3  1.0
  Li  Li14  1  0.97  0.04  0.43  1.0
  Li  Li15  1  0.33  0.58  0.93  1.0
  Li  Li16  1  0.43  0.72  0.31  1.0
  Li  Li17  1  0.08  0.73  0.26  1.0
  Li  Li18  1  0.31  0.04  0.71  1.0
  Li  Li19  1  0.7  0.08  0.83  1.0
  Li  Li20  1  0.84  0.35  0.54  1.0
  Li  Li21  1  0.25  0.8  0.04  1.0
  Li  Li22  1  0.82  0.37  0.76  1.0
  Li  Li23  1  0.97  0.79  0.51  1.0
  Li  Li24  1  0.85  0.72  0.72  1.0
  Li  Li25  1  0.51  0.17  0.86  1.0
  Li  Li26  1  0.18  0.09  0.24  1.0
  Li  Li27  1  0.16  0.43  0.82  1.0
  As  As34  1  0.15  0.63  0.16  1.0
  As  As35  1  0.19  0.68  0.16  1.0
  P  P32  1  0.39  0.31  0.01  1.0
  P  P33  1  0.56  0.78  0.28  1.0
  S  S36  1  0.42  0.92  0.14  1.0
  S  S37  1  0.7  0.27  0.23  1.0
  S  S38  1  0.68  0.57  0.12  1.0
  S  S39  1  0.88  0.11  0.23  1.0
  S  S40  1  0.21  0.33  0.21  1.0
  S  S41  1  0.59  0.98  0.13  1.0
  S  S42  1  0.33  0.65  0.06  1.0
  S  S43  1  0.35  0.92  0.07  1.0
  S  S44  1  0.51  0.56  0.54  1.0
  S  S45  1  0.14  0.16  0.73  1.0
  S  S46  1  0.93  0.06  0.18  1.0
  S  S47  1  0.15  0.59  0.98  1.0
  S  S48  1  0.25  0.23  0.65  1.0
  S  S49  1  0.81  0.77  0.96  1.0
  S  S50  1  0.87  0.53  0.53  1.0
  S  S51  1  0.5  0.47  0.55  1.0
  S  S52  1  0.59  0.63  0.55  1.0
  S  S53  1  0.35  0.41  0.88  1.0
  S  S54  1  0.03  0.7  0.51  1.0
  S  S55  1  0.66  0.98  0.4  1.0
  Cl  Cl28  1  0.64  0.79  0.07  1.0
  Cl  Cl29  1  0.15  0.59  0.63  1.0
  Cl  Cl30  1  0.53  0.42  0.34  1.0
  Cl  Cl31  1  0.52  0.7  0.39  1.0

data_Li14AsP(S5Cl)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   10.23
_cell_length_b   10.34
_cell_length_c   10.35
_cell_angle_alpha   86.37
_cell_angle_beta   88.7
_cell_angle_gamma   88.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li14AsP(S5Cl)2
_chemical_formula_sum   'Li28 As2 P2 S20 Cl4'
_cell_volume   1091.02
_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  0.08  0.7  0.1  1.0
  Li  Li1  1  0.08  0.73  0.26  1.0
  Li  Li2  1  0.12  0.25  0.3  1.0
  Li  Li3  1  0.15  0.06  0.06  1.0
  Li  Li4  1  0.16  0.43  0.82  1.0
  Li  Li5  1  0.18  0.09  0.24  1.0
  Li  Li6  1  0.25  0.8  0.04  1.0
  Li  Li7  1  0.31  0.04  0.71  1.0
  Li  Li8  1  0.33  0.58  0.93  1.0
  Li  Li9  1  0.34  0.95  0.17  1.0
  Li  Li10  1  0.43  0.72  0.31  1.0
  Li  Li11  1  0.43  0.48  0.99  1.0
  Li  Li12  1  0.51  0.17  0.86  1.0
  Li  Li13  1  0.59  0.63  0.29  1.0
  Li  Li14  1  0.62  0.05  0.13  1.0
  Li  Li15  1  0.65  0.13  0.24  1.0
  Li  Li16  1  0.66  0.99  0.94  1.0
  Li  Li17  1  0.7  0.08  0.83  1.0
  Li  Li18  1  0.74  0.56  0.15  1.0
  Li  Li19  1  0.78  0.14  0.05  1.0
  Li  Li20  1  0.81  0.39  0.36  1.0
  Li  Li21  1  0.82  0.37  0.76  1.0
  Li  Li22  1  0.84  0.35  0.54  1.0
  Li  Li23  1  0.84  0.5  0.78  1.0
  Li  Li24  1  0.85  0.72  0.72  1.0
  Li  Li25  1  0.92  0.78  0.93  1.0
  Li  Li26  1  0.97  0.79  0.51  1.0
  Li  Li27  1  0.97  0.04  0.43  1.0
  As  As28  1  0.15  0.63  0.16  1.0
