#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 {} {0.695151959398 0 0.421082108348} K1 1 1
19 {} {0.304848040602 0 0.578917891652} K2 2 1
19 {} {0.189649383954 0 0.927943158604} K3 3 1
19 {} {0.810350616046 0 0.0720568413962} K4 4 1
19 {} {0.887498113364 0.615547599734 0.840592890816} K5 5 1
19 {} {0.496954286901 0.615547599734 0.159407109184} K6 6 1
19 {} {0.112501886636 0.384452400266 0.159407109184} K7 7 1
19 {} {0.503045713099 0.384452400266 0.840592890816} 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 {} {0.750602489984 0.502114499151 0.247183818804} Mg5 13 1
12 {} {0.747283010865 0.502114499151 0.752816181196} Mg6 14 1
12 {} {0.249397510016 0.497885500849 0.752816181196} Mg7 15 1
12 {} {0.252716989135 0.497885500849 0.247183818804} Mg8 16 1
16 {} {0.767120509543 0.658061085047 0.516745300853} S1 17 1
16 {} {0.57481840541 0.658061085047 0.483254699147} S2 18 1
16 {} {0.232879490457 0.341938914953 0.483254699147} S3 19 1
16 {} {0.42518159459 0.341938914953 0.516745300853} S4 20 1
16 {} {0.730220729586 0.344593462603 0.988876690433} S5 21 1
16 {} {0.925185807811 0.344593462603 0.0111233095668} S6 22 1
16 {} {0.269779270414 0.655406537397 0.0111233095668} S7 23 1
16 {} {0.0748141921891 0.655406537397 0.988876690433} S8 24 1
17 {} {0.209492324576 0 0.269471953634} Cl1 25 1
17 {} {0.790507675424 0 0.730528046366} Cl2 26 1
17 {} {0.139233385354 0 0.601687837197} Cl3 27 1
17 {} {0.860766614646 0 0.398312162803} Cl4 28 1
17 {} {0.796703715104 0.775793092513 0.135103474032} Cl5 29 1
17 {} {0.427503192383 0.775793092513 0.864896525968} Cl6 30 1
17 {} {0.203296284896 0.224206907487 0.864896525968} Cl7 31 1
17 {} {0.572496807617 0.224206907487 0.135103474032} Cl8 32 1
8 {} {0.82796628373 0.484091821695 0.920102663205} O1 33 1
8 {} {0.687941894576 0.484091821695 0.0798973367949} O2 34 1
8 {} {0.17203371627 0.515908178306 0.0798973367949} O3 35 1
8 {} {0.312058105424 0.515908178306 0.920102663205} O4 36 1
8 {} {0.811631052285 0.519709870633 0.422939412479} O5 37 1
8 {} {0.668659077082 0.519709870633 0.577060587521} O6 38 1
8 {} {0.188368947715 0.480290129367 0.577060587521} O7 39 1
8 {} {0.331340922918 0.480290129367 0.422939412479} O8 40 1
8 {} {0.755422341918 0.635103935838 0.656189844197} O9 41 1
8 {} {0.609473722244 0.635103935838 0.343810155803} O10 42 1
8 {} {0.244577658082 0.364896064162 0.343810155803} O11 43 1
8 {} {0.390526277756 0.364896064162 0.656189844197} O12 44 1
8 {} {0.66004460799 0.822135182783 0.454324310353} O13 45 1
8 {} {0.517820209227 0.822135182783 0.545675689647} O14 46 1
8 {} {0.33995539201 0.177864817217 0.545675689647} O15 47 1
8 {} {0.482179790773 0.177864817217 0.454324310353} O16 48 1
8 {} {0.977118279954 0.182375159611 0.9499188404} O17 49 1
8 {} {0.840506560435 0.182375159611 0.0500811595996} O18 50 1
8 {} {0.0228817200456 0.817624840389 0.0500811595996} O19 51 1
8 {} {0.159493439565 0.817624840389 0.9499188404} O20 52 1
8 {} {0.892518370617 0.369528119687 0.154457127951} O21 53 1
8 {} {0.737953509696 0.369528119687 0.845542872049} O22 54 1
8 {} {0.107481629383 0.630471880313 0.845542872049} O23 55 1
8 {} {0.262046490304 0.630471880313 0.154457127951} O24 56 1
8 {} {0.838201762147 0.666585945498 0.529930722853} O25 57 1
8 {} {0.495212292354 0.666585945498 0.470069277147} O26 58 1
8 {} {0.161798237853 0.333414054502 0.470069277147} O27 59 1
8 {} {0.504787707646 0.333414054502 0.529930722853} O28 60 1
8 {} {0.00312471255495 0.336698249412 0.0141876222488} O29 61 1
8 {} {0.660177038033 0.336698249412 0.985812377751} O30 62 1
8 {} {0.996875287445 0.663301750588 0.985812377751} O31 63 1
8 {} {0.339822961967 0.663301750588 0.0141876222488} O32 64 1
8 {} {0.0486210911329 0 0.200669377085} O33 65 1
8 {} {0.951378908867 0 0.799330622915} O34 66 1
8 {} {0.536048919671 0 0.7061489109} O35 67 1
8 {} {0.463951080329 0 0.2938510891} O36 68 1
8 {} {0.0431939268706 0.338794847535 0.640806646041} O37 69 1
8 {} {0.618011225595 0.338794847535 0.359193353959} O38 70 1
8 {} {0.956806073129 0.661205152465 0.359193353959} O39 71 1
8 {} {0.381988774405 0.661205152465 0.640806646041} O40 72 1
