data_Li4Mn2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68
_cell_length_b   9.49
_cell_length_c   9.37
_cell_angle_alpha   61.78
_cell_angle_beta   59.76
_cell_angle_gamma   58.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2C4SO16
_chemical_formula_sum   'Li8 Mn4 C8 S2 O32'
_cell_volume   607.85
_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  0.89  0.38  0.47  1.0
  Li  Li1  1  0.48  0.82  0.94  1.0
  Li  Li2  1  0.65  0.76  0.94  1.0
  Li  Li3  1  0.24  0.69  0.47  1.0
  Li  Li4  1  0.48  0.69  0.94  1.0
  Li  Li5  1  0.59  0.38  0.47  1.0
  Li  Li6  1  0.24  0.07  0.47  1.0
  Li  Li7  1  0.32  0.76  0.94  1.0
  Mn  Mn8  1  0.11  0.45  0.67  1.0
  Mn  Mn9  1  0.86  0.45  0.2  1.0
  Mn  Mn10  1  0.11  0.07  0.2  1.0
  Mn  Mn11  1  0.86  0.07  0.67  1.0
  C  C12  1  0.46  0.49  0.21  1.0
  C  C13  1  1.0  0.49  0.59  1.0
  C  C14  1  0.46  0.79  0.59  1.0
  C  C15  1  1.0  0.79  0.21  1.0
  C  C16  1  0.21  0.11  0.13  1.0
  C  C17  1  0.75  0.11  0.74  1.0
  C  C18  1  0.21  0.41  0.74  1.0
  C  C19  1  0.75  0.41  0.13  1.0
  S  S20  1  0.0  0.0  0.0  1.0
  S  S21  1  0.24  0.38  0.47  1.0
  O  O22  1  0.56  0.59  0.03  1.0
  O  O23  1  0.56  0.69  0.78  1.0
  O  O24  1  0.41  0.63  0.33  1.0
  O  O25  1  0.59  0.89  0.12  1.0
  O  O26  1  0.05  0.63  0.48  1.0
  O  O27  1  0.89  0.89  0.81  1.0
  O  O28  1  0.59  0.87  0.81  1.0
  O  O29  1  0.2  0.62  0.77  1.0
  O  O30  1  0.44  1.0  0.57  1.0
  O  O31  1  0.41  0.65  0.48  1.0
  O  O32  1  0.89  0.87  0.12  1.0
  O  O33  1  0.05  0.65  0.33  1.0
  O  O34  1  0.89  0.59  0.78  1.0
  O  O35  1  0.89  0.69  0.03  1.0
  O  O36  1  0.2  0.9  0.1  1.0
  O  O37  1  0.44  0.28  0.24  1.0
  O  O38  1  0.77  0.62  0.1  1.0
  O  O39  1  0.01  1.0  0.24  1.0
  O  O40  1  0.32  0.21  0.31  1.0
  O  O41  1  0.32  0.31  0.56  1.0
  O  O42  1  0.16  0.25  0.01  1.0
  O  O43  1  0.35  0.27  0.28  1.0
  O  O44  1  0.8  0.25  0.86  1.0
  O  O45  1  0.77  0.9  0.77  1.0
  O  O46  1  0.01  0.28  0.57  1.0
  O  O47  1  0.13  0.27  0.66  1.0
  O  O48  1  0.35  0.49  0.66  1.0
  O  O49  1  0.16  0.27  0.86  1.0
  O  O50  1  0.13  0.49  0.28  1.0
  O  O51  1  0.8  0.27  0.01  1.0
  O  O52  1  0.65  0.21  0.56  1.0
  O  O53  1  0.65  0.31  0.31  1.0

data_Li4Mn2C4SO16
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.37
_cell_length_b   9.37
_cell_length_c   9.49
_cell_angle_alpha   118.22
_cell_angle_beta   118.22
_cell_angle_gamma   92.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2C4SO16
_chemical_formula_sum   'Li8 Mn4 C8 S2 O32'
_cell_volume   607.85
_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  0.07  0.78  0.31  1.0
  Li  Li1  1  0.38  0.44  0.97  1.0
  Li  Li2  1  0.38  0.74  0.27  1.0
  Li  Li3  1  0.69  0.4  0.93  1.0
  Li  Li4  1  0.69  0.11  0.18  1.0
  Li  Li5  1  0.76  0.01  0.08  1.0
  Li  Li6  1  0.76  0.35  0.41  1.0
  Li  Li7  1  0.82  0.24  0.31  1.0
  Mn  Mn8  1  0.07  0.38  0.17  1.0
  Mn  Mn9  1  0.07  0.6  0.93  1.0
  Mn  Mn10  1  0.45  0.22  0.55  1.0
  Mn  Mn11  1  0.45  0.51  0.31  1.0
  C  C12  1  0.11  0.45  0.32  1.0
  C  C13  1  0.11  0.61  0.86  1.0
  C  C14  1  0.41  0.29  0.16  1.0
  C  C15  1  0.41  0.37  0.62  1.0
  C  C16  1  0.49  0.08  0.48  1.0
  C  C17  1  0.49  0.16  0.94  1.0
  C  C18  1  0.79  0.84  0.25  1.0
  C  C19  1  0.79  1.0  0.78  1.0
  S  S20  1  0.0  0.0  0.0  1.0
  S  S21  1  0.38  0.09  0.62  1.0
