#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 {} {0.849316590316 0.5 0.16417688759} K1 1 0.0 1
19 {} {0.472588383024 0.5 0.28453210051} K2 2 0.0 1
19 {} {0.569318787023 0.829959797007 0.274071357936} K3 3 0.0 1
19 {} {0.569318787023 0.170040202993 0.274071357936} K4 4 0.0 1
12 {} {0.925742146334 0.742051993157 0.228535110546} Mg1 5 0.0 1
12 {} {0.925742146334 0.257948006843 0.228535110546} Mg2 6 0.0 1
12 {} {0.211287857989 0.217384467822 0.0630732098673} Mg3 7 0.0 1
12 {} {0.211287857989 0.782615532178 0.0630732098673} Mg4 8 0.0 1
16 {} {0.878728060766 0.820835351595 0.352948191525} S1 9 0.0 1
16 {} {0.878728060766 0.179164648405 0.352948191525} S2 10 0.0 1
16 {} {0.394206885142 0.680226054522 0.355157366279} S3 11 0.0 1
16 {} {0.394206885142 0.319773945478 0.355157366279} S4 12 0.0 1
17 {} {0.156162207343 0.5 0.233809931099} Cl1 13 0.0 1
17 {} {0.79528106205 0.5 0.302004058906} Cl2 14 0.0 1
17 {} {0.240560600319 0.878753226807 0.248623626798} Cl3 15 0.0 1
17 {} {0.240560600319 0.121246773193 0.248623626798} Cl4 16 0.0 1
8 {} {0.484575014873 0.751083441386 0.38050550711} O1 17 0.0 1
8 {} {0.484575014873 0.248916558614 0.38050550711} O2 18 0.0 1
8 {} {0.869733390506 0.728870348926 0.367861687477} O3 19 0.0 1
8 {} {0.869733390506 0.271129651074 0.367861687477} O4 20 0.0 1
8 {} {0.739644340405 0.853940549408 0.374719506089} O5 21 0.0 1
8 {} {0.739644340405 0.146059450592 0.374719506089} O6 22 0.0 1
8 {} {0.99612993617 0.862214082634 0.37985834105} O7 23 0.0 1
8 {} {0.99612993617 0.137785917366 0.37985834105} O8 24 0.0 1
8 {} {0.426856928339 0.602969677165 0.387753045068} O9 25 0.0 1
8 {} {0.426856928339 0.397030322835 0.387753045068} O10 26 0.0 1
8 {} {0.247283747366 0.704826872185 0.359848312945} O11 27 0.0 1
8 {} {0.247283747366 0.295173127815 0.359848312945} O12 28 0.0 1
8 {} {0.881316688304 0.830373986773 0.287763898518} O13 29 0.0 1
8 {} {0.881316688304 0.169626013227 0.287763898518} O14 30 0.0 1
8 {} {0.438492867563 0.671090530532 0.293344826528} O15 31 0.0 1
8 {} {0.438492867563 0.328909469468 0.293344826528} O16 32 0.0 1
8 {} {0.827970996525 0.5 0.431764826113} O17 33 0.0 1
8 {} {0.257283366819 0.5 0.987882988663} O18 34 0.0 1
8 {} {0.755287787104 0.676238311142 0.247967901324} O19 35 0.0 1
8 {} {0.755287787104 0.323761688858 0.247967901324} O20 36 0.0 1
8 {} {0.290795569238 0.880965078302 0.412743443707} O21 37 0.0 1
8 {} {0.290795569238 0.119034921698 0.412743443707} O22 38 0.0 1
8 {} {0.656567246827 0.633866810573 0.447009792914} O23 39 0.0 1
8 {} {0.656567246827 0.366133189427 0.447009792914} O24 40 0.0 1
8 {} {0.0873586222117 0.684296119553 0.266272403601} O25 41 0.0 1
8 {} {0.0873586222117 0.315703880447 0.266272403601} O26 42 0.0 1
8 {} {0.28447816081 0.5 0.117794096357} O27 43 0.0 1
1 {} {0.924773244201 0.5 0.444332143445} H1 44 0.0 1
1 {} {0.830604536451 0.5 0.388031268701} H2 45 0.0 1
