#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 {} {0.695046420026 0 0.420619600557} K1 1 1
19 {} {0.304953579974 0 0.579380399443} K2 2 1
19 {} {0.19036853421 0 0.929345073567} K3 3 1
19 {} {0.80963146579 0 0.0706549264333} K4 4 1
19 {} {0.887144512433 0.616016661169 0.841393664582} K5 5 1
19 {} {0.496838826398 0.616016661169 0.158606335418} K6 6 1
19 {} {0.112855487567 0.383983338831 0.158606335418} K7 7 1
19 {} {0.503161173602 0.383983338831 0.841393664582} 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 {} {0.751285478552 0.500669551414 0.247029930359} Mg5 13 1
12 {} {0.748044970034 0.500669551414 0.752970069641} Mg6 14 1
12 {} {0.248714521448 0.499330448586 0.752970069641} Mg7 15 1
12 {} {0.251955029966 0.499330448586 0.247029930359} Mg8 16 1
16 {} {0.767241011945 0.657761997821 0.517302622013} S1 17 1
16 {} {0.574996990234 0.657761997821 0.482697377987} S2 18 1
16 {} {0.232758988055 0.342238002179 0.482697377987} S3 19 1
16 {} {0.425003009766 0.342238002179 0.517302622013} S4 20 1
16 {} {0.730784652802 0.343313385035 0.988492578795} S5 21 1
16 {} {0.925901962163 0.343313385035 0.0115074212049} S6 22 1
16 {} {0.269215347198 0.656686614965 0.0115074212049} S7 23 1
16 {} {0.074098037837 0.656686614965 0.988492578795} S8 24 1
17 {} {0.209617866985 0 0.269878107555} Cl1 25 1
17 {} {0.790382133015 0 0.730121892445} Cl2 26 1
17 {} {0.140656361712 0 0.604006728013} Cl3 27 1
17 {} {0.859343638288 0 0.395993271987} Cl4 28 1
17 {} {0.795945454234 0.775987933435 0.13487569115} Cl5 29 1
17 {} {0.42806661233 0.775987933435 0.86512430885} Cl6 30 1
17 {} {0.204054545766 0.224012066565 0.86512430885} Cl7 31 1
17 {} {0.57193338767 0.224012066565 0.13487569115} Cl8 32 1
8 {} {0.828865520774 0.482287189097 0.920041945986} O1 33 1
8 {} {0.688847290129 0.482287189097 0.0799580540139} O2 34 1
8 {} {0.171134479226 0.517712810903 0.0799580540139} O3 35 1
8 {} {0.311152709871 0.517712810903 0.920041945986} O4 36 1
8 {} {0.811948513203 0.51908721485 0.423709203594} O5 37 1
8 {} {0.668964271947 0.51908721485 0.576290796406} O6 38 1
8 {} {0.188051486797 0.48091278515 0.576290796406} O7 39 1
8 {} {0.331035728053 0.48091278515 0.423709203594} O8 40 1
8 {} {0.755648743584 0.635197816146 0.657405664513} O9 41 1
8 {} {0.609153440271 0.635197816146 0.342594335487} O10 42 1
8 {} {0.244351256416 0.364802183854 0.342594335487} O11 43 1
8 {} {0.390846559729 0.364802183854 0.657405664513} O12 44 1
8 {} {0.660286971992 0.821439942685 0.454764664443} O13 45 1
8 {} {0.518273085324 0.821439942685 0.545235335557} O14 46 1
8 {} {0.339713028008 0.178560057315 0.545235335557} O15 47 1
8 {} {0.481726914676 0.178560057315 0.454764664443} O16 48 1
8 {} {0.978164693764 0.180961964775 0.950735173919} O17 49 1
8 {} {0.840873341461 0.180961964775 0.0492648260811} O18 50 1
8 {} {0.0218353062358 0.819038035225 0.0492648260811} O19 51 1
8 {} {0.159126658539 0.819038035225 0.950735173919} O20 52 1
8 {} {0.893331653228 0.368181301257 0.155293179047} O21 53 1
8 {} {0.738487045514 0.368181301257 0.844706820953} O22 54 1
8 {} {0.106668346772 0.631818698743 0.844706820953} O23 55 1
8 {} {0.261512954486 0.631818698743 0.155293179047} O24 56 1
8 {} {0.838126641728 0.666673807929 0.529948213159} O25 57 1
8 {} {0.495199550342 0.666673807929 0.470051786841} O26 58 1
8 {} {0.161873358272 0.333326192071 0.470051786841} O27 59 1
8 {} {0.504800449658 0.333326192071 0.529948213159} O28 60 1
8 {} {0.003692438826 0.335833448205 0.0146437935054} O29 61 1
8 {} {0.660474112969 0.335833448205 0.985356206495} O30 62 1
8 {} {0.996307561174 0.664166551795 0.985356206495} O31 63 1
8 {} {0.339525887031 0.664166551795 0.0146437935054} O32 64 1
8 {} {0.0473617892714 0 0.203491976936} O33 65 1
8 {} {0.952638210729 0 0.796508023064} O34 66 1
8 {} {0.535666916727 0 0.705984776035} O35 67 1
8 {} {0.464333083273 0 0.294015223965} O36 68 1
8 {} {0.042179008994 0.34061308458 0.642795901827} O37 69 1
8 {} {0.617207906426 0.34061308458 0.357204098173} O38 70 1
8 {} {0.957820991006 0.65938691542 0.357204098173} O39 71 1
8 {} {0.382792093574 0.65938691542 0.642795901827} O40 72 1
8 {} {0.670918851421 0.728155098021 0.177853597239} O41 73 1
8 {} {0.600926050558 0.728155098021 0.822146402761} O42 74 1
8 {} {0.329081148579 0.271844901979 0.822146402761} O43 75 1