  O  O22  1  0.21  0.42  0.86  1.0
  O  O23  1  0.21  0.84  0.53  1.0
  O  O24  1  0.25  0.43  0.41  1.0
  O  O25  1  0.25  0.91  0.05  1.0
  O  O26  1  0.27  0.06  0.4  1.0
  O  O27  1  0.27  0.89  0.62  1.0
  O  O28  1  0.27  0.09  0.07  1.0
  O  O29  1  0.27  0.29  0.43  1.0
  O  O30  1  0.28  0.85  0.29  1.0
  O  O31  1  0.28  0.96  0.72  1.0
  O  O32  1  0.31  0.19  0.63  1.0
  O  O33  1  0.31  0.26  0.96  1.0
  O  O34  1  0.49  0.5  0.84  1.0
  O  O35  1  0.49  0.91  0.63  1.0
  O  O36  1  0.59  0.18  0.15  1.0
  O  O37  1  0.59  0.25  0.48  1.0
  O  O38  1  0.62  0.49  0.39  1.0
  O  O39  1  0.62  0.59  0.82  1.0
  O  O40  1  0.63  0.15  0.67  1.0
  O  O41  1  0.63  0.36  0.03  1.0
  O  O42  1  0.65  0.02  0.69  1.0
  O  O43  1  0.65  0.54  0.05  1.0
  O  O44  1  0.69  0.03  0.25  1.0
  O  O45  1  0.69  0.61  0.58  1.0
  O  O46  1  0.87  0.27  0.46  1.0
  O  O47  1  0.87  0.89  0.76  1.0
  O  O48  1  0.89  0.59  0.78  1.0
  O  O49  1  0.89  0.6  0.48  1.0
  O  O50  1  0.9  0.2  0.1  1.0
  O  O51  1  0.9  0.44  0.67  1.0
  O  O52  1  1.0  0.01  0.44  1.0
  O  O53  1  1.0  0.25  0.01  1.0

Li Li Li Li Li Li Li Li Mn Mn Mn Mn 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 Mn Mn Mn Mn 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 46 + o o 1 4 o o o 1 2 o o o 1 28 o o o 1 25 o o + 2 28 o o o 2 25 o o + 2 34 o o o 3 24 o o o 3 31 o o o 4 7 o o o 4 23 o o o 4 22 o o + 5 52 o o o 5 53 o o o 6 40 o o o 7 36 o o + 8 13 - o o 8 18 o o o 8 34 - o o 8 47 o o o 9 19 o o o 9 38 o o o 10 39 o - o 10 16 o o o 10 36 o - o 11 17 o o o 11 27 o - o 12 37 o o o 12 53 o o o 12 22 o o o 12 24 o o o 13 26 + o o 13 34 o o o 13 47 + o o 14 23 o o o 14 30 o o o 15 33 + o o 15 32 o o o 16 42 o o o 16 36 o - o 18 49 o o o 18 48 o o o 19 51 o o o 19 53 o o o 19 22 o o o 19 38 o o o 20 32 - - o 20 36 o - o 21 41 o o o 21 47 o o o 24 31 o o o 25 38 o o o 25 35 o o o 25 32 o o o 25 45 o o - 26 33 o o o 27 45 o o o 28 45 o o o 29 48 o o o 31 48 o o o 33 50 o o o 35 38 o o o 36 39 o o o 37 43 o o o 40 43 o o o 41 47 o o o 42 49 o o - 44 51 o o + 46 47 o o o 
Li4Mn2C4SO16 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(25) and one O(29) atom. The Li(1)-O(25) bond length is 1.46 Å. The Li(1)-O(29) bond length is 2.53 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(15) and one O(7) atom. The Li(2)-O(15) bond length is 2.27 Å. The Li(2)-O(7) bond length is 1.20 Å. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one O(13), one O(17), one O(24), one O(4), and one O(7) atom. The Li(3)-O(13) bond length is 2.25 Å. The Li(3)-O(17) bond length is 1.91 Å. The Li(3)-O(24) bond length is 1.81 Å. The Li(3)-O(4) bond length is 2.29 Å. The Li(3)-O(7) bond length is 1.30 Å. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one O(10), one O(27), one O(3), one O(5), and one O(8) atom. The Li(4)-O(10) bond length is 1.50 Å. The Li(4)-O(27) bond length is 2.09 Å. The Li(4)-O(3) bond length is 1.50 Å. The Li(4)-O(5) bond length is 2.17 Å. The Li(4)-O(8) bond length is 2.46 Å. In the fifth Li site, Li(5) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The Li(5)-O(1) bond length is 1.19 Å. The Li(5)-O(2) bond length is 1.31 Å. In the sixth Li site, Li(6) is bonded in a distorted L-shaped geometry to one O(27), one O(3), one O(31), and one O(32) atom. The Li(6)-O(27) bond length is 2.18 Å. The Li(6)-O(3) bond length is 2.35 Å. The Li(6)-O(31) bond length is 1.38 Å. The