#MD System 2.0

@Title Kainite_XRD_1.cif_P1 (1 0 0)  surface

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	Spin	double	0.0
	WyckoffPosition	int	-1
@end
@data
19 {} {0.865967884275 0.5 0.421782180344} K1 1 0.0 1
19 {} {0.515038664193 0.5 0.505008798021} K2 2 0.0 1
19 {} {0.575763481361 0.803919125699 0.497562167791} K3 3 0.0 1
19 {} {0.575763481361 0.196080874301 0.497562167791} K4 4 0.0 1
12 {} {0.917757423907 0.751839447364 0.460972690501} Mg5 5 0.0 1
12 {} {0.917757423907 0.248160552636 0.460972690501} Mg6 6 0.0 1
12 {} {0.21126092367 0.250187462455 0.321434472588} Mg7 7 0.0 1
12 {} {0.21126092367 0.749812537545 0.321434472588} Mg8 8 0.0 1
12 {} {0.128992861673 0.762723626688 0.602162598846} Mg9 9 0.0 1
12 {} {0.128992861673 0.237276373312 0.602162598846} Mg10 10 0.0 1
16 {} {0.872187583427 0.832799088935 0.546433852104} S3 11 0.0 1
16 {} {0.872187583427 0.167200911065 0.546433852104} S4 12 0.0 1
16 {} {0.369948350778 0.668615556853 0.544154970918} S7 13 0.0 1
16 {} {0.369948350778 0.331384443147 0.544154970918} S8 14 0.0 1
17 {} {0.167634111491 0.5 0.462676758969} Cl1 15 0.0 1
17 {} {0.840894812834 0.5 0.509666699809} Cl2 16 0.0 1
17 {} {0.284268422685 0.88570974385 0.484512400797} Cl3 17 0.0 1
17 {} {0.284268422685 0.11429025615 0.484512400797} Cl4 18 0.0 1
8 {} {0.465487735803 0.731806602642 0.560475653681} O3 19 0.0 1
8 {} {0.465487735803 0.268193397358 0.560475653681} O4 20 0.0 1
8 {} {0.976836043668 0.772771636287 0.559980128769} O7 21 0.0 1
8 {} {0.976836043668 0.227228363713 0.559980128769} O8 22 0.0 1
8 {} {0.730799543108 0.809567051397 0.559277534539} O11 23 0.0 1
8 {} {0.730799543108 0.190432948603 0.559277534539} O12 24 0.0 1
8 {} {0.907656505302 0.918283352617 0.558203318238} O15 25 0.0 1
8 {} {0.907656505302 0.0817166473831 0.558203318238} O16 26 0.0 1
8 {} {0.394178896056 0.585337897818 0.561566512038} O19 27 0.0 1
8 {} {0.394178896056 0.414662102182 0.561566512038} O20 28 0.0 1
8 {} {0.22255069977 0.695383658893 0.55066106941} O23 29 0.0 1
8 {} {0.22255069977 0.304616341107 0.55066106941} O24 30 0.0 1
8 {} {0.873194014998 0.83305715034 0.502996982564} O25 31 0.0 1
8 {} {0.873194014998 0.16694284966 0.502996982564} O26 32 0.0 1
8 {} {0.398779687551 0.662018614262 0.502332707922} O27 33 0.0 1
8 {} {0.398779687551 0.337981385738 0.502332707922} O28 34 0.0 1
8 {} {0.449426511431 0 0.261042716976} O29 35 0.0 1
8 {} {0.105683486348 0.5 0.582721072239} O30 36 0.0 1
8 {} {0.748230172954 0.5 0.275893533218} O31 37 0.0 1
8 {} {0.250403154419 0.5 0.329255131109} O32 38 0.0 1
8 {} {0.763522623596 0.667687435466 0.474951044517} O33 39 0.0 1
8 {} {0.763522623596 0.332312564534 0.474951044517} O34 40 0.0 1
8 {} {0.152368233665 0.317336111511 0.275814970646} O35 41 0.0 1
8 {} {0.152368233665 0.682663888489 0.275814970646} O36 42 0.0 1
8 {} {0.252848400584 0.864365160492 0.581322250045} O37 43 0.0 1
8 {} {0.252848400584 0.135634839508 0.581322250045} O38 44 0.0 1
8 {} {0.774267066472 0.170160109445 0.27734056776} O39 45 0.0 1
