#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 {} {0.694474021057 0 0.424459505216} K1 1 1
19 {} {0.305525978943 0 0.575540494784} K2 2 1
19 {} {0.18877526598 0 0.91517200099} K3 3 1
19 {} {0.81122473402 0 0.0848279990096} K4 4 1
19 {} {0.88433078484 0.619127019383 0.847619999669} K5 5 1
19 {} {0.496542195777 0.619127019383 0.152380000331} K6 6 1
19 {} {0.11566921516 0.380872980617 0.152380000331} K7 7 1
19 {} {0.503457804223 0.380872980617 0.847619999669} 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 {} {0.750404381709 0.49925937093 0.249205030214} Mg5 13 1
12 {} {0.750336247361 0.49925937093 0.750794969786} Mg6 14 1
12 {} {0.249595618291 0.50074062907 0.750794969786} Mg7 15 1
12 {} {0.249663752639 0.50074062907 0.249205030214} Mg8 16 1
16 {} {0.767157560634 0.66226614048 0.517114512961} S1 17 1
16 {} {0.570576298886 0.66226614048 0.482885487039} S2 18 1
16 {} {0.232842439366 0.33773385952 0.482885487039} S3 19 1
16 {} {0.429423701114 0.33773385952 0.517114512961} S4 20 1
16 {} {0.731711181767 0.336815078836 0.984232104324} S5 21 1
16 {} {0.931473739397 0.336815078836 0.0157678956757} S6 22 1
16 {} {0.268288818233 0.663184921164 0.0157678956757} S7 23 1
16 {} {0.0685262606033 0.663184921164 0.984232104324} S8 24 1
17 {} {0.21087555057 0 0.262085341352} Cl1 25 1
17 {} {0.78912444943 0 0.737914658648} Cl2 26 1
17 {} {0.129956480473 0 0.580688292736} Cl3 27 1
17 {} {0.870043519527 0 0.419311707264} Cl4 28 1
17 {} {0.791298846201 0.782399531094 0.13823722717} Cl5 29 1
17 {} {0.426301622705 0.782399531094 0.86176277283} Cl6 30 1
17 {} {0.208701153799 0.217600468906 0.86176277283} Cl7 31 1
17 {} {0.573698377295 0.217600468906 0.13823722717} Cl8 32 1
8 {} {0.83453478385 0.473268447127 0.920890575695} O1 33 1
8 {} {0.692196759024 0.473268447127 0.0791094243055} O2 34 1
8 {} {0.16546521615 0.526731552873 0.0791094243055} O3 35 1
8 {} {0.307803240976 0.526731552873 0.920890575695} O4 36 1
8 {} {0.812221292096 0.524048401408 0.421097052575} O5 37 1
8 {} {0.663730316496 0.524048401408 0.578902947425} O6 38 1
8 {} {0.187778707904 0.475951598592 0.578902947425} O7 39 1
8 {} {0.336269683504 0.475951598592 0.421097052575} O8 40 1
8 {} {0.757042464927 0.636884828344 0.660925595376} O9 41 1
8 {} {0.606072706729 0.636884828344 0.339074404624} O10 42 1
8 {} {0.242957535073 0.363115171656 0.339074404624} O11 43 1
8 {} {0.393927293271 0.363115171656 0.660925595376} O12 44 1
8 {} {0.658955455607 0.82625143972 0.454876819298} O13 45 1
8 {} {0.514793104673 0.82625143972 0.545123180702} O14 46 1
8 {} {0.341044544393 0.17374856028 0.545123180702} O15 47 1
8 {} {0.485206895327 0.17374856028 0.454876819298} O16 48 1
8 {} {0.98563758609 0.170745810139 0.963877061072} O17 49 1
8 {} {0.843616613771 0.170745810139 0.0361229389275} O18 50 1
8 {} {0.0143624139102 0.829254189861 0.0361229389275} O19 51 1
8 {} {0.156383386229 0.829254189861 0.963877061072} O20 52 1
8 {} {0.89613530588 0.367685134098 0.163313198938} O21 53 1
8 {} {0.736179550022 0.367685134098 0.836686801062} O22 54 1
8 {} {0.10386469412 0.632314865902 0.836686801062} O23 55 1
8 {} {0.263820449978 0.632314865902 0.163313198938} O24 56 1
8 {} {0.837373000593 0.67471038547 0.530225723612} O25 57 1
8 {} {0.487916613937 0.67471038547 0.469774276388} O26 58 1
8 {} {0.162626999407 0.32528961453 0.469774276388} O27 59 1
8 {} {0.512083386063 0.32528961453 0.530225723612} O28 60 1
8 {} {0.00953579049592 0.330807657898 0.0157433895331} O29 61 1
8 {} {0.659656561606 0.330807657898 0.984256610467} O30 62 1
8 {} {0.990464209504 0.669192342102 0.984256610467} O31 63 1
8 {} {0.340343438394 0.669192342102 0.0157433895331} O32 64 1
8 {} {0.0529727725986 0 0.245622236223} O33 65 1
8 {} {0.947027227401 0 0.754377763777} O34 66 1
8 {} {0.532969128007 0 0.713415405788} O35 67 1
8 {} {0.467030871993 0 0.286584594212} O36 68 1
8 {} {0.035975703795 0.34551660702 0.650732028472} O37 69 1
8 {} {0.618507689185 0.34551660702 0.349267971528} O38 70 1
8 {} {0.964024296205 0.65448339298 0.349267971528} O39 71 1
8 {} {0.381492310815 0.65448339298 0.650732028472} O40 72 1
8 {} {0.668281468562 0.727102158942 0.170086970017} O41 73 1
8 {} {0.604616372496 0.727102158942 0.829913029983} O42 74 1
8 {} {0.331718531438 0.272897841058 0.829913029983} O43 75 1