Li(6)-O(32) bond length is 1.65 Å. In the seventh Li site, Li(7) is bonded in a 1-coordinate geometry to one C(3), one O(19), and one O(9) atom. The Li(7)-C(3) bond length is 2.57 Å. The Li(7)-O(19) bond length is 1.59 Å. The Li(7)-O(9) bond length is 2.22 Å. In the eighth Li site, Li(8) is bonded in a 1-coordinate geometry to one O(15) atom. The Li(8)-O(15) bond length is 2.01 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to one C(2), one C(7), one S(2), one O(13), one O(20), one O(26), one O(28), and one O(5) atom. The Mn(1)-C(2) bond length is 1.36 Å. The Mn(1)-C(7) bond length is 1.36 Å. The Mn(1)-S(2) bond length is 1.87 Å. The Mn(1)-O(13) bond length is 1.84 Å. The Mn(1)-O(20) bond length is 1.84 Å. The Mn(1)-O(26) bond length is 1.65 Å. The Mn(1)-O(28) bond length is 1.87 Å. The Mn(1)-O(5) bond length is 1.87 Å. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one C(8), one O(14), and one O(17) atom. The Mn(2)-C(8) bond length is 1.78 Å. The Mn(2)-O(14) bond length is 2.13 Å. The Mn(2)-O(17) bond length is 1.50 Å. In the third Mn site, Mn(3) is bonded in a distorted bent 150 degrees geometry to one C(5), one O(15), and one O(18) atom. The Mn(3)-C(5) bond length is 1.08 Å. The Mn(3)-O(15) bond length is 1.84 Å. The Mn(3)-O(18) bond length is 1.25 Å. In the fourth Mn site, Mn(4) is bonded in a distorted single-bond geometry to one C(6), one O(23), one O(24), and one O(6) atom. The Mn(4)-C(6) bond length is 0.92 Å. The Mn(4)-O(23) bond length is 2.67 Å. The Mn(4)-O(24) bond length is 1.90 Å. The Mn(4)-O(6) bond length is 1.59 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one O(1), one O(16), one O(3), and one O(32) atom. The C(1)-O(1) bond length is 1.62 Å. The C(1)-O(16) bond length is 1.94 Å. The C(1)-O(3) bond length is 1.81 Å. The C(1)-O(32) bond length is 2.01 Å. In the second C site, C(2) is bonded in a 2-coordinate geometry to one Mn(1), one O(13), one O(26), and one O(5) atom. The C(2)-O(13) bond length is 1.91 Å. The C(2)-O(26) bond length is 1.79 Å. The C(2)-O(5) bond length is 1.40 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one Li(7), one O(2), and one O(9) atom. The C(3)-O(2) bond length is 2.02 Å. The C(3)-O(9) bond length is 1.82 Å. In the fourth C site, C(4) is bonded in a bent 150 degrees geometry to one O(11) and one O(12) atom. The C(4)-O(11) bond length is 1.30 Å. The C(4)-O(12) bond length is 1.28 Å. In the fifth C site, C(5) is bonded in a water-like geometry to one Mn(3) and one O(21) atom. The C(5)-O(21) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one Mn(4) and one O(24) atom. The C(6)-O(24) bond length is 1.82 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one Mn(1), one O(27), one O(28), and one O(8) atom. The C(7)-O(27) bond length is 1.55 Å. The C(7)-O(28) bond length is 1.40 Å. The C(7)-O(8) bond length is 2.04 Å. In the eighth C site, C(8) is bonded in a 5-coordinate geometry to one Mn(2), one O(1), one O(17), one O(30), and one O(32) atom. The C(8)-O(1) bond length is 2.01 Å. The C(8)-O(17) bond length is 1.94 Å. The C(8)-O(30) bond length is 1.81 Å. The C(8)-O(32) bond length is 1.62 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to one O(11), one O(15), one O(23), and one O(30) atom. The S(1)-O(11) bond length is 1.64 Å. The S(1)-O(15) bond length is 2.15 Å. The S(1)-O(23) bond length is 2.41 Å. The S(1)-O(30) bond length is 2.26 