#MD System 2.0 @Title Kainite_XRD_1.cif_P1 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 19 {} {0.695667031762 2e-16 0.425194705724} K1 1 1 19 {} {0.304332968238 -2e-16 0.574805294276} K2 2 1 19 {} {0.187353750891 -9e-16 0.91345606113} K3 3 1 19 {} {0.812646249109 9e-16 0.0865439388701} K4 4 1 19 {} {0.884547639168 0.619146547926 0.847999393484} K5 5 1 19 {} {0.496305812906 0.619146547926 0.152000606516} K6 6 1 19 {} {0.115452360832 0.380853452074 0.152000606516} K7 7 1 19 {} {0.503694187094 0.380853452074 0.847999393484} K8 8 1 12 {} {0.5 0 0.5} Mg1 9 1 12 {} {0 0 0} Mg2 10 1 12 {} {0 0.5 0.5} Mg3 11 1 12 {} {0.5 0.5 0.5} Mg4 12 1 12 {} {0.749020709652 0.501960987973 0.249439086738} Mg5 13 1 12 {} {0.749018302375 0.501960987973 0.750560913262} Mg6 14 1 12 {} {0.250979290348 0.498039012027 0.750560913262} Mg7 15 1 12 {} {0.250981697625 0.498039012027 0.249439086738} Mg8 16 1 16 {} {0.76683217241 0.663279307204 0.51659891078} S1 17 1 16 {} {0.569888520386 0.663279307204 0.48340108922} S2 18 1 16 {} {0.23316782759 0.336720692796 0.48340108922} S3 19 1 16 {} {0.430111479614 0.336720692796 0.51659891078} S4 20 1 16 {} {0.731629112061 0.338049685427 0.98433181705} S5 21 1 16 {} {0.930321202511 0.338049685427 0.0156681829504} S6 22 1 16 {} {0.268370887939 0.661950314573 0.0156681829504} S7 23 1 16 {} {0.0696787974887 0.661950314573 0.98433181705} S8 24 1 17 {} {0.210988784167 -1e-16 0.262078024635} Cl1 25 1 17 {} {0.789011215833 1e-16 0.737921975365} Cl2 26 1 17 {} {0.127663157916 -2.2e-15 0.577567141057} Cl3 27 1 17 {} {0.872336842084 2.2e-15 0.422432858943} Cl4 28 1 17 {} {0.794023992322 0.781084240359 0.14051085185} Cl5 29 1 17 {} {0.424891767319 0.781084240359 0.85948914815} Cl6 30 1 17 {} {0.205976007678 0.218915759641 0.85948914815} Cl7 31 1 17 {} {0.575108232681 0.218915759641 0.14051085185} Cl8 32 1 8 {} {0.832889081151 0.475831793864 0.921226517991} O1 33 1 8 {} {0.691279114985 0.475831793864 0.0787734820095} O2 34 1 8 {} {0.167110918849 0.524168206136 0.0787734820095} O3 35 1 8 {} {0.308720885015 0.524168206136 0.921226517991} O4 36 1 8 {} {0.812495456304 0.52424664479 0.420746517976} O5 37 1 8 {} {0.663257908906 0.52424664479 0.579253482024} O6 38 1 8 {} {0.187504543696 0.47575335521 0.579253482024} O7 39 1 8 {} {0.336742091094 0.47575335521 0.420746517976} O8 40 1 8 {} {0.755700255663 0.639146675565 0.660231784564} O9 41 1 8 {} {0.605153068772 0.639146675565 0.339768215436} O10 42 1 8 {} {0.244299744337 0.360853324435 0.339768215436} O11 43 1 8 {} {0.394846931228 0.360853324435 0.660231784564} O12 44 1 8 {} {0.658739293273 0.827247615379 0.452916424205} O13 45 1 8 {} {0.514013091348 0.827247615379 0.547083575795} O14 46 1 8 {} {0.341260706727 0.172752384621 0.547083575795} O15 47 1 8 {} {0.485986908652 0.172752384621 0.452916424205} O16 