#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 {} {0.695802095224 0 0.422761736601} K1 1 1
19 {} {0.304197904776 0 0.577238263399} K2 2 1
19 {} {0.189030224722 0 0.923626307125} K3 3 1
19 {} {0.810969775278 0 0.0763736928748} K4 4 1
19 {} {0.889653234734 0.612804300977 0.842095511962} K5 5 1
19 {} {0.497542464289 0.612804300977 0.157904488038} K6 6 1
19 {} {0.110346765266 0.387195699023 0.157904488038} K7 7 1
19 {} {0.502457535711 0.387195699023 0.842095511962} 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 {} {0.751515157504 0.500968441014 0.248698403723} Mg5 13 1
12 {} {0.747516401482 0.500968441014 0.751301596277} Mg6 14 1
12 {} {0.248484842496 0.499031558986 0.751301596277} Mg7 15 1
12 {} {0.252483598518 0.499031558986 0.248698403723} Mg8 16 1
16 {} {0.768179970268 0.656744309573 0.517996206355} S1 17 1
16 {} {0.57507572016 0.656744309573 0.482003793645} S2 18 1
16 {} {0.231820029732 0.343255690427 0.482003793645} S3 19 1
16 {} {0.42492427984 0.343255690427 0.517996206355} S4 20 1
16 {} {0.730974707011 0.344298461362 0.989950289445} S5 21 1
16 {} {0.924726831628 0.344298461362 0.0100497105547} S6 22 1
16 {} {0.269025292989 0.655701538638 0.0100497105547} S7 23 1
16 {} {0.0752731683724 0.655701538638 0.989950289445} S8 24 1
17 {} {0.210836489054 0 0.266954483943} Cl1 25 1
17 {} {0.789163510946 0 0.733045516057} Cl2 26 1
17 {} {0.139019659368 0 0.597488378756} Cl3 27 1
17 {} {0.860980340632 0 0.402511621244} Cl4 28 1
17 {} {0.796716419476 0.775757780969 0.134736223051} Cl5 29 1
17 {} {0.427525799555 0.775757780969 0.865263776949} Cl6 30 1
17 {} {0.203283580524 0.224242219031 0.865263776949} Cl7 31 1
17 {} {0.572474200445 0.224242219031 0.134736223051} Cl8 32 1
8 {} {0.827856826313 0.484251908451 0.918455244449} O1 33 1
8 {} {0.687891265236 0.484251908451 0.0815447555512} O2 34 1
8 {} {0.172143173687 0.515748091549 0.0815447555512} O3 35 1
8 {} {0.312108734764 0.515748091549 0.918455244449} O4 36 1
8 {} {0.813023270465 0.518551750412 0.423185758663} O5 37 1
8 {} {0.668424979123 0.518551750412 0.576814241337} O6 38 1
8 {} {0.186976729535 0.481448249588 0.576814241337} O7 39 1
8 {} {0.331575020877 0.481448249588 0.423185758663} O8 40 1
8 {} {0.757378240684 0.6319633759 0.656175769933} O9 41 1
8 {} {0.610658383416 0.6319633759 0.343824230067} O10 42 1
8 {} {0.242621759316 0.3680366241 0.343824230067} O11 43 1
8 {} {0.389341616584 0.3680366241 0.656175769933} O12 44 1
8 {} {0.660776282977 0.821334983225 0.455913600798} O13 45 1
8 {} {0.517888733799 0.821334983225 0.544086399202} O14 46 1
8 {} {0.339223717023 0.178665016775 0.544086399202} O15 47 1
8 {} {0.482111266201 0.178665016775 0.455913600798} O16 48 1
8 {} {0.976428223572 0.181876154692 0.948374579646} O17 49 1
8 {} {0.841695621736 0.181876154692 0.0516254203543} O18 50 1
8 {} {0.0235717764277 0.818123845308 0.0516254203543} O19 51 1
8 {} {0.158304378264 0.818123845308 0.948374579646} O20 52 1
8 {} {0.891713005993 0.369861493682 0.152215309801} O21 53 1
8 {} {0.738425500326 0.369861493682 0.847784690199} O22 54 1
8 {} {0.108286994007 0.630138506318 0.847784690199} O23 55 1
8 {} {0.261574499674 0.630138506318 0.152215309801} O24 56 1
8 {} {0.838359290231 0.666596608299 0.532696569383} O25 57 1
8 {} {0.49504410147 0.666596608299 0.467303430617} O26 58 1
8 {} {0.161640709769 0.333403391701 0.467303430617} O27 59 1
8 {} {0.50495589853 0.333403391701 0.532696569383} O28 60 1
8 {} {0.00340275225398 0.334564840552 0.0143292237906} O29 61 1
8 {} {0.662032407194 0.334564840552 0.985670776209} O30 62 1
8 {} {0.996597247746 0.665435159448 0.985670776209} O31 63 1
8 {} {0.337967592806 0.665435159448 0.0143292237906} O32 64 1
8 {} {0.0510586756902 0 0.198466935307} O33 65 1
8 {} {0.94894132431 0 0.801533064693} O34 66 1
8 {} {0.53663401175 0 0.705429902491} O35 67 1
8 {} {0.46336598825 0 0.294570097509} O36 68 1
8 {} {0.0437245838376 0.339127987484 0.640442467859} O37 69 1
8 {} {0.617147428679 0.339127987484 0.359557532141} O38 70 1
8 {} {0.956275416162 0.660872012516 0.359557532141} O39 71 1
