#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 {} {0.69465211055 1 0.420529819334} K1 1 1
19 {} {0.30534788945 2.7e-15 0.579470180666} K2 2 1
19 {} {0.190434290166 2.9e-15 0.929177672822} K3 3 1
19 {} {0.809565709834 1 0.0708223271776} K4 4 1
19 {} {0.887512638287 0.615271053533 0.84120868254} K5 5 1
19 {} {0.49721630818 0.615271053533 0.15879131746} K6 6 1
19 {} {0.112487361713 0.384728946467 0.15879131746} K7 7 1
19 {} {0.50278369182 0.384728946467 0.84120868254} 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 {} {0.751624632831 0.500008745731 0.247485721385} Mg5 13 1
12 {} {0.748366621439 0.500008745731 0.752514278615} Mg6 14 1
12 {} {0.248375367169 0.499991254269 0.752514278615} Mg7 15 1
12 {} {0.251633378561 0.499991254269 0.247485721385} Mg8 16 1
16 {} {0.767463794419 0.65728726303 0.517244765196} S1 17 1
16 {} {0.575248942551 0.65728726303 0.482755234804} S2 18 1
16 {} {0.232536205581 0.34271273697 0.482755234804} S3 19 1
16 {} {0.424751057449 0.34271273697 0.517244765196} S4 20 1
16 {} {0.730825156628 0.343315288468 0.988594836157} S5 21 1
16 {} {0.925859554904 0.343315288468 0.0114051638432} S6 22 1
16 {} {0.269174843372 0.656684711532 0.0114051638432} S7 23 1
16 {} {0.0741404450958 0.656684711532 0.988594836157} S8 24 1
17 {} {0.210354947353 3.5e-15 0.26990812749} Cl1 25 1
17 {} {0.789645052647 1 0.73009187251} Cl2 26 1
17 {} {0.140764016099 2.6e-15 0.60395479015} Cl3 27 1
17 {} {0.859235983901 1 0.39604520985} Cl4 28 1
17 {} {0.795697614235 0.7759757353 0.134660408256} Cl5 29 1
17 {} {0.428326650465 0.7759757353 0.865339591744} Cl6 30 1
17 {} {0.204302385765 0.2240242647 0.865339591744} Cl7 31 1
17 {} {0.571673349535 0.2240242647 0.134660408256} Cl8 32 1
8 {} {0.829285666951 0.481690259123 0.91941158373} O1 33 1
8 {} {0.689024073926 0.481690259123 0.0805884162704} O2 34 1
8 {} {0.170714333049 0.518309740877 0.0805884162704} O3 35 1
8 {} {0.310975926074 0.518309740877 0.91941158373} O4 36 1
8 {} {0.81172904677 0.519426552029 0.423230209995} O5 37 1
8 {} {0.668844401201 0.519426552029 0.576769790005} O6 38 1
8 {} {0.18827095323 0.480573447971 0.576769790005} O7 39 1
8 {} {0.331155598799 0.480573447971 0.423230209995} O8 40 1
8 {} {0.756439153022 0.633530073447 0.656656121819} O9 41 1
8 {} {0.610030773531 0.633530073447 0.343343878181} O10 42 1
8 {} {0.243560846978 0.366469926553 0.343343878181} O11 43 1
8 {} {0.389969226469 0.366469926553 0.656656121819} O12 44 1
8 {} {0.660284496109 0.82126695664 0.455506428211} O13 45 1
8 {} {0.518448537252 0.82126695664 0.544493571789} O14 46 1
8 {} {0.339715503891 0.17873304336 0.544493571789} O15 47 1
8 {} {0.481551462748 0.17873304336 0.455506428211} O16 48 1
8 {} {0.977964356233 0.180982347551 0.950916663556} O17 49 1
8 {} {0.841053286216 0.180982347551 0.0490833364437} O18 50 1
8 {} {0.0220356437673 0.819017652449 0.0490833364437} O19 51 1
8 {} {0.158946713784 0.819017652449 0.950916663556} O20 52 1
8 {} {0.892956121105 0.368663988985 0.154585441281} O21 53 1
8 {} {0.73837988991 0.368663988985 0.845414558719} O22 54 1
8 {} {0.107043878895 0.631336011015 0.845414558719} O23 55 1
8 {} {0.26162011009 0.631336011015 0.154585441281} O24 56 1
8 {} {0.838311723131 0.666231614818 0.530283228369} O25 57 1
8 {} {0.495456662052 0.666231614818 0.469716771631} O26 58 1
8 {} {0.161688276869 0.333768385182 0.469716771631} O27 59 1
8 {} {0.504543337948 0.333768385182 0.530283228369} O28 60 1
8 {} {0.00378002102734 0.335506890526 0.014975721158} O29 61 1
8 {} {0.660713088447 0.335506890526 0.985024278842} O30 62 1
8 {} {0.996219978973 0.664493109474 0.985024278842} O31 63 1
8 {} {0.339286911553 0.664493109474 0.014975721158} O32 64 1
8 {} {0.0482715448725 9.2e-15 0.202201343804} O33 65 1
8 {} {0.951728455127 1 0.797798656196} O34 66 1
8 {} {0.535351215932 1.2e-15 0.7057750786} O35 67 1
8 {} {0.464648784068 1 0.2942249214} O36 68 1
8 {} {0.0427402973685 0.340612224552 0.642613537033} O37 69 1
8 {} {0.61664746808 0.340612224552 0.357386462967} O38 70 1
8 {} {0.957259702632 0.659387775448 0.357386462967} O39 71 1
8 {} {0.38335253192 0.659387775448 0.642613537033} O40 72 1
8 {} {0.671041298911 0.727880088821 0.179078850423} O41 73 1
8 {} {0.601078612268 0.727880088821 0.820921149577} O42 74 1
8 {} {0.328958701089 0.272119911179 0.820921149577} O43 75 1
8 {} {0.398921387732 0.272119911179 0.179078850423} O44 76 1
8 {} {0.891446846293 0.271254675589 0.675303085271} O45 77 1