8 {} {0.774267066472 0.829839890555 0.27734056776} O40 46 0.0 1
8 {} {0.727689683434 0.635885869989 0.579542038421} O41 47 0.0 1
8 {} {0.727689683434 0.364114130011 0.579542038421} O42 48 0.0 1
8 {} {0.0713656971695 0.684492890606 0.486773496794} O43 49 0.0 1
8 {} {0.0713656971695 0.315507109394 0.486773496794} O44 50 0.0 1
8 {} {0.343930143162 0.5 0.39492779707} O45 51 0.0 1
1 {} {0.521955271279 0 0.241095644539} H1 52 0.0 1
1 {} {0.0487494298355 0.5 0.559717974161} H2 53 0.0 1
1 {} {0.357314752796 0 0.24884750056} H3 54 0.0 1
1 {} {0.0429401745773 0.5 0.605202532669} H4 55 0.0 1
1 {} {0.854933601194 0.5 0.273456000069} H5 56 0.0 1
1 {} {0.296314480305 0.5 0.356503001832} H6 57 0.0 1
1 {} {0.713498431195 0.5 0.249587931924} H7 58 0.0 1
1 {} {0.320740271174 0.5 0.309409348809} H8 59 0.0 1
1 {} {0.708421858684 0.649550155164 0.452419387783} H9 60 0.0 1
1 {} {0.708421858684 0.350449844836 0.452419387783} H10 61 0.0 1
1 {} {0.78719376265 0.61659122084 0.490039305733} H11 62 0.0 1
1 {} {0.78719376265 0.38340877916 0.490039305733} H12 63 0.0 1
1 {} {0.173745187623 0.306206218026 0.249032345263} H13 64 0.0 1
1 {} {0.173745187623 0.693793781974 0.249032345263} H14 65 0.0 1
1 {} {0.345943517209 0.856610693653 0.592764070291} H15 66 0.0 1
1 {} {0.345943517209 0.143389306347 0.592764070291} H16 67 0.0 1
1 {} {0.106457526501 0.37482192059 0.276421502063} H17 68 0.0 1
1 {} {0.106457526501 0.62517807941 0.276421502063} H18 69 0.0 1
1 {} {0.266683203953 0.858211827216 0.553754169693} H19 70 0.0 1
1 {} {0.266683203953 0.141788172784 0.553754169693} H20 71 0.0 1
1 {} {0.792099253368 0.18095435006 0.250285865573} H21 72 0.0 1
1 {} {0.792099253368 0.81904564994 0.250285865573} H22 73 0.0 1
1 {} {0.828046918138 0.644991521124 0.577526326595} H23 74 0.0 1
1 {} {0.828046918138 0.355008478876 0.577526326595} H24 75 0.0 1
1 {} {0.744946410468 0.107869921135 0.27888998971} H25 76 0.0 1
1 {} {0.744946410468 0.892130078865 0.27888998971} H26 77 0.0 1
1 {} {0.717184914992 0.58488071763 0.596132431655} H27 78 0.0 1
1 {} {0.717184914992 0.41511928237 0.596132431655} H28 79 0.0 1
1 {} {0.0797261730745 0.623834416986 0.483110702965} H29 80 0.0 1
1 {} {0.0797261730745 0.376165583014 0.483110702965} H30 81 0.0 1
1 {} {0.116685309393 0.695428573205 0.512293083671} H31 82 0.0 1
1 {} {0.116685309393 0.304571426795 0.512293083671} H32 83 0.0 1
1 {} {0.286528607224 0.5 0.419049419143} H33 84 0.0 1
1 {} {0.44365713256 0.5 0.400677369956} H34 85 0.0 1
19 {} {0.00356469988545 0 0.496859101316} K5 86 0.0 1
19 {} {0.740861435471 0 0.712441371019} K6 87 0.0 1
19 {} {0.963883630083 0.5 0.810384194458} K7 88 0.0 1
19 {} {0.359912610327 0 0.789169553298} K8 89 0.0 1
19 {} {0.373602951535 0 0.414654434787} K9 90 0.0 1
19 {} {0.285169957542 0.5 0.709712121056} K10 91 0.0 1
19 {} {0.48401049671 0.319188556649 0.802263943948} K11 92 0.0 1
19 {} {0.48401049671 0.680811443351 0.802263943948} K12 93 0.0 1
19 {} {0.301281856387 0.310092833728 0.434854528565} K13 94 0.0 1
19 {} {0.301281856387 0.689907166272 0.434854528565} K14 95 0.0 1