8 {} {0.382852571321 0.660872012516 0.640442467859} O40 72 1
8 {} {0.67158599932 0.728845976586 0.180062819358} O41 73 1
8 {} {0.599568024094 0.728845976586 0.819937180642} O42 74 1
8 {} {0.32841400068 0.271154023414 0.819937180642} O43 75 1
8 {} {0.400431975906 0.271154023414 0.180062819358} O44 76 1
8 {} {0.890975912109 0.267765499448 0.676888011385} O45 77 1
8 {} {0.841258588442 0.267765499448 0.323111988615} O46 78 1
8 {} {0.109024087891 0.732234500552 0.323111988615} O47 79 1
8 {} {0.158741411558 0.732234500552 0.676888011385} O48 80 1
8 {} {0.00956852450569 0.374963912029 0.336389944954} O49 81 1
8 {} {0.615467563466 0.374963912029 0.663610055046} O50 82 1
8 {} {0.990431475494 0.625036087971 0.663610055046} O51 83 1
8 {} {0.384532436534 0.625036087971 0.336389944954} O52 84 1
8 {} {0.655878868219 0 0.846022149675} O53 85 1
8 {} {0.344121131781 0 0.153977850325} O54 86 1
1 {} {0.100626165837 0 0.213951527506} H1 87 1
1 {} {0.899373834163 0 0.786048472494} H2 88 1
1 {} {0.0359555889376 0 0.290457093584} H3 89 1
1 {} {0.964044411062 0 0.709542906416} H4 90 1
1 {} {0.584311898978 0 0.750525154818} H5 91 1
1 {} {0.415688101022 0 0.249474845182} H6 92 1
1 {} {0.509716638681 0 0.782972814157} H7 93 1
1 {} {0.490283361319 0 0.217027185843} H8 94 1
1 {} {0.0969744003157 0.300723267628 0.718816084461} H9 95 1
1 {} {0.602302332056 0.300723267628 0.281183915539} H10 96 1
1 {} {0.903025599684 0.699276732372 0.281183915539} H11 97 1
1 {} {0.397697667944 0.699276732372 0.718816084461} H12 98 1
1 {} {0.0644877299437 0.240301164285 0.613414185428} H13 99 1
1 {} {0.695211105771 0.240301164285 0.386585814572} H14 100 1
1 {} {0.935512270056 0.759698835715 0.386585814572} H15 101 1
1 {} {0.304788894229 0.759698835715 0.613414185428} H16 102 1
1 {} {0.716601016205 0.720636331844 0.131948447458} H17 103 1
1 {} {0.562762651951 0.720636331844 0.868051552542} H18 104 1
1 {} {0.283398983795 0.279363668156 0.868051552542} H19 105 1
1 {} {0.437237348049 0.279363668156 0.131948447458} H20 106 1
1 {} {0.660266265122 0.783377629439 0.269740020233} H21 107 1
1 {} {0.556356105439 0.783377629439 0.730259979767} H22 108 1
1 {} {0.339733734878 0.216622370561 0.730259979767} H23 109 1
1 {} {0.443643894561 0.216622370561 0.269740020233} H24 110 1
1 {} {0.929503273206 0.250559479548 0.605275275162} H25 111 1
1 {} {0.819937247246 0.250559479548 0.394724724838} H26 112 1
1 {} {0.0704967267942 0.749440520452 0.394724724838} H27 113 1
1 {} {0.180062752754 0.749440520452 0.605275275162} H28 114 1
1 {} {0.940873791232 0.208709744344 0.761475795621} H29 115 1
1 {} {0.850416464424 0.208709744344 0.238524204379} H30 116 1
1 {} {0.0591262087684 0.791290255656 0.238524204379} H31 117 1
1 {} {0.149583535576 0.791290255656 0.761475795621} H32 118 1
1 {} {0.0751621010517 0.252123926758 0.326163327265} H33 119 1
1 {} {0.67271397219 0.252123926758 0.673836672735} H34 120 1
1 {} {0.924837898948 0.747876073242 0.673836672735} H35 121 1
1 {} {0.32728602781 0.747876073242 0.326163327265} H36 122 1
1 {} {0.951639832586 0.401320205815 0.286969457656} H37 123 1
1 {} {0.647039961599 0.401320205815 0.713030542344} H38 124 1
1 {} {0.0483601674139 0.598679794185 0.713030542344} H39 125 1
1 {} {0.352960038401 0.598679794185 0.286969457656} H40 126 1
1 {} {0.702034953271 0 0.817459731724} H41 127 1
1 {} {0.297965046729 0 0.182540268276} H42 128 1
1 {} {0.659540038362 0 0.948090953477} H43 129 1
1 {} {0.340459961638 0 0.0519090465228} 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} {19.971470963 12.7813811813 9.66369801742 95.1467539899 96.5933459842 38.6228117375} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.9692388 0 -0.2985869627} {9.984619401 7.978019289 -0.1492934813} {-0.9659558006 0 9.615299723}} {{0.05015235617 0 0.00155739707887} {-0.0626721974388 0.125344394865 0} {0.00503832025541 0 0.104157374767}}
@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
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33 20 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