  As  As29  1  0.19  0.68  0.16  1.0
  P  P30  1  0.39  0.31  0.01  1.0
  P  P31  1  0.56  0.78  0.28  1.0
  S  S32  1  0.03  0.7  0.51  1.0
  S  S33  1  0.14  0.16  0.73  1.0
  S  S34  1  0.15  0.59  0.98  1.0
  S  S35  1  0.21  0.33  0.21  1.0
  S  S36  1  0.25  0.23  0.65  1.0
  S  S37  1  0.33  0.65  0.06  1.0
  S  S38  1  0.35  0.92  0.07  1.0
  S  S39  1  0.35  0.41  0.88  1.0
  S  S40  1  0.42  0.92  0.14  1.0
  S  S41  1  0.5  0.47  0.55  1.0
  S  S42  1  0.51  0.56  0.54  1.0
  S  S43  1  0.59  0.63  0.55  1.0
  S  S44  1  0.59  0.98  0.13  1.0
  S  S45  1  0.66  0.98  0.4  1.0
  S  S46  1  0.68  0.57  0.12  1.0
  S  S47  1  0.7  0.27  0.23  1.0
  S  S48  1  0.81  0.77  0.96  1.0
  S  S49  1  0.87  0.53  0.53  1.0
  S  S50  1  0.88  0.11  0.23  1.0
  S  S51  1  0.93  0.06  0.18  1.0
  Cl  Cl52  1  0.15  0.59  0.63  1.0
  Cl  Cl53  1  0.52  0.7  0.39  1.0
  Cl  Cl54  1  0.53  0.42  0.34  1.0
  Cl  Cl55  1  0.64  0.79  0.07  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 As As P P S S S S S S S S S S S S S S S S S S S S Cl Cl Cl Cl
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 As As P P S S S S S S S S S S S S S S S S S S S S Cl Cl Cl Cl 0 34 o o o 0 52 o o o 1 37 o - o 1 2 o o o 1 10 o o o 2 33 o o o 2 10 o o o 2 51 o - o 3 26 o o o 4 49 o o o 4 30 o o + 4 15 o o o 5 39 o o o 5 32 o o o 6 31 o o o 6 55 o o o 6 54 o o o 7 22 o o o 7 24 o o o 8 45 o o o 8 24 o o o 9 19 o + o 9 10 o + + 9 25 o + o 9 52 o o + 10 19 o o - 10 33 o o o 10 42 o o o 10 35 o o o 11 29 o o o 11 28 o o o 11 17 o o o 11 43 o o - 12 20 o o o 13 26 o o o 13 36 o o o 13 14 - o o 14 23 o - o 14 42 o o o 14 35 o o o 14 26 + o o 15 43 o o o 15 49 o o o 15 38 o o + 15 27 o o o 16 55 o o o 16 31 o o o 17 29 o o o 17 28 o o o 18 44 o o o 18 41 o o o 19 25 o o o 20 46 o o o 21 29 o o o 21 38 o o o 21 39 o o o 23 50 + o o 23 24 o o o 24 45 o o o 24 50 + o o 24 46 o o o 25 30 o o + 27 53 o o o 27 43 o o o 27 49 o o o 28 29 o o o 28 43 o o - 29 38 o o o 29 43 o o - 30 49 o o - 31 55 o o o 31 51 o o o 31 52 o o o 32 39 o o o 32 52 o o o 33 54 o o o 34 52 o o o 35 42 o o o 37 52 o o o 38 43 o o - 40 47 o o o 40 48 o o o 40 54 o o o 41 44 o o o 45 52 o o + 47 54 o o o 50 53 o o o 
Li14AsP(S5Cl)2 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 single-bond geometry to one S(3) atom. The Li(1)-S(3) bond length is 0.68 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one S(6) atom. The Li(2)-S(6) bond length is 0.76 Å. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one S(2), one S(20), and one S(4) atom. The Li(3)-S(2) bond length is 1.52 Å. The Li(3)-S(20) bond length is 2.25 Å. The Li(3)-S(4) bond length is 2.34 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one Li(27), one S(11), and one S(8) atom. The Li(4)-Li(27) bond length is 1.93 Å. The Li(4)-S(11) bond length is 2.52 Å. The Li(4)-S(8) bond length is 2.47 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one Li(16), one P(1), one S(18), one S(3), and one S(7) atom. The Li(5)-Li(16) bond length is 1.64 Å. The Li(5)-P(1) bond length is 1.84 Å. The Li(5)-S(18) bond length is 1.65 Å. The Li(5)-S(3) bond length is 3.04 Å. The Li(5)-S(7) bond length is 2.19 Å. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one Li(27), one S(1), and one S(8) atom. The Li(6)-Li(27) bond length is 2.34 Å. The Li(6)-S(1) bond length is 0.98 Å. The Li(6)-S(8) bond length is 1.08 Å. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one P(2), one S(3), one Cl(3), and one Cl(4) atom. The Li(7)-P(2) bond length is 1.62 Å. The Li(7)-S(3) bond length is 2.07 Å. The Li(7)-Cl(3) bond length is 2.26 Å. The Li(7)-Cl(4) bond length is 1.50 Å. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one Li(23), one Li(25), and one S(15) atom. The Li(8)-Li(23) bond length is 1.35 Å. The Li(8)-Li(25) bond length is 2.34 Å. The Li(8)-S(15) bond length is 2.60 Å. In the ninth Li site, Li(9) is bonded in a single-bond geometry to one Li(25) and one S(14) atom. The Li(9)-Li(25) bond length is 2.53 Å. The Li(9)-S(14) bond length is 1.12 Å. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one Li(20), one S(14), one S(6), and one Cl(1) atom. The Li(10)-Li(20) bond length is 1.51 Å. The Li(10)-S(14) bond length is 2.64 Å. The Li(10)-S(6) bond length is 2.06 Å. The Li(10)-Cl(1) bond length is 2.42 Å. In the eleventh Li site, Li(11) is bonded in a 1-coordinate geometry to one S(11) and one S(4) atom. The Li(11)-S(11) bond length is 2.12 Å. The Li(11)-S(4) bond length is 2.20 Å. In the twelfth Li site, Li(12) is bonded in a 3-coordinate geometry to one Li(18), one As(1), one As(2), and one S(12) atom. The Li(12)-Li(18) bond length is 1.73 Å. The Li(12)-As(1) bond length is 1.22 Å. The Li(12)-As(2) bond length is 1.30 Å. The Li(12)-S(12) bond length is 1.87 Å. In the thirteenth Li site, Li(13) is bonded in a 1-coordinate geometry to one S(2) atom. The Li(13)-S(2) bond length is 2.30 Å. In the fourteenth Li site, Li(14) is bonded in a distorted single-bond geometry to one Li(27) and one S(5) atom. The Li(14)-Li(27) bond length is 1.82 Å. The Li(14)-S(5) bond length is 1.59 Å. In the fifteenth Li site, Li(15) is bonded in a single-bond geometry to one Li(27) and one S(4) atom. The Li(15)-Li(27) bond length is 2.85 Å. The Li(15)-S(4) bond length is 2.31 Å. In the sixteenth Li site, Li(16) is bonded in a 3-coordinate geometry to one Li(5), one S(12), one S(18), and one S(7) atom. The Li(16)-S(12) bond length is 1.92 Å. The Li(16)-S(18) bond length is 1.94 Å. The Li(16)-S(7) bond length is 1.61 Å. In the seventeenth Li site, Li(17) is bonded in a 2-coordinate geometry to one P(2) and one Cl(4) atom. The Li(17)-P(2) bond length is 1.48 Å. The Li(17)-Cl(4) bond length is 1.20 Å. In the eighteenth Li site, Li(18) is bonded in a 4-coordinate geometry to one Li(12), one As(1), one As(2), and one S(19) atom. The Li(18)-As(1) bond length is 1.76 Å. The