48 1 8 {} {0.984329999721 0.171811876332 0.963565392994} O17 49 1 8 {} {0.843858133948 0.171811876332 0.0364346070061} O18 50 1 8 {} {0.0156700002793 0.828188123668 0.0364346070061} O19 51 1 8 {} {0.156141866052 0.828188123668 0.963565392994} O20 52 1 8 {} {0.895084470323 0.368880033703 0.163289690754} O21 53 1 8 {} {0.736035485973 0.368880033703 0.836710309246} O22 54 1 8 {} {0.104915529677 0.631119966297 0.836710309246} O23 55 1 8 {} {0.263964514027 0.631119966297 0.163289690754} O24 56 1 8 {} {0.83708544896 0.675780877636 0.530510723673} O25 57 1 8 {} {0.487133673404 0.675780877636 0.469489276327} O26 58 1 8 {} {0.16291455104 0.324219122364 0.469489276327} O27 59 1 8 {} {0.512866326596 0.324219122364 0.530510723673} O28 60 1 8 {} {0.00877669186626 0.331326082069 0.0154146933418} O29 61 1 8 {} {0.659897236065 0.331326082069 0.984585306658} O30 62 1 8 {} {0.991223308134 0.668673917931 0.984585306658} O31 63 1 8 {} {0.340102763935 0.668673917931 0.0154146933418} O32 64 1 8 {} {0.0537270298894 3e-15 0.251348135422} O33 65 1 8 {} {0.946272970111 -3e-15 0.748651864578} O34 66 1 8 {} {0.534686965441 -7e-16 0.712092508316} O35 67 1 8 {} {0.465313034559 7e-16 0.287907491684} O36 68 1 8 {} {0.0345681412122 0.344548220264 0.647350832355} O37 69 1 8 {} {0.620883638524 0.344548220264 0.352649167645} O38 70 1 8 {} {0.965431858788 0.655451779736 0.352649167645} O39 71 1 8 {} {0.379116361476 0.655451779736 0.647350832355} O40 72 1 8 {} {0.668084053623 0.729641785833 0.168994057456} O41 73 1 8 {} {0.602274160544 0.729641785833 0.831005942544} O42 74 1 8 {} {0.331915946377 0.270358214167 0.831005942544} O43 75 1 8 {} {0.397725839456 0.270358214167 0.168994057456} O44 76 1 8 {} {0.883451855227 0.273563553902 0.663936107785} O45 77 1 8 {} {0.842984600871 0.273563553902 0.336063892215} O46 78 1 8 {} {0.116548144773 0.726436446098 0.336063892215} O47 79 1 8 {} {0.157015399129 0.726436446098 0.663936107785} O48 80 1 8 {} {0.0113486464895 0.372293693128 0.336821307375} O49 81 1 8 {} {0.616357660383 0.372293693128 0.663178692625} O50 82 1 8 {} {0.988651353511 0.627706306872 0.663178692625} O51 83 1 8 {} {0.383642339617 0.627706306872 0.336821307375} O52 84 1 8 {} {0.654126713973 2.2e-15 0.854123363679} O53 85 1 8 {} {0.345873286027 -2.2e-15 0.145876636321} O54 86 1 1 {} {0.101613560472 2.1e-15 0.223871450019} H1 87 1 1 {} {0.898386439528 -2.1e-15 0.776128549981} H2 88 1 1 {} {0.0637591534106 3.6e-15 0.357449144748} H3 89 1 1 {} {0.936240846589 -3.6e-15 0.642550855252} H4 90 1 1 {} {0.583355885169 -4e-16 0.758243863139} H5 91 1 1 {} {0.416644114831 4e-16 0.241756136861} H6 92 1 1 {} {0.507650123068 -1e-15 0.793789802541} H7 93 1 1 {} {0.492349876932 1e-15 0.206210197459} H8 94 1 1 {} {0.0922564503057 0.299764230896 0.724155091982} H9 95 1 1 {} {0.607979318798 