19 {} {0.182893691776 0.795132818298 0.720138462701} K15 96 0.0 1
19 {} {0.182893691776 0.204867181702 0.720138462701} K16 97 0.0 1
12 {} {0.0476405875854 0.5 0.318293909798} Mg11 98 0.0 1
12 {} {0.866391109447 0 0.603913562659} Mg12 99 0.0 1
12 {} {0.580404719749 0 0.310938274351} Mg13 100 0.0 1
12 {} {0.308095148435 0.5 0.598579074131} Mg14 101 0.0 1
12 {} {0.809012240034 0.254897197731 0.751153141227} Mg15 102 0.0 1
12 {} {0.809012240034 0.745102802269 0.751153141227} Mg16 103 0.0 1
12 {} {0.751420462553 0.249591971664 0.320758096777} Mg19 104 0.0 1
12 {} {0.751420462553 0.750408028336 0.320758096777} Mg20 105 0.0 1
12 {} {0.624193277668 0.737045112266 0.602191683468} Mg21 106 0.0 1
12 {} {0.624193277668 0.262954887734 0.602191683468} Mg22 107 0.0 1
16 {} {0.819398806332 0.314611696983 0.840612927012} S9 108 0.0 1
16 {} {0.819398806332 0.685388303017 0.840612927012} S10 109 0.0 1
16 {} {-0.00106799877407 0.330261827611 0.370676136201} S11 110 0.0 1
16 {} {-0.00106799877407 0.669738172389 0.370676136201} S12 111 0.0 1
16 {} {0.868222762937 0.828578069284 0.656534197858} S13 112 0.0 1
16 {} {0.868222762937 0.171421930716 0.656534197858} S14 113 0.0 1
16 {} {0.477938689901 0.172368502933 0.355299513249} S15 114 0.0 1
16 {} {0.477938689901 0.827631497067 0.355299513249} S16 115 0.0 1
16 {} {0.247952984441 0.177068802664 0.834990087651} S17 116 0.0 1
16 {} {0.247952984441 0.822931197336 0.834990087651} S18 117 0.0 1
16 {} {0.367885708992 0.665253984838 0.651900617999} S19 118 0.0 1
16 {} {0.367885708992 0.334746015162 0.651900617999} S20 119 0.0 1
17 {} {0.049061298602 0 0.748141102482} Cl5 120 0.0 1
17 {} {0.709151047704 0 0.439087661604} Cl6 121 0.0 1
17 {} {0.616873066807 0.5 0.705774238647} Cl7 122 0.0 1
17 {} {0.682828175061 0 0.798437795175} Cl8 123 0.0 1
17 {} {0.0591450946373 0 0.373138357801} Cl9 124 0.0 1
17 {} {0.987501324516 0.5 0.666405749464} Cl10 125 0.0 1
17 {} {0.186560054472 0.382272650036 0.773031500869} Cl11 126 0.0 1
17 {} {0.186560054472 0.617727349964 0.773031500869} Cl12 127 0.0 1
17 {} {0.606557206624 0.378705435245 0.400997116415} Cl13 128 0.0 1
17 {} {0.606557206624 0.621294564755 0.400997116415} Cl14 129 0.0 1
17 {} {0.47296848025 0.880776880163 0.703009872141} Cl15 130 0.0 1
17 {} {0.47296848025 0.119223119837 0.703009872141} Cl16 131 0.0 1
8 {} {0.286880327229 0.254727149686 0.854526783907} O46 132 0.0 1
8 {} {0.286880327229 0.745272850314 0.854526783907} O47 133 0.0 1
8 {} {0.41287827084 0.236985147068 0.32993595184} O48 134 0.0 1
8 {} {0.41287827084 0.763014852932 0.32993595184} O49 135 0.0 1
8 {} {0.291272619934 0.738470581681 0.635850902363} O50 136 0.0 1
8 {} {0.291272619934 0.261529418319 0.635850902363} O51 137 0.0 1
8 {} {0.866849611544 0.227163621077 0.847368441877} O52 138 0.0 1
8 {} {0.866849611544 0.772836378923 0.847368441877} O53 139 0.0 1
8 {} {0.929268911337 0.263003117265 0.347440098994} O54 140 0.0 1
8 {} {0.929268911337 0.736996882735 0.347440098994} O55 141 0.0 1
8 {} {0.79378226719 0.755230217788 0.639086625238} O56 142 0.0 1