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Mn(1), one O(20), one O(22), one O(26), one O(29), and one O(5) atom. The S(2)-O(20) bond length is 1.19 Å. The S(2)-O(22) bond length is 2.04 Å. The S(2)-O(26) bond length is 1.70 Å. The S(2)-O(29) bond length is 2.07 Å. The S(2)-O(5) bond length is 2.13 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(5), one C(1), and one C(8) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Li(5) and one C(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one C(1), and one O(10) atom. The O(3)-O(10) bond length is 1.56 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Li(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(4), one Mn(1), one C(2), one S(2), and one O(12) atom. The O(5)-O(12) bond length is 1.38 Å. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Mn(4) and one O(24) atom. The O(6)-O(24) bond length is 1.37 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), and one O(24) atom. The O(7)-O(24) bond length is 1.68 Å. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one C(7), and one O(27) atom. The O(8)-O(27) bond length is 1.58 Å. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Li(7) and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Li(4), one O(27), and one O(3) atom. The O(10)-O(27) bond length is 1.68 Å. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one C(4) and one S(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one C(4), one O(29), and one O(5) atom. The O(12)-O(29) bond length is 1.42 Å. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Mn(2) and one O(17) atom. The O(14)-O(17) bond length is 1.37 Å. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(2), one Li(8), one Mn(3), one S(1), and one O(18) atom. The O(15)-O(18) bond length is 1.71 Å. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one C(1) and one O(22) atom. The O(16)-O(22) bond length is 0.84 Å. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(3), one Mn(2), one C(8), and one O(14) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Mn(3) and one O(15) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Li(7) and one O(22) atom. The O(19)-O(22) bond length is 0.62 Å. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Mn(1) and one S(2) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one C(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one S(2), one O(16), and one O(19) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Mn(4), one S(1), and one O(30) atom. The O(23)-O(30) bond length is 1.56 Å. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Li(3), one Mn(4), one C(6), one O(6), and one O(7) atom. In the twenty-fifth O site, O(25) is bonded in a distorted single-bond geometry to one Li(1) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Mn(1), one C(2), and one S(2) atom. In the twenty-seventh O site, O(27) is bonded in a 5-coordinate geometry to one Li(4), one Li(6), one C(7), one O(10), and one O(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted single-bond geometry to one Mn(1) and one C(7) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Li(1), one S(2), and one O(12) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one C(8), one S(1), and one O(23) atom. In the thirty-first O site, O(31) is bonded in a single-bond geometry to one Li(6) atom. In the thirty-second O site, O(32) is bonded in a 3-coordinate geometry to one Li(6), one C(1), and one C(8) atom.