0.299764230896 0.275844908018} H10 96 1 1 {} {0.907743549694 0.700235769104 0.275844908018} H11 97 1 1 {} {0.392020681202 0.700235769104 0.724155091982} H12 98 1 1 {} {0.053449341438 0.248288388431 0.613823263807} H13 99 1 1 {} {0.698262270131 0.248288388431 0.386176736193} H14 100 1 1 {} {0.946550658562 0.751711611569 0.386176736193} H15 101 1 1 {} {0.301737729869 0.751711611569 0.613823263807} H16 102 1 1 {} {0.714984245625 0.722029255468 0.122676073378} H17 103 1 1 {} {0.562986488907 0.722029255468 0.877323926622} H18 104 1 1 {} {0.285015754375 0.277970744532 0.877323926622} H19 105 1 1 {} {0.437013511093 0.277970744532 0.122676073378} H20 106 1 1 {} {0.654374844085 0.786540315358 0.260950072649} H21 107 1 1 {} {0.559084840557 0.786540315358 0.739049927351} H22 108 1 1 {} {0.345625155915 0.213459684642 0.739049927351} H23 109 1 1 {} {0.440915159443 0.213459684642 0.260950072649} H24 110 1 1 {} {0.947745489337 0.220671631662 0.619729915158} H25 111 1 1 {} {0.831582899001 0.220671631662 0.380270084842} H26 112 1 1 {} {0.0522545106633 0.779328368338 0.380270084842} H27 113 1 1 {} {0.168417100999 0.779328368338 0.619729915158} H28 114 1 1 {} {0.906659318524 0.183884943409 0.716184794096} H29 115 1 1 {} {0.909455728067 0.183884943409 0.283815205904} H30 116 1 1 {} {0.093340681476 0.816115056591 0.283815205904} H31 117 1 1 {} {0.0905442719328 0.816115056591 0.716184794096} H32 118 1 1 {} {0.0784909968759 0.249294127742 0.325617561796} H33 119 1 1 {} {0.672214875382 0.249294127742 0.674382438204} H34 120 1 1 {} {0.921509003124 0.750705872258 0.674382438204} H35 121 1 1 {} {0.327785124618 0.750705872258 0.325617561796} H36 122 1 1 {} {0.95324086374 0.3958501418 0.287036199625} H37 123 1 1 {} {0.65090899446 0.3958501418 0.712963800375} H38 124 1 1 {} {0.0467591362603 0.6041498582 0.712963800375} H39 125 1 1 {} {0.34909100554 0.6041498582 0.287036199625} H40 126 1 1 {} {0.701144756844 1.8e-15 0.822579393052} H41 127 1 1 {} {0.298855243156 -1.8e-15 0.177420606948} H42 128 1 1 {} {0.658347865655 2.6e-15 0.95970547033} H43 129 1 1 {} {0.341652134345 -2.6e-15 0.0402945296699} H44 130 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {19.5316868593 12.5831375303 9.3632353772 94.5354238789 95.8478700085 39.0946226594} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.5310376 3.127e-13 -0.159253998} {9.765518798 7.93496391 -0.07962699402} {-0.8780177046 -2.0403e-11 9.321977346}} {{0.0512399089628 0 0.000875367967182} {-0.0630122588575 0.126024517735 0} {0.00482618071041 0 0.107355827141}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 3 0 0 0 25 0 0 0 28 0 0 0 31 0 0 0 44 0 0 0 47 0 0 0 56 0 0 0 59 0 0 0 2 1 0 0 24 1 0 0 29 1 0 0 30 1 0 0 45 1 0 0 46 1 0 0 57 1 0 0 58 1 0 0 5 2 0 0 6 2 0 0 24 2 0 0 26 2 0 0 29 2 0 0 30 2 0 0 48 2 0 0 51 2 0 0 60 2 