data_Li4Ni2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.59
_cell_length_c   9.28
_cell_angle_alpha   61.58
_cell_angle_beta   60.79
_cell_angle_gamma   57.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ni2C4SO16
_chemical_formula_sum   'Li8 Ni4 C8 S2 O32'
_cell_volume   606.36
_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  0.25  0.08  0.52  1.0
  Li  Li1  1  0.96  0.31  0.52  1.0
  Li  Li2  1  0.7  0.61  0.04  1.0
  Li  Li3  1  0.51  0.77  0.04  1.0
  Li  Li4  1  0.25  0.54  0.52  1.0
  Li  Li5  1  0.55  0.31  0.52  1.0
  Li  Li6  1  0.31  0.61  0.04  1.0
  Li  Li7  1  0.51  0.46  0.04  1.0
  Ni  Ni8  1  0.13  0.27  0.81  1.0
  Ni  Ni9  1  0.88  0.96  0.81  1.0
  Ni  Ni10  1  0.88  0.27  0.28  1.0
  Ni  Ni11  1  0.13  0.96  0.28  1.0
  C  C12  1  0.23  0.34  0.8  1.0
  C  C13  1  0.48  0.65  0.81  1.0
  C  C14  1  0.78  0.34  0.29  1.0
  C  C15  1  0.23  0.89  0.29  1.0
  C  C16  1  0.04  0.65  0.32  1.0
  C  C17  1  0.48  0.2  0.32  1.0
  C  C18  1  0.78  0.89  0.8  1.0
  C  C19  1  0.04  0.2  0.81  1.0
  S  S20  1  0.0  0.0  0.0  1.0
  S  S21  1  0.25  0.31  0.52  1.0
  O  O22  1  0.08  0.25  0.91  1.0
  O  O23  1  0.89  0.72  0.23  1.0
  O  O24  1  0.43  0.33  0.81  1.0
  O  O25  1  0.68  0.64  0.8  1.0
  O  O26  1  0.58  0.33  0.28  1.0
  O  O27  1  0.39  0.73  0.94  1.0
  O  O28  1  0.62  0.72  0.82  1.0
  O  O29  1  0.62  0.89  0.23  1.0
  O  O30  1  0.39  0.11  0.2  1.0
  O  O31  1  0.43  0.89  0.28  1.0
  O  O32  1  0.34  0.56  0.7  1.0
  O  O33  1  0.89  0.89  0.82  1.0
  O  O34  1  0.93  0.25  0.18  1.0
  O  O35  1  0.08  0.97  0.18  1.0
  O  O36  1  0.13  0.42  0.67  1.0
  O  O37  1  0.13  0.73  0.2  1.0
  O  O38  1  0.13  0.81  0.42  1.0
  O  O39  1  0.13  0.11  0.94  1.0
  O  O40  1  0.18  0.56  0.43  1.0
  O  O41  1  0.34  0.28  0.43  1.0
  O  O42  1  0.37  0.41  0.71  1.0
  O  O43  1  0.93  0.97  0.91  1.0
  O  O44  1  0.84  0.64  0.33  1.0
  O  O45  1  0.88  0.42  0.42  1.0
  O  O46  1  0.14  0.41  0.34  1.0
  O  O47  1  0.14  0.2  0.71  1.0
  O  O48  1  0.88  0.81  0.67  1.0
  O  O49  1  0.68  0.2  0.33  1.0
  O  O50  1  0.58  0.89  0.81  1.0
  O  O51  1  0.84  0.2  0.8  1.0
  O  O52  1  0.37  0.2  0.34  1.0
  O  O53  1  0.18  0.28  0.7  1.0

data_Li4Ni2C4SO16
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.28
_cell_length_b   9.28
_cell_length_c   9.59
_cell_angle_alpha   118.42
_cell_angle_beta   118.42
_cell_angle_gamma   90.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ni2C4SO16
_chemical_formula_sum   'Li8 Ni4 C8 S2 O32'
_cell_volume   606.36
_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  0.25  0.48  0.33  1.0
  Li  Li1  1  0.25  0.48  0.79  1.0
  Li  Li2  1  0.31  0.96  0.92  1.0
  Li  Li3  1  0.51  0.96  0.28  1.0
  Li  Li4  1  0.51  0.96  0.97  1.0
  Li  Li5  1  0.55  0.48  0.86  1.0
  Li  Li6  1  0.7  0.96  0.32  1.0
  Li  Li7  1  0.96  0.48  0.27  1.0
  Ni  Ni8  1  0.13  0.19  0.4  1.0
  Ni  Ni9  1  0.13  0.72  0.09  1.0
  Ni  Ni10  1  0.88  0.19  0.84  1.0
  Ni  Ni11  1  0.88  0.72  0.15  1.0
  C  C12  1  0.04  0.19  0.23  1.0
  C  C13  1  0.04  0.68  0.69  1.0
  C  C14  1  0.23  0.2  0.57  1.0
  C  C15  1  0.23  0.71  0.12  1.0
  C  C16  1  0.48  0.19  0.13  1.0
  C  C17  1  0.48  0.68  0.68  1.0
  C  C18  1  0.78  0.2  0.67  1.0
  C  C19  1  0.78  0.71  0.13  1.0
  S  S20  1  0.0  0.0  0.0  1.0
  S  S21  1  0.25  0.48  0.56  1.0
  O  O22  1  0.08  0.09  0.34  1.0
  O  O23  1  0.08  0.82  0.06  1.0