8 {} {0.79378226719 0.244769782212 0.639086625238} O57 143 0.0 1
8 {} {0.678750529124 0.318210558121 0.858066329719} O58 144 0.0 1
8 {} {0.678750529124 0.681789441879 0.858066329719} O59 145 0.0 1
8 {} {0.152312266542 0.314322083694 0.365988525763} O60 146 0.0 1
8 {} {0.152312266542 0.685677916306 0.365988525763} O61 147 0.0 1
8 {} {0.0176096308194 0.82423527183 0.645468356052} O62 148 0.0 1
8 {} {0.0176096308194 0.17576472817 0.645468356052} O63 149 0.0 1
8 {} {0.914306270944 0.374933747807 0.858242847276} O64 150 0.0 1
8 {} {0.914306270944 0.625066252193 0.858242847276} O65 151 0.0 1
8 {} {0.964275210115 0.412972075547 0.354333364361} O66 152 0.0 1
8 {} {0.964275210115 0.587027924453 0.354333364361} O67 153 0.0 1
8 {} {0.804258999253 0.906879038672 0.640278608714} O68 154 0.0 1
8 {} {0.804258999253 0.0931209613277 0.640278608714} O69 155 0.0 1
8 {} {0.313216079117 0.102953394529 0.853230564182} O70 156 0.0 1
8 {} {0.313216079117 0.897046605471 0.853230564182} O71 157 0.0 1
8 {} {0.453664477948 0.0884654428168 0.336906429898} O72 158 0.0 1
8 {} {0.453664477948 0.911534557183 0.336906429898} O73 159 0.0 1
8 {} {0.294149178766 0.587417476457 0.639100682993} O74 160 0.0 1
8 {} {0.294149178766 0.412582523543 0.639100682993} O75 161 0.0 1
8 {} {0.0941011699765 0.160785546686 0.839178522078} O76 162 0.0 1
8 {} {0.0941011699765 0.839214453314 0.839178522078} O77 163 0.0 1
8 {} {0.631743869519 0.188459833178 0.356058600828} O78 164 0.0 1
8 {} {0.631743869519 0.811540166822 0.356058600828} O79 165 0.0 1
8 {} {0.512453426299 0.66378175946 0.636633984254} O80 166 0.0 1
8 {} {0.512453426299 0.33621824054 0.636633984254} O81 167 0.0 1
8 {} {0.80815146333 0.331932014293 0.79820059998} O82 168 0.0 1
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8 {} {0.959283466333 0.327880017857 0.410864286752} O84 170 0.0 1
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8 {} {0.850797298928 0.829294729812 0.698086812745} O86 172 0.0 1
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8 {} {0.289877494942 0.179830555106 0.793894642947} O88 174 0.0 1
8 {} {0.289877494942 0.820169444894 0.793894642947} O89 175 0.0 1
8 {} {0.419509892633 0.172795708166 0.393709567605} O90 176 0.0 1
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8 {} {0.368327168175 0.669212603887 0.693665357206} O92 178 0.0 1
8 {} {0.368327168175 0.330787396113 0.693665357206} O93 179 0.0 1
8 {} {0.728398489614 0 0.352856457495} O95 180 0.0 1
8 {} {0.715475189397 0.5 0.622823526259} O96 181 0.0 1
8 {} {0.656744686384 0 0.586300940145} O97 182 0.0 1
8 {} {0.0688336903102 0 0.61514151258} O98 183 0.0 1
8 {} {0.65381305956 0.177433502654 0.770230796312} O100 184 0.0 1
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8 {} {0.0595985909494 0.168749554157 0.433796756028} O102 186 0.0 1
8 {} {0.0595985909494 0.831250445843 0.433796756028} O103 187 0.0 1
8 {} {0.951419505593 0.66691035471 0.72388640012} O104 188 0.0 1
