#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 {} {0.694658348146 0 0.420524674523} K1 1 1
19 {} {0.305341651854 0 0.579475325477} K2 2 1
19 {} {0.190430962388 0 0.929220766464} K3 3 1
19 {} {0.809569037612 0 0.0707792335362} K4 4 1
19 {} {0.887526413189 0.615264709519 0.841223417777} K5 5 1
19 {} {0.497208877292 0.615264709519 0.158776582223} K6 6 1
19 {} {0.112473586811 0.384735290481 0.158776582223} K7 7 1
19 {} {0.502791122708 0.384735290481 0.841223417777} 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 {} {0.751545712533 0.500273953898 0.247416854706} Mg5 13 1
12 {} {0.74818033357 0.500273953898 0.752583145294} Mg6 14 1
12 {} {0.248454287467 0.499726046102 0.752583145294} Mg7 15 1
12 {} {0.25181966643 0.499726046102 0.247416854706} Mg8 16 1
16 {} {0.767487339877 0.657218896076 0.51728166486} S1 17 1
16 {} {0.575293754047 0.657218896076 0.48271833514} S2 18 1
16 {} {0.232512660123 0.342781103924 0.48271833514} S3 19 1
16 {} {0.424706245953 0.342781103924 0.51728166486} S4 20 1
16 {} {0.73086348271 0.343199069796 0.988625235744} S5 21 1
16 {} {0.925937447494 0.343199069796 0.0113747642561} S6 22 1
16 {} {0.26913651729 0.656800930204 0.0113747642561} S7 23 1
16 {} {0.0740625525063 0.656800930204 0.988625235744} S8 24 1
17 {} {0.210304494696 0 0.269955741967} Cl1 25 1
17 {} {0.789695505304 0 0.730044258033} Cl2 26 1
17 {} {0.140801665825 0 0.604005684329} Cl3 27 1
17 {} {0.859198334175 0 0.395994315671} Cl4 28 1
17 {} {0.79568292786 0.776001228914 0.134608190134} Cl5 29 1
17 {} {0.428315843226 0.776001228914 0.865391809866} Cl6 30 1
17 {} {0.20431707214 0.223998771086 0.865391809866} Cl7 31 1
17 {} {0.571684156774 0.223998771086 0.134608190134} Cl8 32 1
8 {} {0.829268258001 0.481691480703 0.919595922507} O1 33 1
8 {} {0.689040261296 0.481691480703 0.0804040774932} O2 34 1
8 {} {0.170731741999 0.518308519297 0.0804040774932} O3 35 1
8 {} {0.310959738704 0.518308519297 0.919595922507} O4 36 1
8 {} {0.811806402509 0.519335614801 0.4231878454} O5 37 1
8 {} {0.66885798269 0.519335614801 0.5768121546} O6 38 1
8 {} {0.188193597491 0.480664385199 0.5768121546} O7 39 1
8 {} {0.33114201731 0.480664385199 0.4231878454} O8 40 1
8 {} {0.756434048568 0.633628804592 0.6567730399} O9 41 1
8 {} {0.60993713684 0.633628804592 0.3432269601} O10 42 1
8 {} {0.243565951432 0.366371195408 0.3432269601} O11 43 1
8 {} {0.39006286316 0.366371195408 0.6567730399} O12 44 1
8 {} {0.660322326946 0.821247348034 0.455598529434} O13 45 1
8 {} {0.51843032502 0.821247348034 0.544401470566} O14 46 1
8 {} {0.339677673054 0.178752651966 0.544401470566} O15 47 1
8 {} {0.48156967498 0.178752651966 0.455598529434} O16 48 1
8 {} {0.977997801061 0.180899085517 0.950864371874} O17 49 1
8 {} {0.841103113421 0.180899085517 0.0491356281264} O18 50 1
8 {} {0.0220021989386 0.819100914483 0.0491356281264} O19 51 1
8 {} {0.158896886579 0.819100914483 0.950864371874} O20 52 1
8 {} {0.892934115582 0.36874748608 0.15446234336} O21 53 1
8 {} {0.738318398338 0.36874748608 0.84553765664} O22 54 1
8 {} {0.107065884418 0.63125251392 0.84553765664} O23 55 1
8 {} {0.261681601662 0.63125251392 0.15446234336} O24 56 1
8 {} {0.838266689271 0.666267683832 0.530283045405} O25 57 1
8 {} {0.495465616896 0.666267683832 0.469716954595} O26 58 1
8 {} {0.161733310729 0.333732316168 0.469716954595} O27 59 1
8 {} {0.504534383104 0.333732316168 0.530283045405} O28 60 1
8 {} {0.00378924760728 0.335517591192 0.0150631061159} O29 61 1
8 {} {0.660693161201 0.335517591192 0.984936893884} O30 62 1
8 {} {0.996210752393 0.664482408808 0.984936893884} O31 63 1
8 {} {0.339306838799 0.664482408808 0.0150631061159} O32 64 1
8 {} {0.0482577057517 0 0.2022296667} O33 65 1
8 {} {0.951742294248 0 0.7977703333} O34 66 1
8 {} {0.53536743097 0 0.705715099442} O35 67 1
8 {} {0.46463256903 0 0.294284900558} O36 68 1
8 {} {0.0427175913856 0.340641282898 0.642661863489} O37 69 1
8 {} {0.616641115717 0.340641282898 0.357338136511} O38 70 1
8 {} {0.957282408614 0.659358717102 0.357338136511} O39 71 1
8 {} {0.383358884283 0.659358717102 0.642661863489} O40 72 1
8 {} {0.671081445887 0.727770564574 0.179089710787} O41 73 1
8 {} {0.601147989539 0.727770564574 0.820910289213} O42 74 1
8 {} {0.328918554113 0.272229435426 0.820910289213} O43 75 1
