#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 {} {0.695451734349 3e-16 0.420963489304} K1 1 1 19 {} {0.304548265651 -3e-16 0.579036510696} K2 2 1 19 {} {0.189938990097 0 0.928493791832} K3 3 1 19 {} {0.810061009903 0 0.0715062081677} K4 4 1 19 {} {0.887727455904 0.615423583707 0.841143056007} K5 5 1 19 {} {0.496848960389 0.615423583707 0.158856943993} K6 6 1 19 {} {0.112272544096 0.384576416293 0.158856943993} K7 7 1 19 {} {0.503151039611 0.384576416293 0.841143056007} 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 {} {0.750963838597 0.501612227755 0.247212842597} Mg5 13 1 12 {} {0.747423933648 0.501612227755 0.752787157403} Mg6 14 1 12 {} {0.249036161403 0.498387772245 0.752787157403} Mg7 15 1 12 {} {0.252576066352 0.498387772245 0.247212842597} Mg8 16 1 16 {} {0.767307287837 0.657790962046 0.517333045282} S1 17 1 16 {} {0.574901760117 0.657790962046 0.482666954718} S2 18 1 16 {} {0.232692712163 0.342209037954 0.482666954718} S3 19 1 16 {} {0.425098239883 0.342209037954 0.517333045282} S4 20 1 16 {} {0.730626260304 0.343917798226 0.988775661278} S5 21 1 16 {} {0.92545594147 0.343917798226 0.0112243387223} S6 22 1 16 {} {0.269373739696 0.656082201774 0.0112243387223} S7 23 1 16 {} {0.0745440585297 0.656082201774 0.988775661278} S8 24 1 17 {} {0.209441240519 -1e-16 0.269818892361} Cl1 25 1 17 {} {0.790558759481 1e-16 0.730181107639} Cl2 26 1 17 {} {0.140146757871 3e-16 0.602865961026} Cl3 27 1 17 {} {0.859853242129 -3e-16 0.397134038974} Cl4 28 1 17 {} {0.796317899981 0.775772782113 0.134724636643} Cl5 29 1 17 {} {0.427909317907 0.775772782113 0.865275363357} Cl6 30 1 17 {} {0.203682100019 0.224227217887 0.865275363357} Cl7 31 1 17 {} {0.572090682093 0.224227217887 0.134724636643} Cl8 32 1 8 {} {0.828456943821 0.483201168809 0.919704628803} O1 33 1 8 {} {0.688341877369 0.483201168809 0.0802953711969} O2 34 1 8 {} {0.171543056179 0.516798831191 0.0802953711969} O3 35 1 8 {} {0.311658122631 0.516798831191 0.919704628803} O4 36 1 8 {} {0.812009703009 0.519257469146 0.423420569219} O5 37 1 8 {} {0.668732827845 0.519257469146 0.576579430781} O6 38 1 8 {} {0.187990296991 0.480742530854 0.576579430781} O7 39 1 8 {} {0.331267172155 0.480742530854 0.423420569219} O8 40 1 8 {} {0.755867965928 0.634812244156 0.656895085662} O9 41 1 8 {} {0.609319789916 0.634812244156 0.343104914338} O10 42 1 8 {} {0.244132034072 0.365187755844 0.343104914338} O11 43 1 8 {} {0.390680210084 0.365187755844 0.656895085662} O12 44 1 8 {} {0.660193594637 0.821746591162 0.45485430789} O13 45 1 8 {} {0.518059814201 0.821746591162 0.54514569211} O14 46 1 8 {} {0.339806405363 0.178253408838 0.54514569211} O15 47 1 8 {} {0.481940185799 0.178253408838 0.45485430789} O16 48 1 8 {} {0.977579997879 0.181465989935 0.950243530784} O17 49 1 8 {} {0.840954012185 0.181465989935 0.0497564692161} O18 50 1 8 {} {0.0224200021206 0.818534010065 0.0497564692161} O19 51 1 8 {} {0.159045987815 0.818534010065 0.950243530784} O20 52 1 8 {} {0.892647726288 0.369108310395 0.15453107478} O21 53 1 8 {} {0.738243963317 0.369108310395 0.84546892522} O22 54 1 8 {} {0.107352273712 0.630891689605 0.84546892522} O23 55 1 8 {} {0.261756036683 0.630891689605 0.15453107478} O24 56 1 8 {} {0.838093112243 0.666825272164 0.530594903996} O25 57 1 8 {} {0.495081615593 0.666825272164 0.469405096004} O26 58 1 8 {} {0.161906887757 0.333174727836 0.469405096004} O27 59 1 8 {} {0.504918384407 0.333174727836 0.530594903996} O28 60 1 8 {} {0.00339808398959 0.336034317304 0.0148710752947} O29 61 1 8 {} {0.660567598706 0.336034317304 0.985128924705} O30 62 1 8 {} {0.99660191601 0.663965682696 0.985128924705} O31 63 1 8 {} {0.339432401294 0.663965682696 0.0148710752947} O32 64 1 8 {} {0.0479841806417 -9e-16 0.202222404715} O33 65 1 8 {} {0.952015819358 9e-16 0.797777595285} O34 66 1 8 {} {0.536009521972 1e-16 0.705618559285} O35 67 1 8 {} {0.463990478028 -1e-16 0.294381440715} O36 68 1 8 {} {0.0425327430356 0.340044293812 0.642017643336} O37 69 1 8 {} {0.617422973153 0.340044293812 0.357982356664} O38 70 1 8 {} {0.957467256964 0.659955706188 0.357982356664} O39 71 1 8 {} {0.382577026847 0.659955706188 0.642017643336} O40 72 1 8 {} {0.670866500289 0.728817304113 0.177957237004} O41 73 1 8 {} {0.600316195598 0.728817304113 0.822042762996} O42 74 1 8 {} {0.329133499711 0.271182695887 0.822042762996} O43 75 1 8 {} {0.399683804402 0.271182695887 0.177957237004} O44 76 1 8 {} {0.890806999907 0.273133042077 0.674690488941} O45 77 1 8 {} {0.836059958016 0.273133042077 0.325309511059} O46 78 1 8 {} {0.109193000093 0.726866957923 0.325309511059} O47 79 1 8 {} {0.163940041984 0.726866957923 0.674690488941} O48 80 1 8 {} {0.00969303781974 0.375168108614 0.336708900931} O49 81 1 8 {} {0.615138863566 0.375168108614 0.663291099069} O50 82 1 8 {} {0.99030696218 0.624831891386 0.663291099069} O51 83 1 8 {} {0.384861136434 0.624831891386 0.336708900931} O52 84 1 8 {} {0.656237009613 3e-16 0.84406648705} O53 85 1 8 {} {0.343762990387 -3e-16 0.15593351295} O54 86 1 1 {} {0.0975895589339 -9e-16 0.220384206103} H1 87 1 1 {} {0.902410441066 9e-16 0.779615793897} H2 88 1 1 {} {0.0312337106055 -8e-16 0.293370370906} H3 89 1 1 {} {0.968766289394 8e-16 0.706629629094} H4 90 1 1 {} {0.583955041505 3e-16 0.748879855622} H5 91 1 1 {} {0.416044958495 -3e-16 0.251120144378} H6 92 1 1 {} {0.509794474204 1e-16 0.785081857503} H7 93 1 1 {} {0.490205525796 -1e-16 0.214918142497} H8 94 1 1 {} {0.0956986428807 0.302430732011 0.720098435445} H9 95 1 1 {} {0.601870625108 0.302430732011 0.279901564555} H10 96 1 1 {} {0.904301357119 