8 {} {0.399073949442 0.271844901979 0.177853597239} O44 76 1
8 {} {0.891086661696 0.273326674007 0.673392468061} O45 77 1
8 {} {0.835586664297 0.273326674007 0.326607531939} O46 78 1
8 {} {0.108913338304 0.726673325993 0.326607531939} O47 79 1
8 {} {0.164413335703 0.726673325993 0.673392468061} O48 80 1
8 {} {0.00998889178654 0.374694273536 0.336971957453} O49 81 1
8 {} {0.615316834678 0.374694273536 0.663028042547} O50 82 1
8 {} {0.990011108213 0.625305726464 0.663028042547} O51 83 1
8 {} {0.384683165322 0.625305726464 0.336971957453} O52 84 1
8 {} {0.655546004146 0 0.844060348161} O53 85 1
8 {} {0.344453995854 0 0.155939651839} O54 86 1
1 {} {0.0969421405681 0 0.221682412697} H1 87 1
1 {} {0.903057859432 0 0.778317587303} H2 88 1
1 {} {0.0303616575438 0 0.294708951192} H3 89 1
1 {} {0.969638342456 0 0.705291048808} H4 90 1
1 {} {0.583619904047 0 0.749481833066} H5 91 1
1 {} {0.416380095953 0 0.250518166934} H6 92 1
1 {} {0.509247332768 0 0.785469459787} H7 93 1
1 {} {0.490752667232 0 0.214530540213} H8 94 1
1 {} {0.0950899543087 0.303582875052 0.720958486212} H9 95 1
1 {} {0.60132717064 0.303582875052 0.279041513788} H10 96 1
1 {} {0.904910045691 0.696417124948 0.279041513788} H11 97 1
1 {} {0.39867282936 0.696417124948 0.720958486212} H12 98 1
1 {} {0.0648788926785 0.239976125303 0.61708365255} H13 99 1
1 {} {0.695144982018 0.239976125303 0.38291634745} H14 100 1
1 {} {0.935121107322 0.760023874697 0.38291634745} H15 101 1
1 {} {0.304855017982 0.760023874697 0.61708365255} H16 102 1
1 {} {0.716438248556 0.722725068344 0.134146238046} H17 103 1
1 {} {0.5608366831 0.722725068344 0.865853761954} H18 104 1
1 {} {0.283561751444 0.277274931656 0.865853761954} H19 105 1
1 {} {0.4391633169 0.277274931656 0.134146238046} H20 106 1
1 {} {0.656851927869 0.78313649907 0.268656378733} H21 107 1
1 {} {0.560011573061 0.78313649907 0.731343621267} H22 108 1
1 {} {0.343148072131 0.21686350093 0.731343621267} H23 109 1
1 {} {0.439988426939 0.21686350093 0.268656378733} H24 110 1
1 {} {0.925301501463 0.265624051617 0.600301213458} H25 111 1
1 {} {0.809074446919 0.265624051617 0.399698786542} H26 112 1
1 {} {0.0746984985367 0.734375948383 0.399698786542} H27 113 1
1 {} {0.190925553081 0.734375948383 0.600301213458} H28 114 1
1 {} {0.943604193137 0.211374640088 0.755127748968} H29 115 1
1 {} {0.845021166775 0.211374640088 0.244872251032} H30 116 1
1 {} {0.056395806863 0.788625359912 0.244872251032} H31 117 1
1 {} {0.154978833225 0.788625359912 0.755127748968} H32 118 1
1 {} {0.0748861941427 0.25206334093 0.328041132823} H33 119 1
1 {} {0.673050464927 0.25206334093 0.671958867177} H34 120 1
1 {} {0.925113805857 0.74793665907 0.671958867177} H35 121 1
1 {} {0.326949535073 0.74793665907 0.328041132823} H36 122 1
1 {} {0.951972599761 0.401690339376 0.286544580293} H37 123 1
1 {} {0.646337060864 0.401690339376 0.713455419707} H38 124 1
1 {} {0.0480274002394 0.598309660624 0.713455419707} H39 125 1
1 {} {0.353662939136 0.598309660624 0.286544580293} H40 126 1
1 {} {0.70185238586 0 0.814371304612} H41 127 1
1 {} {0.29814761414 0 0.185628695388} H42 128 1
1 {} {0.658946874737 0 0.946675996969} H43 129 1
1 {} {0.341053125263 0 0.0533240030311} 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} {19.8850188099 12.7686266559 9.60541673407 94.7162599595 96.0612993342 38.8613027663} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.88397805 0 -0.2034452639} {9.941989027 8.011512552 -0.1017226319} {-0.9164816807 0 9.561594635}} {{0.0503411170444 0 0.00107112487332} {-0.0624101874466 0.124820374868 0} {0.00482521099444 0 0.104687733013}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
3 0 0 0
28 0 0 0
31 0 0 0
44 0 0 0
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56 0 0 0
59 0 0 0
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29 1 0 0
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57 1 0 0
58 1 0 0
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33 20 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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7 2 1 {0 0 0} 0
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10 45 1 {0 1 0} 0
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181 122 80 {1 0 0} 0
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@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