1 {} {0.359272573811 0.5 0.996768265078} H3 46 0.0 1
1 {} {0.244756190827 0.5 0.946165120725} H4 47 0.0 1
1 {} {0.692683293872 0.65438180816 0.215881380011} H5 48 0.0 1
1 {} {0.692683293872 0.34561819184 0.215881380011} H6 49 0.0 1
1 {} {0.768086790452 0.628067350382 0.274474829142} H7 50 0.0 1
1 {} {0.768086790452 0.371932649618 0.274474829142} H8 51 0.0 1
1 {} {0.367514513612 0.84203646156 0.405810710994} H9 52 0.0 1
1 {} {0.367514513612 0.15796353844 0.405810710994} H10 53 0.0 1
1 {} {0.208390906696 0.84602807116 0.407299881572} H11 54 0.0 1
1 {} {0.208390906696 0.15397192884 0.407299881572} H12 55 0.0 1
1 {} {0.726254286689 0.587960895474 0.445143369941} H13 56 0.0 1
1 {} {0.726254286689 0.412039104526 0.445143369941} H14 57 0.0 1
1 {} {0.565719273259 0.611424042319 0.431290481974} H15 58 0.0 1
1 {} {0.565719273259 0.388575957681 0.431290481974} H16 59 0.0 1
1 {} {0.0960619263491 0.623248367751 0.261007452923} H17 60 0.0 1
1 {} {0.0960619263491 0.376751632249 0.261007452923} H18 61 0.0 1
1 {} {0.138720985909 0.697590986739 0.303478228598} H19 62 0.0 1
1 {} {0.138720985909 0.302409013261 0.303478228598} H20 63 0.0 1
1 {} {0.25579034384 0.5 0.159730606178} H21 64 0.0 1
1 {} {0.386118890153 0.5 0.115523870472} H22 65 0.0 1
19 {} {0.148713717142 0 0.353108273122} K5 66 0.0 1
19 {} {0.315657602774 0 0.141848797549} K6 67 0.0 1
19 {} {0.327286545299 0.297215618912 0.194123927354} K7 68 0.0 1
19 {} {0.327286545299 0.702784381088 0.194123927354} K8 69 0.0 1
12 {} {0.140400201474 0.5 0.0578303422} Mg7 70 0.0 1
12 {} {0.63039866071 0 0.0606522500525} Mg9 71 0.0 1
12 {} {0.678956407367 0.739859888862 0.404521458831} Mg13 72 0.0 1
12 {} {0.678956407367 0.260140111138 0.404521458831} Mg14 73 0.0 1
16 {} {0.0301374115582 0.333466654021 0.0940940588538} S5 74 0.0 1
16 {} {0.0301374115582 0.666533345979 0.0940940588538} S6 75 0.0 1
16 {} {0.522004179717 0.171197082078 0.0932594068695} S7 76 0.0 1
16 {} {0.522004179717 0.828802917922 0.0932594068695} S8 77 0.0 1
17 {} {0.736023462549 0 0.153592440692} Cl5 78 0.0 1
17 {} {0.0579140560409 0 0.0263850056019} Cl6 79 0.0 1
17 {} {0.580181624791 0.392816352328 0.155537488488} Cl7 80 0.0 1
17 {} {0.580181624791 0.607183647672 0.155537488488} Cl8 81 0.0 1
8 {} {0.419108063183 0.23365921267 0.0702596211137} O28 82 0.0 1
8 {} {0.419108063183 0.76634078733 0.0702596211137} O29 83 0.0 1
8 {} {0.995572948243 0.260442202889 0.0572346992655} O30 84 0.0 1
8 {} {0.995572948243 0.739557797111 0.0572346992655} O31 85 0.0 1
8 {} {0.187290323805 0.332665342913 0.0981327562697} O32 86 0.0 1
8 {} {0.187290323805 0.667334657087 0.0981327562697} O33 87 0.0 1
8 {} {0.990335411797 0.414506183188 0.0667973349607} O34 88 0.0 1
8 {} {0.990335411797 0.585493816812 0.0667973349607} O35 89 0.0 1
8 {} {0.491820610052 0.0905242915525 0.0583483882354} O36 90 0.0 1
8 {} {0.491820610052 0.909475708447 0.0583483882354} O37 91 0.0 1