0.697569267989 0.279901564555} H11 97 1 1 {} {0.398129374892 0.697569267989 0.720098435445} H12 98 1 1 {} {0.064686565616 0.239863782954 0.615979894997} H13 99 1 1 {} {0.69544965143 0.239863782954 0.384020105003} H14 100 1 1 {} {0.935313434384 0.760136217046 0.384020105003} H15 101 1 1 {} {0.30455034857 0.760136217046 0.615979894997} H16 102 1 1 {} {0.716215516482 0.722683096851 0.133028899233} H17 103 1 1 {} {0.561101396667 0.722683096851 0.866971100767} H18 104 1 1 {} {0.283784483518 0.277316903149 0.866971100767} H19 105 1 1 {} {0.438898603333 0.277316903149 0.133028899233} H20 106 1 1 {} {0.657318306941 0.784144569048 0.268266022816} H21 107 1 1 {} {0.558537124011 0.784144569048 0.731733977184} H22 108 1 1 {} {0.342681693059 0.215855430952 0.731733977184} H23 109 1 1 {} {0.441462875989 0.215855430952 0.268266022816} H24 110 1 1 {} {0.926103612627 0.262709614214 0.601717834454} H25 111 1 1 {} {0.811186773159 0.262709614214 0.398282165546} H26 112 1 1 {} {0.073896387373 0.737290385786 0.398282165546} H27 113 1 1 {} {0.188813226841 0.737290385786 0.601717834454} H28 114 1 1 {} {0.942777782804 0.211383611767 0.757017005418} H29 115 1 1 {} {0.845838605429 0.211383611767 0.242982994582} H30 116 1 1 {} {0.0572222171964 0.788616388233 0.242982994582} H31 117 1 1 {} {0.154161394571 0.788616388233 0.757017005418} H32 118 1 1 {} {0.0744466685124 0.252399958617 0.327604949393} H33 119 1 1 {} {0.673153372871 0.252399958617 0.672395050607} H34 120 1 1 {} {0.925553331488 0.747600041383 0.672395050607} H35 121 1 1 {} {0.326846627129 0.747600041383 0.327604949393} H36 122 1 1 {} {0.951404229418 0.402749154891 0.286574354854} H37 123 1 1 {} {0.645846615692 0.402749154891 0.713425645146} H38 124 1 1 {} {0.0485957705823 0.597250845109 0.713425645146} H39 125 1 1 {} {0.354153384308 0.597250845109 0.286574354854} H40 126 1 1 {} {0.702421555717 2e-16 0.814261458787} H41 127 1 1 {} {0.297578444283 -2e-16 0.185738541213} H42 128 1 1 {} {0.65985964385 4e-16 0.946551096791} H43 129 1 1 {} {0.34014035615 -4e-16 0.0534489032092} 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} {19.9084802292 12.7725197711 9.62204356501 94.8505509767 96.2286857143 38.7990654098} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.90711186 -1.6016e-11 -0.2334147129} {9.953555927 8.0031472 -0.1167073515} {-0.9317452202 8.3545e-12 9.576824798}} {{0.0502906736712 0 0.00122572808881} {-0.062475422153 0.124950844338 0} {0.00489286332398 0 0.104537995359}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 3 0 0 0 27 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 26 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 64 9 0 0 65 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 27 0 {0 1 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 1 