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8 {} {0.665078433941 0.360727994249 0.315617404313} O108 190 0.0 1
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8 {} {0.961368857091 0.17864971089 0.77115959214} O118 198 0.0 1
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8 {} {0.758648508431 0.189211583752 0.429630142098} O120 200 0.0 1
8 {} {0.758648508431 0.810788416248 0.429630142098} O121 201 0.0 1
8 {} {0.643575651097 0.683658335408 0.725381377533} O122 202 0.0 1
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8 {} {0.550845936208 0 0.515519565384} O124 204 0.0 1
8 {} {0.209988972693 0 0.676080473378} O125 205 0.0 1
8 {} {0.483278191047 0.5 0.790086554296} O126 206 0.0 1
1 {} {0.719967766565 0 0.381242260356} H36 207 0.0 1
1 {} {0.650833003166 0.5 0.645112602172} H37 208 0.0 1
1 {} {0.828709832341 0 0.347569975473} H39 209 0.0 1
1 {} {0.807191956033 0.5 0.636526970995} H40 210 0.0 1
1 {} {0.622320120024 0 0.559667050294} H41 211 0.0 1
1 {} {0.125276342759 0 0.639885960972} H42 212 0.0 1
1 {} {0.574894704143 0 0.60259624386} H44 213 0.0 1
1 {} {0.13741567429 0 0.594854980907} H45 214 0.0 1
1 {} {0.587359159145 0.159613906289 0.750047183939} H47 215 0.0 1
1 {} {0.587359159145 0.840386093711 0.750047183939} H48 216 0.0 1
1 {} {0.137851613762 0.147253277268 0.450451926075} H49 217 0.0 1
1 {} {0.137851613762 0.852746722732 0.450451926075} H50 218 0.0 1
1 {} {0.0279664793655 0.645902304271 0.741463352481} H51 219 0.0 1
1 {} {0.0279664793655 0.354097695729 0.741463352481} H52 220 0.0 1
1 {} {0.674311756531 0.125147936399 0.784724803897} H53 221 0.0 1
1 {} {0.674311756531 0.874852063601 0.784724803897} H54 222 0.0 1
1 {} {0.0379636380678 0.125347096371 0.415169358826} H55 223 0.0 1
1 {} {0.0379636380678 0.874652903629 0.415169358826} H56 224 0.0 1
1 {} {0.926284850783 0.619618915929 0.707729098449} H57 225 0.0 1
1 {} {0.926284850783 0.380381084071 0.707729098449} H58 226 0.0 1
1 {} {0.636960872988 0.377917970343 0.342186434599} H61 227 0.0 1
1 {} {0.636960872988 0.622082029657 0.342186434599} H62 228 0.0 1
1 {} {0.500839068215 0.849544924514 0.647933762778} H63 229 0.0 1
1 {} {0.500839068215 0.150455075486 0.647933762778} H64 230 0.0 1
1 {} {0.700293009206 0.410730974552 0.301825117407} H67 231 0.0 1
1 {} {0.700293009206 0.589269025448 0.301825117407} H68 232 0.0 1
1 {} {0.623547198701 0.882294346644 0.623305312548} H69 233 0.0 1
1 {} {0.623547198701 0.117705653356 0.623305312548} H70 234 0.0 1
1 {} {0.118818094514 0.0922641765713 0.332232178511} H73 235 0.0 1
1 {} {0.118818094514 0.907735823429 0.332232178511} H74 236 0.0 1
1 {} {0.92702631977 0.683944928374 0.629604370222} H75 237 0.0 1
1 {} {0.92702631977 0.316055071626 0.629604370222} H76 238 0.0 1
1 {} {0.274658810634 0.100815442008 0.319667177921} H79 239 0.0 1
1 {} {0.274658810634 0.899184557992 0.319667177921} H80 240 0.0 1
1 {} {0.0475963688981 0.617593558221 0.634762780254} H81 241 0.0 1
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	Atom2	reference	AsymmetricAtom
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@data
@end