8 {} {0.665959771526 0.196145700977 0.0824203735135} O38 92 0.0 1
8 {} {0.665959771526 0.803854299023 0.0824203735135} O39 93 0.0 1
8 {} {0.966657158913 0.329812398654 0.1526903582} O40 94 0.0 1
8 {} {0.966657158913 0.670187601346 0.1526903582} O41 95 0.0 1
8 {} {0.490563247239 0.153714947787 0.154808538092} O42 96 0.0 1
8 {} {0.490563247239 0.846285052213 0.154808538092} O43 97 0.0 1
8 {} {0.762365084457 0 0.995720026107} O44 98 0.0 1
8 {} {0.553667588387 0 0.454123878189} O45 99 0.0 1
8 {} {0.147212591248 0.148456195745 0.130799656559} O46 100 0.0 1
8 {} {0.147212591248 0.851543804255 0.130799656559} O47 101 0.0 1
8 {} {0.489807714486 0.406913459405 0.0231155999572} O48 102 0.0 1
8 {} {0.489807714486 0.593086540595 0.0231155999572} O49 103 0.0 1
8 {} {0.245630837253 0.140494342842 0.995958584594} O50 104 0.0 1
8 {} {0.245630837253 0.859505657158 0.995958584594} O51 105 0.0 1
8 {} {0.868164918459 0.17256532733 0.164844550555} O52 106 0.0 1
8 {} {0.868164918459 0.82743467267 0.164844550555} O53 107 0.0 1
8 {} {0.531359115155 0 0.262791080132} O54 108 0.0 1
1 {} {0.867040932069 0 0.00263435709554} H23 109 0.0 1
1 {} {0.745867363938 0 0.954179246793} H24 110 0.0 1
1 {} {0.607301541936 0 0.418236224695} H25 111 0.0 1
1 {} {0.456125179633 0 0.442281602999} H26 112 0.0 1
1 {} {0.183677815452 0.141186693631 0.172661114484} H27 113 0.0 1
1 {} {0.183677815452 0.858813306369 0.172661114484} H28 114 0.0 1
1 {} {0.0443992858304 0.149701793789 0.13474465809} H29 115 0.0 1
1 {} {0.0443992858304 0.850298206211 0.13474465809} H30 116 0.0 1
1 {} {0.462209270891 0.348997106547 0.0294254006216} H31 117 0.0 1
1 {} {0.462209270891 0.651002893453 0.0294254006216} H32 118 0.0 1
1 {} {0.548440103264 0.416417435885 0.0574547056396} H33 119 0.0 1
1 {} {0.548440103264 0.583582564115 0.0574547056396} H34 120 0.0 1
1 {} {0.179621813153 0.0919997765486 0.997033131856} H35 121 0.0 1
1 {} {0.179621813153 0.908000223451 0.997033131856} H36 122 0.0 1
1 {} {0.339021664195 0.117406236027 0.00391500200229} H37 123 0.0 1
1 {} {0.339021664195 0.882593763973 0.00391500200229} H38 124 0.0 1
1 {} {0.834063958177 0.116067708237 0.174118934415} H39 125 0.0 1
1 {} {0.834063958177 0.883932291763 0.174118934415} H40 126 0.0 1
1 {} {0.805412347187 0.190851557661 0.132488750565} H41 127 0.0 1
1 {} {0.805412347187 0.809148442339 0.132488750565} H42 128 0.0 1
1 {} {0.571237085567 0 0.223471625581} H43 129 0.0 1
1 {} {0.429822929189 0 0.258276907711} H44 130 0.0 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} {9.60183 16.0556 23 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.60183 0 0} {0 16.0556 0} {0 0 23}} {{0.10414681368 0 0} {0 0.062283564613 0} {0 0 0.0434782608696}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
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@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	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