Li(18)-As(2) bond length is 1.64 Å. The Li(18)-S(19) bond length is 2.57 Å. In the nineteenth Li site, Li(19) is bonded in a 2-coordinate geometry to one S(10) and one S(13) atom. The Li(19)-S(10) bond length is 2.14 Å. The Li(19)-S(13) bond length is 2.18 Å. In the twentieth Li site, Li(20) is bonded in a 1-coordinate geometry to one Li(10) atom. In the twenty-first Li site, Li(21) is bonded in a distorted single-bond geometry to one S(15) atom. The Li(21)-S(15) bond length is 1.81 Å. In the twenty-second Li site, Li(22) is bonded in a 3-coordinate geometry to one As(2), one S(7), and one S(8) atom. The Li(22)-As(2) bond length is 1.77 Å. The Li(22)-S(7) bond length is 1.74 Å. The Li(22)-S(8) bond length is 1.72 Å. In the twenty-third Li site, Li(23) is bonded in a 1-coordinate geometry to one Li(8) atom. In the twenty-fourth Li site, Li(24) is bonded in a single-bond geometry to one Li(25) and one S(19) atom. The Li(24)-Li(25) bond length is 2.53 Å. The Li(24)-S(19) bond length is 1.11 Å. In the twenty-fifth Li site, Li(25) is bonded in a 6-coordinate geometry to one Li(24), one Li(8), one Li(9), one S(14), one S(15), and one S(19) atom. The Li(25)-S(14) bond length is 2.60 Å. The Li(25)-S(15) bond length is 2.80 Å. The Li(25)-S(19) bond length is 2.82 Å. In the twenty-sixth Li site, Li(26) is bonded in a distorted single-bond geometry to one P(1) atom. The Li(26)-P(1) bond length is 2.43 Å. In the twenty-seventh Li site, Li(27) is bonded in a 6-coordinate geometry to one Li(14), one Li(15), one Li(4), one Li(6), one S(11), and one S(5) atom. The Li(27)-S(11) bond length is 2.66 Å. The Li(27)-S(5) bond length is 2.53 Å. In the twenty-eighth Li site, Li(28) is bonded in a 3-coordinate geometry to one S(12), one S(13), one S(18), and one Cl(2) atom. The Li(28)-S(12) bond length is 2.40 Å. The Li(28)-S(13) bond length is 2.88 Å. The Li(28)-S(18) bond length is 2.06 Å. The Li(28)-Cl(2) bond length is 2.49 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 2-coordinate geometry to one Li(12), one Li(18), one As(2), and one S(12) atom. The As(1)-As(2) bond length is 0.69 Å. The As(1)-S(12) bond length is 1.85 Å. In the second As site, As(2) is bonded in a 5-coordinate geometry to one Li(12), one Li(18), one Li(22), one As(1), and one S(7) atom. The As(2)-S(7) bond length is 1.76 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Li(26), one Li(5), one S(18), and one S(5) atom. The P(1)-S(18) bond length is 1.68 Å. The P(1)-S(5) bond length is 2.76 Å. In the second P site, P(2) is bonded in a 7-coordinate geometry to one Li(17), one Li(7), one S(1), one S(20), one S(6), one Cl(1), and one Cl(4) atom. The P(2)-S(1) bond length is 2.41 Å. The P(2)-S(20) bond length is 2.75 Å. The P(2)-S(6) bond length is 2.55 Å. The P(2)-Cl(1) bond length is 2.27 Å. The P(2)-Cl(4) bond length is 1.43 Å. There are twenty inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Li(6) and one P(2) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to one Li(13) and one Li(3) atom. In the third S site, S(3) is bonded in a single-bond geometry to one Li(1), one Li(5), one Li(7), and one Cl(1) atom. The S(3)-Cl(1) bond length is 2.28 Å. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Li(11), one Li(15), one Li(3), and one S(11) atom. The S(4)-S(11) bond length is 0.91 Å. In the fifth S site, S(5) is bonded in a single-bond geometry to one Li(14), one Li(27), and one P(1) atom. In the sixth S site, S(6) is bonded in a single-bond geometry to one Li(10), one Li(2), one P(2), and one Cl(1) atom. The S(6)-Cl(1) bond length is 2.19 Å. In the seventh S site, S(7) is bonded in a 2-coordinate geometry to one Li(16), one Li(22), one Li(5), and one As(2) atom. In the eighth S site, S(8) is bonded in a 2-coordinate geometry to one Li(22), one Li(4), and one Li(6) atom. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one S(16), one S(17), and one Cl(4) atom. The S(9)-S(16) bond length is 0.93 Å. The S(9)-S(17) bond length is 1.15 Å. The S(9)-Cl(4) bond length is 2.07 Å. In the tenth S site, S(10) is bonded in a 2-coordinate geometry to one Li(19) and one S(13) atom. The S(10)-S(13) bond length is 1.63 Å. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(11), one Li(27), one Li(4), and one S(4) atom. In the twelfth S site, S(12) is bonded in a 4-coordinate geometry to one Li(12), one Li(16), one Li(28), and one As(1) atom. In the thirteenth S site, S(13) is bonded in a 3-coordinate geometry to one Li(19), one Li(28), and one S(10) atom. In the fourteenth S site, S(14) is bonded in a single-bond geometry to one Li(10), one Li(25), one Li(9), and one Cl(1) atom. The S(14)-Cl(1) bond length is 2.11 Å. In the fifteenth S site, S(15) is bonded in a distorted single-bond geometry to one Li(21), one Li(25), and one Li(8) atom. In the sixteenth S site, S(16) is bonded in a water-like geometry to one S(9) and one Cl(3) atom. The S(16)-Cl(3) bond length is 2.35 Å. In the seventeenth S site, S(17) is bonded in a distorted L-shaped geometry to one S(9) and one Cl(4) atom. The S(17)-Cl(4) bond length is 1.89 Å. In the eighteenth S site, S(18) is bonded in a 4-coordinate geometry to one Li(16), one Li(28), one Li(5), and one P(1) atom. In the nineteenth S site, S(19) is bonded in a distorted single-bond geometry to one Li(18), one Li(24), one Li(25), and one Cl(2) atom. The S(19)-Cl(2) bond length is 2.09 Å. In the twentieth S site, S(20) is bonded in a distorted single-bond geometry to one Li(3) and one P(2) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one Li(10), one P(2), one S(14), one S(3), and one S(6) atom. In the second Cl site, Cl(2) is bonded in a bent 150 degrees geometry to one Li(28) and one S(19) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Li(7) and one S(16) atom. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Li(17), one Li(7), one P(2), one S(17), and one S(9) atom.