8 {} {0.398852010461 0.272229435426 0.179089710787} O44 76 1
8 {} {0.891483024046 0.271250223955 0.675257076523} O45 77 1
8 {} {0.837266761999 0.271250223955 0.324742923477} O46 78 1
8 {} {0.108516975954 0.728749776045 0.324742923477} O47 79 1
8 {} {0.162733238001 0.728749776045 0.675257076523} O48 80 1
8 {} {0.0101343887812 0.374377973468 0.337208033593} O49 81 1
8 {} {0.615487647751 0.374377973468 0.662791966407} O50 82 1
8 {} {0.989865611219 0.625622026532 0.662791966407} O51 83 1
8 {} {0.384512352249 0.625622026532 0.337208033593} O52 84 1
8 {} {0.655208893196 0 0.844006133862} O53 85 1
8 {} {0.344791106804 0 0.155993866138} O54 86 1
1 {} {0.0978449202194 0 0.219878762753} H1 87 1
1 {} {0.902155079781 0 0.780121237247} H2 88 1
1 {} {0.0316430770021 0 0.293438001945} H3 89 1
1 {} {0.968356922998 0 0.706561998055} H4 90 1
1 {} {0.583291694004 0 0.749255730685} H5 91 1
1 {} {0.416708305996 0 0.250744269315} H6 92 1
1 {} {0.508976608658 0 0.784892572226} H7 93 1
1 {} {0.491023391342 0 0.215107427774} H8 94 1
1 {} {0.0958571950998 0.303325107436 0.72051273835} H9 95 1
1 {} {0.600817697464 0.303325107436 0.27948726165} H10 96 1
1 {} {0.9041428049 0.696674892564 0.27948726165} H11 97 1
1 {} {0.399182302536 0.696674892564 0.72051273835} H12 98 1
1 {} {0.0648726074281 0.240524969174 0.617091556861} H13 99 1
1 {} {0.694602423398 0.240524969174 0.382908443139} H14 100 1
1 {} {0.935127392572 0.759475030826 0.382908443139} H15 101 1
1 {} {0.305397576602 0.759475030826 0.617091556861} H16 102 1
1 {} {0.71646892822 0.722932337081 0.136363258295} H17 103 1
1 {} {0.560598744699 0.722932337081 0.863636741705} H18 104 1
1 {} {0.28353107178 0.277067662919 0.863636741705} H19 105 1
1 {} {0.439401255301 0.277067662919 0.136363258295} H20 106 1
1 {} {0.656349393859 0.783037644326 0.26976697696} H21 107 1
1 {} {0.560612971815 0.783037644326 0.73023302304} H22 108 1
1 {} {0.343650606141 0.216962355674 0.73023302304} H23 109 1
1 {} {0.439387028185 0.216962355674 0.26976697696} H24 110 1
1 {} {0.927908168868 0.260029009229 0.603725427602} H25 111 1
1 {} {0.812062821904 0.260029009229 0.396274572398} H26 112 1
1 {} {0.0720918311325 0.739970990771 0.396274572398} H27 113 1
1 {} {0.187937178096 0.739970990771 0.603725427602} H28 114 1
1 {} {0.942463243764 0.210725447496 0.758464051149} H29 115 1
1 {} {0.84681130874 0.210725447496 0.241535948851} H30 116 1
1 {} {0.0575367562364 0.789274552504 0.241535948851} H31 117 1
1 {} {0.15318869126 0.789274552504 0.758464051149} H32 118 1
1 {} {0.0751600365199 0.251962709951 0.328247834959} H33 119 1
1 {} {0.672877253529 0.251962709951 0.671752165041} H34 120 1
1 {} {0.92483996348 0.748037290049 0.671752165041} H35 121 1
1 {} {0.327122746471 0.748037290049 0.328247834959} H36 122 1
1 {} {0.952274393072 0.401122606661 0.286790713521} H37 123 1
1 {} {0.646602990267 0.401122606661 0.713209286479} H38 124 1
1 {} {0.0477256069277 0.598877393339 0.713209286479} H39 125 1
1 {} {0.353397009733 0.598877393339 0.286790713521} H40 126 1
1 {} {0.701386443699 0 0.814146359636} H41 127 1
1 {} {0.298613556301 0 0.185853640364} H42 128 1
1 {} {0.658757904079 0 0.946351535551} H43 129 1
1 {} {0.341242095921 0 0.0536484644495} 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} {19.9055516711 12.7811205826 9.63276404692 94.8182330654 96.1922186445 38.8574600423} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.90424533 0 -0.2280464278} {9.952122667 8.018684211 -0.1140232139} {-0.9292503774 0 9.587837969}} {{0.0502963887255 0 0.00119629804104} {-0.0623543697375 0.12470873945 0} {0.0048747108948 0 0.104414745393}}
@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
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45 1 0 0
46 1 0 0
57 1 0 0
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38 18 0 0
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33 20 0 0
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53 20 0 0
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121 83 0 0
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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
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187 122 80 {1 0 0} 0
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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