0 0 63 2 0 0 4 3 0 0 7 3 0 0 25 3 0 0 27 3 0 0 28 3 0 0 31 3 0 0 49 3 0 0 50 3 0 0 61 3 0 0 62 3 0 0 6 4 0 0 10 4 0 0 28 4 0 0 32 4 0 0 40 4 0 0 56 4 0 0 60 4 0 0 62 4 0 0 68 4 0 0 82 4 0 0 7 5 0 0 11 5 0 0 29 5 0 0 33 5 0 0 41 5 0 0 57 5 0 0 61 5 0 0 63 5 0 0 69 5 0 0 83 5 0 0 10 6 0 0 30 6 0 0 34 6 0 0 42 6 0 0 58 6 0 0 60 6 0 0 62 6 0 0 70 6 0 0 80 6 0 0 11 7 0 0 31 7 0 0 35 7 0 0 43 7 0 0 59 7 0 0 61 7 0 0 63 7 0 0 71 7 0 0 81 7 0 0 44 8 0 0 45 8 0 0 46 8 0 0 47 8 0 0 66 8 0 0 67 8 0 0 48 9 0 0 49 9 0 0 50 9 0 0 51 9 0 0 56 10 0 0 58 10 0 0 68 10 0 0 70 10 0 0 80 10 0 0 82 10 0 0 57 11 0 0 59 11 0 0 69 11 0 0 71 11 0 0 81 11 0 0 83 11 0 0 33 12 0 0 36 12 0 0 41 12 0 0 52 12 0 0 72 12 0 0 77 12 0 0 32 13 0 0 37 13 0 0 40 13 0 0 53 13 0 0 73 13 0 0 76 13 0 0 35 14 0 0 38 14 0 0 43 14 0 0 54 14 0 0 74 14 0 0 79 14 0 0 34 15 0 0 39 15 0 0 42 15 0 0 55 15 0 0 75 15 0 0 78 15 0 0 36 16 0 0 40 16 0 0 44 16 0 0 56 16 0 0 37 17 0 0 41 17 0 0 45 17 0 0 57 17 0 0 38 18 0 0 42 18 0 0 46 18 0 0 58 18 0 0 39 19 0 0 43 19 0 0 47 19 0 0 59 19 0 0 33 20 0 0 49 20 0 0 53 20 0 0 61 20 0 0 32 21 0 0 48 21 0 0 52 21 0 0 60 21 0 0 35 22 0 0 51 22 0 0 55 22 0 0 63 22 0 0 34 23 0 0 50 23 0 0 54 23 0 0 62 23 0 0 86 64 0 0 88 64 0 0 87 65 0 0 89 65 0 0 90 66 0 0 92 66 0 0 91 67 0 0 93 67 0 0 94 68 0 0 98 68 0 0 95 69 0 0 99 69 0 0 96 70 0 0 100 70 0 0 97 71 0 0 101 71 0 0 102 72 0 0 106 72 0 0 103 73 0 0 107 73 0 0 104 74 0 0 108 74 0 0 105 75 0 0 109 75 0 0 110 76 0 0 114 76 0 0 111 77 0 0 115 77 0 0 112 78 0 0 116 78 0 0 113 79 0 0 117 79 0 0 118 80 0 0 122 80 0 0 119 81 0 0 123 81 0 0 120 82 0 0 124 82 0 0 121 83 0 0 125 83 0 0 126 84 0 0 128 84 0 0 127 85 0 0 129 85 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 3 0 {0 0 0} 0 1 25 0 {0 0 0} 0 2 28 0 {0 1 0} 0 3 31 0 {0 0 0} 0 4 44 0 {0 1 0} 0 5 47 0 {0 0 0} 0 6 56 0 {0 1 0} 0 7 59 0 {0 0 0} 0 8 2 1 {0 0 0} 0 9 24 1 {0 0 0} 0 10 29 1 {0 0 0} 0 11 1 30 {0 1 0} 0 12 45 1 {0 0 0} 0 13 1 46 {0 1 0} 0 14 57 1 {0 0 0} 0 15 1 58 {0 1 0} 0 16 2 5 {0 0 1} 0 17 2 6 {0 1 1} 0 18 2 24 {0 0 1} 0 19 26 2 {0 0 0} 0 20 29 2 {0 0 0} 0 21 2 30 {0 1 0} 0 22 48 2 {1 -1 0} 0 23 51 2 {0 0 0} 0 24 2 60 {0 1 1} 0 25 2 63 {0 0 1} 0 26 4 3 {0 1 1} 0 27 7 3 {0 0 1} 0 28 25 3 {0 0 1} 0 29 27 3 {0 0 0} 0 30 28 3 {0 1 0} 0 31 31 3 {0 0 0} 0 32 49 3 {0 0 0} 0 33 3 50 {1 -1 0} 0 34 61 3 {0 0 1} 0 35 62 3 {0 1 1} 0 36 4 6 {1 0 1} 0 37 4 10 {1 0 0} 0 38 4 28 {0 0 1} 0 39 32 4 {0 0 0} 0 40 40 4 {0 0 0} 0 41 56 4 {0 0 0} 0 42 4 60 {1 0 1} 0 43 62 4 {0 0 0} 0 44 4 68 {1 0 0} 0 45 82 4 {0 0 0} 0 46 7 5 {0 0 1} 0 47 11 5 {0 0 0} 0 48 29 5 {0 0 1} 0 49 33 5 {0 0 0} 0 50 41 5 {0 0 0} 0 51 57 5 {0 0 0} 0 52 61 5 {0 0 1} 0 53 63 5 {0 0 0} 0 54 69 5 {0 0 0} 0 55 83 5 {0 0 0} 0 56 10 6 {0 0 0} 0 57 30 6 {0 0 1} 0 58 34 6 {0 0 0} 0 59 42 6 {0 0 0} 0 60 