  O  O24  1  0.13  0.33  0.56  1.0
  O  O25  1  0.13  0.58  0.94  1.0
  O  O26  1  0.13  0.06  0.25  1.0
  O  O27  1  0.13  0.8  0.86  1.0
  O  O28  1  0.14  0.29  0.34  1.0
  O  O29  1  0.14  0.66  0.55  1.0
  O  O30  1  0.18  0.3  0.47  1.0
  O  O31  1  0.18  0.57  0.75  1.0
  O  O32  1  0.34  0.3  0.9  1.0
  O  O33  1  0.34  0.57  0.62  1.0
  O  O34  1  0.37  0.29  0.78  1.0
  O  O35  1  0.37  0.66  0.57  1.0
  O  O36  1  0.39  0.06  0.12  1.0
  O  O37  1  0.39  0.8  0.5  1.0
  O  O38  1  0.43  0.19  0.77  1.0
  O  O39  1  0.43  0.72  0.33  1.0
  O  O40  1  0.58  0.19  0.48  1.0
  O  O41  1  0.58  0.72  0.92  1.0
  O  O42  1  0.62  0.18  0.34  1.0
  O  O43  1  0.62  0.77  0.52  1.0
  O  O44  1  0.68  0.2  0.33  1.0
  O  O45  1  0.68  0.67  0.89  1.0
  O  O46  1  0.84  0.2  0.04  1.0
  O  O47  1  0.84  0.67  0.48  1.0
  O  O48  1  0.88  0.33  0.69  1.0
  O  O49  1  0.88  0.58  0.3  1.0
  O  O50  1  0.89  0.18  0.78  1.0
  O  O51  1  0.89  0.77  0.61  1.0
  O  O52  1  0.93  0.09  0.91  1.0
  O  O53  1  0.93  0.82  0.19  1.0

Li Li Li Li Li Li Li Li Ni Ni Ni Ni C C C C C C C C S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Li Li Li Li Li Li Li Li Ni Ni Ni Ni C C C C C C C C S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 47 o o o 0 52 o o o 0 41 o o o 0 21 o o o 1 45 o o o 1 46 + o o 1 51 o o o 2 3 o o o 3 27 o o - 3 28 o o - 3 50 o o - 4 40 o o o 5 42 o o o 5 49 o o o 5 26 o o o 5 14 o o o 6 7 o o o 6 27 o o - 7 13 o o - 8 22 o o o 8 53 o o o 8 12 o o o 9 33 o o o 9 43 o o o 9 51 o + o 10 14 o o o 10 34 o o o 11 15 o o o 11 35 o o o 11 38 o o o 12 53 o o o 12 22 o o o 12 36 o o o 12 42 o o o 13 27 o o o 15 31 o o o 15 38 o o o 16 37 o o o 16 46 o o o 17 52 o o o 18 33 o o o 18 48 o o o 19 47 o o o 19 51 - o o 20 43 - - - 21 41 o o o 21 46 o o o 22 39 o o o 23 44 o o o 24 42 o o o 25 28 o o o 26 49 o o o 28 50 o o o 29 31 o o o 30 31 o - o 30 52 o o o 32 42 o o o 36 53 o o o 40 46 o o o 41 46 o o o 43 51 o + o 45 46 + o o 46 52 o o o 47 53 o o o 
Li4Ni2C4SO16 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted water-like geometry to one O(26), one O(31), and one O(9) atom. The Li(1)-O(26) bond length is 2.06 Å. The Li(1)-O(31) bond length is 1.78 Å. The Li(1)-O(9) bond length is 2.58 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(24), one O(25), and one O(30) atom. The Li(2)-O(24) bond length is 1.25 Å. The Li(2)-O(25) bond length is 2.08 Å. The Li(2)-O(30) bond length is 2.23 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one Li(4), one C(3), one C(7), one O(4), and one O(7) atom. The Li(3)-Li(4) bond length is 1.68 Å. The Li(3)-C(3) bond length is 2.55 Å. The Li(3)-C(7) bond length is 2.72 Å. The Li(3)-O(4) bond length is 2.22 Å. The Li(3)-O(7) bond length is 2.22 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one Li(3), one C(4), one O(10), one O(29), one O(6), and one O(7) atom. The Li(4)-C(4) bond length is 2.62 Å. The Li(4)-O(10) bond length is 2.60 Å. The Li(4)-O(29) bond length is 1.91 Å. The Li(4)-O(6) bond length is 2.11 Å. The Li(4)-O(7) bond length is 2.01 Å. In the fifth Li site, Li(5) is bonded in a 1-coordinate geometry to one O(11), one O(15), one O(17), one O(19), and one O(21) atom. The Li(5)-O(11) bond length is 2.32 Å. The Li(5)-O(15) bond length is 1.68 Å. The Li(5)-O(17) bond length is 2.11 Å. The Li(5)-O(19) bond length is 1.19 Å. The Li(5)-O(21) bond length is 2.01 Å. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one O(21), one O(28), and one O(5) atom. The Li(6)-O(21) bond length is 1.96 Å. The Li(6)-O(28) bond length is 1.99 Å. The Li(6)-O(5) bond length is 2.00 Å. In the seventh Li site, Li(7) is bonded in a distorted water-like geometry to one O(16) and one O(6) atom. The Li(7)-O(16) bond length is 1.79 Å. The Li(7)-O(6) bond length is 1.38 Å. In the eighth Li site, Li(8) is bonded in a 2-coordinate geometry to one C(2) and one O(5) atom. The Li(8)-C(2) bond length is 2.08 Å. The Li(8)-O(5) bond length is 2.22 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to one C(1), one O(1), one O(15), one O(18), and one O(32) atom. The Ni(1)-C(1) bond length is 1.40 Å. The Ni(1)-O(1) bond length is 0.81 Å. The Ni(1)-O(15) bond length is 1.41 Å. The Ni(1)-O(18) bond length is 1.41 Å. The Ni(1)-O(32) bond length is 0.81 Å. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one O(12), one O(22), and one O(30) atom. The Ni(2)-O(12) bond length is 0.57 Å. The Ni(2)-O(22) bond length is 1.35 Å. The Ni(2)-O(30) bond length is 2.10 Å. In the third Ni site, Ni(3) is bonded in a water-like geometry to one C(3), one O(13), and one O(28) atom. The Ni(3)-C(3) bond length is 0.80 Å. The Ni(3)-O(13) bond length is 0.87 Å. The Ni(3)-O(28) bond length is 2.10 Å. In the fourth Ni site, Ni(4) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(14), and one O(17) atom. The Ni(4)-C(4) bond length is 0.82 Å. The Ni(4)-O(14) bond length is 1.20 Å. The Ni(4)-O(17) bond length is 1.41 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one Ni(1), one O(15), and one O(21) atom. The C(1)-O(15) bond length is 1.50 Å. The C(1)-O(21) bond length is 1.51 Å. In the second C site, C(2) is bonded in a 1-coordinate geometry to one Li(8) and one O(6) atom. The C(2)-O(6) bond length is 1.37 Å. In the third C site, C(3) is bonded in a single-bond geometry to one Li(3), one Ni(3), one O(28), and one O(5) atom. The C(3)-O(28) bond length is 1.85 Å. The C(3)-O(5) bond length is 2.02 Å. In the fourth C site, C(4) is bonded in a 1-coordinate geometry to one Li(4), one Ni(4), one O(10), and one O(17) atom. The C(4)-O(10) bond length is 1.95 Å. The C(4)-O(17) bond length is 1.31 Å. In the fifth C site, C(5) is bonded in a 1-coordinate geometry to one O(16), one O(2), one O(23), and one O(25) atom. The C(5)-O(16) bond length is 1.31 Å. The C(5)-O(2) bond length is 1.72 Å. The C(5)-O(23) bond length is 1.95 Å. The C(5)-O(25) bond length is 1.88 Å. In the sixth C site, C(6) is bonded in a 1-coordinate geometry to one O(28), one O(31), and one O(5) atom. The C(6)-O(28) bond length is 2.02 Å. The C(6)-O(31) bond length is 1.02 Å. The C(6)-O(5) bond length is 1.85 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one Li(3), one O(12), one O(27), and one O(29) atom. The C(7)-O(12) bond length is 1.10 Å. The C(7)-O(27) bond length is 1.37 Å. The C(7)-O(29) bond length is 1.89 Å. In the eighth C site, C(8) is bonded in a 1-coordinate geometry to one O(18), one O(26), and one O(30) atom. The C(8)-O(18) bond length is 1.50 Å. The C(8)-O(26) bond length is 1.00 Å. The C(8)-O(30) bond length is 1.96 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one O(14), one O(18), and one O(22) atom. The S(1)-O(14) bond length is 2.05 Å. The S(1)-O(18) bond length is 1.84 Å. The S(1)-O(22) bond length is 1.47 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one O(15), one O(20), and one O(25) atom. The S(2)-O(15) bond length is 1.75 Å. The S(2)-O(20) bond length is 0.87 Å. The S(2)-O(25) bond length is 2.04 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ni(1) and one O(18) atom. The O(1)-O(18) bond length is 1.11 Å. In the second O site, O(2) is bonded in an L-shaped geometry to one C(5) and one O(23) atom. The O(2)-O(23) bond length is 0.98 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one O(21) atom. The O(3)-O(21) bond length is 1.11 Å. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(3) and one O(7) atom. The O(4)-O(7) bond length is 0.69 Å. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(6), one Li(8), one C(3), one C(6), and one O(28) atom. The O(5)-O(28) bond length is 1.17 Å. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Li(7), and one C(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(3), one Li(4), one O(29), and one O(4) atom. The O(7)-O(29) bond length is 1.47 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one O(10) atom. The O(8)-O(10) bond length is 1.65 Å. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one O(10), and one O(31) atom. The O(9)-O(10) bond length is 1.73 Å. The O(9)-O(31) bond length is 1.78 Å. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(4), one C(4), one O(8), and one O(9) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Li(5) and one O(21) atom. The O(11)-O(21) bond length is 1.28 Å. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(7) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Ni(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Ni(4) and one S(1) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(5), one Ni(1), one C(1), one S(2), and one O(32) atom. The O(15)-O(32) bond length is 1.11 Å. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Li(7) and one C(5) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(5), one Ni(4), and one C(4) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ni(1), one C(8), one S(1), and one O(1) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Li(5) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one S(2) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal bipyramidal geometry to one Li(5), one Li(6), one C(1), one O(11), and one O(3) atom. In the twenty-second O site, O(22) is bonded in a distorted linear geometry to one Ni(2), one S(1), and one O(30) atom. The O(22)-O(30) bond length is 1.80 Å. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one C(5), one O(2), and one O(24) atom. The O(23)-O(24) bond length is 1.73 Å. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one Li(2) and one O(23) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Li(2), one C(5), and one S(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted single-bond geometry to one Li(1) and one C(8) atom. In the twenty-seventh O site, O(27) is bonded in a single-bond geometry to one C(7) atom. In the twenty-eighth O site, O(28) is bonded in a 5-coordinate geometry to one Li(6), one Ni(3), one C(3), one C(6), and one O(5) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Li(4), one C(7), and one O(7) atom. In the thirtieth O site, O(30) is bonded in a 4-coordinate geometry to one Li(2), one Ni(2), one C(8), and one O(22) atom. In the thirty-first O site, O(31) is bonded in a 2-coordinate geometry to one Li(1), one C(6), and one O(9) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one Ni(1) and one O(15) atom.