8 {} {0.837298478118 0.271254675589 0.324696914729} O46 78 1
8 {} {0.108553153707 0.728745324411 0.324696914729} O47 79 1
8 {} {0.162701521882 0.728745324411 0.675303085271} O48 80 1
8 {} {0.0101411772139 0.374448506002 0.337238491849} O49 81 1
8 {} {0.615410316784 0.374448506002 0.662761508151} O50 82 1
8 {} {0.989858822786 0.625551493998 0.662761508151} O51 83 1
8 {} {0.384589683216 0.625551493998 0.337238491849} O52 84 1
8 {} {0.655159240056 1 0.84401403988} O53 85 1
8 {} {0.344840759944 1.3e-15 0.15598596012} O54 86 1
1 {} {0.0979055505157 1.11e-14 0.219766189139} H1 87 1
1 {} {0.902094449484 1 0.780233810861} H2 88 1
1 {} {0.0316683506145 9.5e-15 0.293476510614} H3 89 1
1 {} {0.968331649385 1 0.706523489386} H4 90 1
1 {} {0.583335036157 0 0.749186542315} H5 91 1
1 {} {0.416664963843 0 0.250813457685} H6 92 1
1 {} {0.508900636971 6e-16 0.784920420128} H7 93 1
1 {} {0.491099363029 1 0.215079579872} H8 94 1
1 {} {0.0958567355461 0.303281543302 0.720484933955} H9 95 1
1 {} {0.600861721152 0.303281543302 0.279515066045} H10 96 1
1 {} {0.904143264454 0.696718456698 0.279515066045} H11 97 1
1 {} {0.399138278848 0.696718456698 0.720484933955} H12 98 1
1 {} {0.0648711577194 0.240506497407 0.617053643462} H13 99 1
1 {} {0.694622344874 0.240506497407 0.382946356538} H14 100 1
1 {} {0.935128842281 0.759493502593 0.382946356538} H15 101 1
1 {} {0.305377655126 0.759493502593 0.617053643462} H16 102 1
1 {} {0.716492645133 0.722931795594 0.136347568518} H17 103 1
1 {} {0.560575559273 0.722931795594 0.863652431482} H18 104 1
1 {} {0.283507354867 0.277068204406 0.863652431482} H19 105 1
1 {} {0.439424440727 0.277068204406 0.136347568518} H20 106 1
1 {} {0.656293964821 0.783119975316 0.269824432956} H21 107 1
1 {} {0.560586069863 0.783119975316 0.730175567044} H22 108 1
1 {} {0.343706035179 0.216880024684 0.730175567044} H23 109 1
1 {} {0.439413930137 0.216880024684 0.269824432956} H24 110 1
1 {} {0.927962140102 0.259913713108 0.603844945826} H25 111 1
1 {} {0.81212414679 0.259913713108 0.396155054174} H26 112 1
1 {} {0.0720378598979 0.740086286892 0.396155054174} H27 113 1
1 {} {0.18787585321 0.740086286892 0.603844945826} H28 114 1
1 {} {0.942441460376 0.210700599477 0.75853142705} H29 115 1
1 {} {0.846857940146 0.210700599477 0.24146857295} H30 116 1
1 {} {0.0575585396237 0.789299400523 0.24146857295} H31 117 1
1 {} {0.153142059854 0.789299400523 0.75853142705} H32 118 1
1 {} {0.0751409728892 0.251975949162 0.328224155432} H33 119 1
1 {} {0.672883077949 0.251975949162 0.671775844568} H34 120 1
1 {} {0.924859027111 0.748024050838 0.671775844568} H35 121 1
1 {} {0.327116922051 0.748024050838 0.328224155432} H36 122 1
1 {} {0.952274499819 0.401153607529 0.286760692953} H37 123 1
1 {} {0.646571882652 0.401153607529 0.713239307047} H38 124 1
1 {} {0.0477255001811 0.598846392471 0.713239307047} H39 125 1
1 {} {0.353428117348 0.598846392471 0.286760692953} H40 126 1
1 {} {0.701349639153 1 0.814194048616} H41 127 1
1 {} {0.298650360847 8e-16 0.185805951384} H42 128 1
1 {} {0.658729782219 1 0.946386496997} H43 129 1
1 {} {0.341270217781 2.3e-15 0.0536135030025} 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} {19.9007599129 12.7787881456 9.63057486675 94.8255834003 96.2020422712 38.8616019326} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.8994341 5.27135e-11 -0.2297120173} {9.949717053 8.017940205 -0.1148560136} {-0.9298539281 -2.75032e-11 9.58558}} {{0.0503090212207 0 0.00120562206491} {-0.0623601557688 0.124720311506 0} {0.00488025148183 0 0.104440321025}}
@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
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24 2 0 0
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29 2 0 0
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63 2 0 0
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55 15 0 0
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78 15 0 0
36 16 0 0
40 16 0 0
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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
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43 19 0 0
47 19 0 0
59 19 0 0
33 20 0 0
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53 20 0 0
61 20 0 0
32 21 0 0
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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
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6 56 0 {0 0 0} 0
7 0 59 {0 1 0} 0
8 2 1 {0 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