8 {} {0.395383627504 0.272897841058 0.170086970017} O44 76 1
8 {} {0.884838378197 0.271022988078 0.662983324741} O45 77 1
8 {} {0.844138643726 0.271022988078 0.337016675259} O46 78 1
8 {} {0.115161621803 0.728977011922 0.337016675259} O47 79 1
8 {} {0.155861356274 0.728977011922 0.662983324741} O48 80 1
8 {} {0.0121229989147 0.36988315824 0.338989668444} O49 81 1
8 {} {0.617993842845 0.36988315824 0.661010331556} O50 82 1
8 {} {0.987877001085 0.63011684176 0.661010331556} O51 83 1
8 {} {0.382006157155 0.63011684176 0.338989668444} O52 84 1
8 {} {0.653038480099 0 0.850027706444} O53 85 1
8 {} {0.346961519901 0 0.149972293556} O54 86 1
1 {} {0.101202363056 0 0.220373951855} H1 87 1
1 {} {0.898797636944 0 0.779626048145} H2 88 1
1 {} {0.0614240130636 0 0.351510693997} H3 89 1
1 {} {0.938575986936 0 0.648489306003} H4 90 1
1 {} {0.581946413411 0 0.758263691932} H5 91 1
1 {} {0.418053586589 0 0.241736308068} H6 92 1
1 {} {0.506445968409 0 0.79592678935} H7 93 1
1 {} {0.493554031591 0 0.20407321065} H8 94 1
1 {} {0.0937924832556 0.30177138879 0.726435181394} H9 95 1
1 {} {0.604436127954 0.30177138879 0.273564818606} H10 96 1
1 {} {0.906207516744 0.69822861121 0.273564818606} H11 97 1
1 {} {0.395563872046 0.69822861121 0.726435181394} H12 98 1
1 {} {0.0554627627506 0.248608011961 0.618431122964} H13 99 1
1 {} {0.695929225289 0.248608011961 0.381568877036} H14 100 1
1 {} {0.944537237249 0.751391988039 0.381568877036} H15 101 1
1 {} {0.304070774711 0.751391988039 0.618431122964} H16 102 1
1 {} {0.715530037062 0.723526140341 0.132227006144} H17 103 1
1 {} {0.560943812596 0.723526140341 0.867772993856} H18 104 1
1 {} {0.284469962938 0.276473859659 0.867772993856} H19 105 1
1 {} {0.439056187404 0.276473859659 0.132227006144} H20 106 1
1 {} {0.648736315914 0.786108499783 0.26248036385} H21 107 1
1 {} {0.565155184303 0.786108499783 0.73751963615} H22 108 1
1 {} {0.351263684086 0.213891500217 0.73751963615} H23 109 1
1 {} {0.434844815697 0.213891500217 0.26248036385} H24 110 1
1 {} {0.948929865891 0.21983840732 0.619785237761} H25 111 1
1 {} {0.831231736789 0.21983840732 0.380214762239} H26 112 1
1 {} {0.0510701341094 0.78016159268 0.380214762239} H27 113 1
1 {} {0.168768263211 0.78016159268 0.619785237761} H28 114 1
1 {} {0.909865420633 0.182662804298 0.720281358727} H29 115 1
1 {} {0.907471765069 0.182662804298 0.279718641273} H30 116 1
1 {} {0.0901345793675 0.817337195702 0.279718641273} H31 117 1
1 {} {0.0925282349305 0.817337195702 0.720281358727} H32 118 1
1 {} {0.0792817193987 0.247362358736 0.328027771728} H33 119 1
1 {} {0.673355921865 0.247362358736 0.671972228272} H34 120 1
1 {} {0.920718280601 0.752637641264 0.671972228272} H35 121 1
1 {} {0.326644078135 0.752637641264 0.328027771728} H36 122 1
1 {} {0.954502087488 0.392844778075 0.288349235796} H37 123 1
1 {} {0.652653134437 0.392844778075 0.711650764204} H38 124 1
1 {} {0.0454979125119 0.607155221925 0.711650764204} H39 125 1
1 {} {0.347346865563 0.607155221925 0.288349235796} H40 126 1
1 {} {0.700116908567 0 0.81885742023} H41 127 1
1 {} {0.299883091433 0 0.18114257977} H42 128 1
1 {} {0.656882659612 0 0.95550210401} H43 129 1
1 {} {0.343117340388 0 0.0444978959898} 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} {19.5504117768 12.607851961 9.37006980432 94.4899734312 95.7950217481 39.1653265235} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.54983492 0 -0.1501840264} {9.774917461 7.962617716 -0.07509201322} {-0.8744547209 0 9.329176656}} {{0.0511881861342 0 0.000824043555097} {-0.0627934201897 0.125586840367 0} {0.00479803874124 0 0.107267835703}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
3 0 0 0
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44 0 0 0
47 0 0 0
56 0 0 0
59 0 0 0
2 1 0 0
29 1 0 0
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45 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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14 5 2 {0 1 -1} 0
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180 118 80 {0 0 0} 0
181 122 80 {1 0 0} 0
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184 120 82 {0 0 0} 0
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191 129 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