8 {} {0.670712038753 0.729347893799 0.176825081665} O41 73 1
8 {} {0.599940067448 0.729347893799 0.823174918335} O42 74 1
8 {} {0.329287961247 0.270652106201 0.823174918335} O43 75 1
8 {} {0.400059932552 0.270652106201 0.176825081665} O44 76 1
8 {} {0.890994271179 0.272478666938 0.675191809727} O45 77 1
8 {} {0.836527061883 0.272478666938 0.324808190273} O46 78 1
8 {} {0.109005728821 0.727521333062 0.324808190273} O47 79 1
8 {} {0.163472938117 0.727521333062 0.675191809727} O48 80 1
8 {} {0.00932496797007 0.37594992668 0.336349313265} O49 81 1
8 {} {0.614725105349 0.37594992668 0.663650686735} O50 82 1
8 {} {0.99067503203 0.62405007332 0.663650686735} O51 83 1
8 {} {0.385274894651 0.62405007332 0.336349313265} O52 84 1
8 {} {0.656045022695 0 0.844684721019} O53 85 1
8 {} {0.343954977305 0 0.155315278981} O54 86 1
1 {} {0.0981661480769 0 0.218348134877} H1 87 1
1 {} {0.901833851923 0 0.781651865123} H2 88 1
1 {} {0.031797230984 0 0.291743595733} H3 89 1
1 {} {0.968202769016 0 0.708256404267} H4 90 1
1 {} {0.583919491568 0 0.749429514446} H5 91 1
1 {} {0.416080508432 0 0.250570485554} H6 92 1
1 {} {0.509825735082 0 0.785773629482} H7 93 1
1 {} {0.490174264918 0 0.214226370518} H8 94 1
1 {} {0.096122943049 0.301172965712 0.719166819988} H9 95 1
1 {} {0.602704091239 0.301172965712 0.280833180012} H10 96 1
1 {} {0.903877056951 0.698827034288 0.280833180012} H11 97 1
1 {} {0.397295908761 0.698827034288 0.719166819988} H12 98 1
1 {} {0.0648975223749 0.238940065186 0.614892818498} H13 99 1
1 {} {0.696162412439 0.238940065186 0.385107181502} H14 100 1
1 {} {0.935102477625 0.761059934814 0.385107181502} H15 101 1
1 {} {0.303837587561 0.761059934814 0.614892818498} H16 102 1
1 {} {0.716515105136 0.722645437511 0.132347986896} H17 103 1
1 {} {0.560839457354 0.722645437511 0.867652013104} H18 104 1
1 {} {0.283484894864 0.277354562489 0.867652013104} H19 105 1
1 {} {0.439160542646 0.277354562489 0.132347986896} H20 106 1
1 {} {0.656970090946 0.784823650195 0.267059419317} H21 107 1
1 {} {0.558206258859 0.784823650195 0.732940580683} H22 108 1
1 {} {0.343029909054 0.215176349805 0.732940580683} H23 109 1
1 {} {0.441793741141 0.215176349805 0.267059419317} H24 110 1
1 {} {0.927199982834 0.260318631306 0.602172142978} H25 111 1
1 {} {0.81248138586 0.260318631306 0.397827857022} H26 112 1
1 {} {0.0728000171657 0.739681368694 0.397827857022} H27 113 1
1 {} {0.18751861414 0.739681368694 0.602172142978} H28 114 1
1 {} {0.942205870458 0.212942798224 0.75841726438} H29 115 1
1 {} {0.844851331319 0.212942798224 0.24158273562} H30 116 1
1 {} {0.057794129542 0.787057201776 0.24158273562} H31 117 1
1 {} {0.155148668681 0.787057201776 0.75841726438} H32 118 1
1 {} {0.0739654487579 0.252990250474 0.327497679976} H33 119 1
1 {} {0.673044300768 0.252990250474 0.672502320024} H34 120 1
1 {} {0.926034551242 0.747009749526 0.672502320024} H35 121 1
1 {} {0.326955699232 0.747009749526 0.327497679976} H36 122 1
1 {} {0.950944402011 0.403736626074 0.286444663018} H37 123 1
1 {} {0.645318971915 0.403736626074 0.713555336982} H38 124 1
1 {} {0.0490555979892 0.596263373926 0.713555336982} H39 125 1
1 {} {0.354681028085 0.596263373926 0.286444663018} H40 126 1
1 {} {0.702235375412 0 0.814766376814} H41 127 1
1 {} {0.297764624588 0 0.185233623186} H42 128 1
1 {} {0.659618244815 0 0.947158791065} H43 129 1
1 {} {0.340381755185 0 0.0528412089346} 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} {19.9116519992 12.7673885745 9.62006513457 94.7383299164 96.0809376699 38.7590489666} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.91057195 0 -0.2073884277} {9.955285973 7.992980653 -0.1036942139} {-0.9193961411 0 9.576030698}} {{0.0502748512139 0 0.00108880418985} {-0.0625548867945 0.125109773614 0} {0.00482689599252 0 0.104531937495}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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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
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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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@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