2 {0 1 0} 0 9 1 26 {0 1 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 5 2 {0 1 -1} 0 17 2 6 {0 0 1} 0 18 24 2 {0 1 -1} 0 19 26 2 {0 0 0} 0 20 29 2 {0 1 0} 0 21 30 2 {0 0 0} 0 22 48 2 {1 0 0} 0 23 51 2 {0 1 0} 0 24 2 60 {0 0 1} 0 25 63 2 {0 1 -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 1 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 0 0} 0 79 67 8 {0 1 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 64 9 {0 1 0} 0 85 65 9 {1 0 1} 0 86 56 10 {1 0 0} 0 87 58 10 {0 0 0} 0 88 68 10 {0 0 0} 0 89 70 10 {1 0 0} 0 90 80 10 {0 0 0} 0 91 82 10 {1 0 0} 0 92 57 11 {0 0 0} 0 93 59 11 {0 0 0} 0 94 69 11 {0 0 0} 0 95 71 11 {0 0 0} 0 96 81 11 {0 0 0} 0 97 83 11 {0 0 0} 0 98 33 12 {0 0 0} 0 99 36 12 {0 0 0} 0 100 41 12 {0 0 0} 0 101 52 12 {0 0 0} 0 102 72 12 {0 0 0} 0 103 77 12 {0 0 0} 0 104 32 13 {0 0 0} 0 105 37 13 {0 0 0} 0 106 40 13 {0 0 0} 0 107 53 13 {0 0 0} 0 108 73 13 {0 0 0} 0 109 76 13 {0 0 0} 0 110 35 14 {0 0 0} 0 111 38 14 {0 0 0} 0 112 43 14 {0 0 0} 0 113 54 14 {0 0 0} 0 114 74 14 {0 0 0} 0 115 79 14 {0 0 0} 0 116 34 15 {0 0 0} 0 117 39 15 {0 0 0} 0 118 42 15 {0 0 0} 0 119 55 15 {0 0 0} 0 120 75 15 {0 0 0} 0 121 78 15 {0 0 0} 0 122 36 16 {0 0 0} 0 123 40 16 {0 0 0} 0 124 44 16 {0 0 0} 0 125 56 16 {0 0 0} 0 126 37 17 {0 0 0} 0 127 41 17 {0 0 0} 0 128 45 17 {0 0 0} 0 129 57 17 {0 0 0} 0 130 38 18 {0 0 0} 0 131 42 18 {0 0 0} 0 132 46 18 {0 0 0} 0 133 58 18 {0 0 0} 0 134 39 19 {0 0 0} 0 135 43 19 {0 0 0} 0 136 47 19 {0 0 0} 0 137 59 19 {0 0 0} 0 138 20 33 {0 0 1} 0 139 20 49 {0 0 1} 0 140 53 20 {0 0 0} 0 141 61 20 {0 0 0} 0 142 32 21 {0 0 1} 0 143 48 21 {0 0 1} 0 144 52 21 {0 0 0} 0 145 21 60 {1 0 0} 0 146 35 22 {0 0 1} 0 147 51 22 {0 0 1} 0 148 55 22 {0 0 0} 0 149 63 22 {0 0 0} 0 150 23 34 {0 0 1} 0 151 23 50 {0 0 1} 0 152 54 23 {0 0 0} 0 153 62 23 {1 0 0} 0 154 86 64 {0 0 0} 0 155 88 64 {0 0 0} 0 156 87 65 {0 0 0} 0 157 89 65 {0 0 0} 0 158 90 66 {0 0 0} 0 159 92 66 {0 0 0} 0 160 91 67 {0 0 0} 0 161 93 67 {0 0 0} 0 162 94 68 {0 0 0} 0 163 98 68 {0 0 0} 0 164 95 69 {0 0 0} 0 165 99 69 {0 0 0} 0 166 96 70 {0 0 0} 0 167 100 70 {0 0 0} 0 168 97 71 {0 0 0} 0 169 101 71 {0 0 0} 0 170 102 72 {0 0 0} 0 171 106 72 {0 0 0} 0 172 103 73 {0 0 0} 0 173 107 73 {0 0 0} 0 174 104 74 {0 0 0} 0 175 108 74 {0 0 0} 0 176 105 75 {0 0 0} 0 177 109 75 {0 0 0} 0 178 110 76 {0 0 0} 0 179 114 76 {0 0 0} 0 180 111 77 {0 0 0} 0 181 115 77 {0 0 0} 0 182 112 78 {0 0 0} 0 183 116 78 {0 0 0} 0 184 113 79 {0 0 0} 0 185 117 79 {0 0 0} 0 186 118 80 {0 0 0} 0 187 122 80 {1 0 0} 0 188 119 81 {0 0 0} 0 189 123 81 {0 0 0} 0 190 120 82 {0 0 0} 0 191 82 124 {1 0 0} 0 192 121 83 {0 0 0} 0 193 125 83 {0 0 0} 0 194 126 84 {0 0 0} 0 195 128 84 {0 0 0} 0 196 127 85 {0 0 0} 0 197 129 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