58 6 {0 0 0} 0 61 60 6 {0 0 0} 0 62 62 6 {1 0 1} 0 63 70 6 {1 0 0} 0 64 80 6 {0 0 0} 0 65 11 7 {0 0 0} 0 66 7 31 {0 0 1} 0 67 35 7 {0 0 0} 0 68 43 7 {0 0 0} 0 69 59 7 {0 0 0} 0 70 61 7 {0 0 0} 0 71 7 63 {0 0 1} 0 72 71 7 {0 0 0} 0 73 81 7 {0 0 0} 0 74 44 8 {0 1 0} 0 75 45 8 {0 1 0} 0 76 46 8 {0 0 0} 0 77 47 8 {0 0 0} 0 78 66 8 {0 1 0} 0 79 67 8 {0 0 0} 0 80 48 9 {1 0 1} 0 81 49 9 {1 0 0} 0 82 50 9 {0 1 0} 0 83 51 9 {0 1 1} 0 84 56 10 {1 0 0} 0 85 58 10 {0 0 0} 0 86 68 10 {0 0 0} 0 87 70 10 {1 0 0} 0 88 80 10 {0 0 0} 0 89 82 10 {1 0 0} 0 90 57 11 {0 0 0} 0 91 59 11 {0 0 0} 0 92 69 11 {0 0 0} 0 93 71 11 {0 0 0} 0 94 81 11 {0 0 0} 0 95 83 11 {0 0 0} 0 96 33 12 {0 0 0} 0 97 36 12 {0 0 0} 0 98 41 12 {0 0 0} 0 99 52 12 {0 0 0} 0 100 72 12 {0 0 0} 0 101 77 12 {0 0 0} 0 102 32 13 {0 0 0} 0 103 37 13 {0 0 0} 0 104 40 13 {0 0 0} 0 105 53 13 {0 0 0} 0 106 73 13 {0 0 0} 0 107 76 13 {0 0 0} 0 108 35 14 {0 0 0} 0 109 38 14 {0 0 0} 0 110 43 14 {0 0 0} 0 111 54 14 {0 0 0} 0 112 74 14 {0 0 0} 0 113 79 14 {0 0 0} 0 114 34 15 {0 0 0} 0 115 39 15 {0 0 0} 0 116 42 15 {0 0 0} 0 117 55 15 {0 0 0} 0 118 75 15 {0 0 0} 0 119 78 15 {0 0 0} 0 120 36 16 {0 0 0} 0 121 40 16 {0 0 0} 0 122 44 16 {0 0 0} 0 123 56 16 {0 0 0} 0 124 37 17 {0 0 0} 0 125 41 17 {0 0 0} 0 126 45 17 {0 0 0} 0 127 57 17 {0 0 0} 0 128 38 18 {0 0 0} 0 129 42 18 {0 0 0} 0 130 46 18 {0 0 0} 0 131 58 18 {0 0 0} 0 132 39 19 {0 0 0} 0 133 43 19 {0 0 0} 0 134 47 19 {0 0 0} 0 135 59 19 {0 0 0} 0 136 20 33 {0 0 1} 0 137 20 49 {0 0 1} 0 138 53 20 {0 0 0} 0 139 61 20 {0 0 0} 0 140 32 21 {0 0 1} 0 141 48 21 {0 0 1} 0 142 52 21 {0 0 0} 0 143 21 60 {1 0 0} 0 144 35 22 {0 0 1} 0 145 51 22 {0 0 1} 0 146 55 22 {0 0 0} 0 147 63 22 {0 0 0} 0 148 23 34 {0 0 1} 0 149 23 50 {0 0 1} 0 150 54 23 {0 0 0} 0 151 62 23 {1 0 0} 0 152 86 64 {0 0 0} 0 153 88 64 {0 0 0} 0 154 87 65 {0 0 0} 0 155 89 65 {0 0 0} 0 156 90 66 {0 0 0} 0 157 92 66 {0 0 0} 0 158 91 67 {0 0 0} 0 159 93 67 {0 0 0} 0 160 94 68 {0 0 0} 0 161 98 68 {0 0 0} 0 162 95 69 {0 0 0} 0 163 99 69 {0 0 0} 0 164 96 70 {0 0 0} 0 165 100 70 {0 0 0} 0 166 97 71 {0 0 0} 0 167 101 71 {0 0 0} 0 168 102 72 {0 0 0} 0 169 106 72 {0 0 0} 0 170 103 73 {0 0 0} 0 171 107 73 {0 0 0} 0 172 104 74 {0 0 0} 0 173 108 74 {0 0 0} 0 174 105 75 {0 0 0} 0 175 109 75 {0 0 0} 0 176 110 76 {0 0 0} 0 177 114 76 {0 0 0} 0 178 111 77 {0 0 0} 0 179 115 77 {0 0 0} 0 180 112 78 {0 0 0} 0 181 116 78 {0 0 0} 0 182 113 79 {0 0 0} 0 183 117 79 {0 0 0} 0 184 118 80 {0 0 0} 0 185 122 80 {1 0 0} 0 186 119 81 {0 0 0} 0 187 123 81 {0 0 0} 0 188 120 82 {0 0 0} 0 189 82 124 {1 0 0} 0 190 121 83 {0 0 0} 0 191 125 83 {0 0 0} 0 192 126 84 {0 0 0} 0 193 128 84 {0 0 0} 0 194 127 85 {0 0 0} 0 195 129 85 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 Dynamic int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end