#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 {} {0.694867305249 0 0.419737351049} K1 1 1
19 {} {0.305132694751 0 0.580262648951} K2 2 1
19 {} {0.19084575947 0 0.932577436511} K3 3 1
19 {} {0.80915424053 0 0.0674225634892} K4 4 1
19 {} {0.887495193136 0.615715094335 0.841596499238} K5 5 1
19 {} {0.496789712529 0.615715094335 0.158403500762} K6 6 1
19 {} {0.112504806864 0.384284905665 0.158403500762} K7 7 1
19 {} {0.503210287471 0.384284905665 0.841596499238} 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 {} {0.751312044548 0.500717308989 0.246365914843} Mg5 13 1
12 {} {0.747970646463 0.500717308989 0.753634085157} Mg6 14 1
12 {} {0.248687955452 0.499282691011 0.753634085157} Mg7 15 1
12 {} {0.252029353537 0.499282691011 0.246365914843} Mg8 16 1
16 {} {0.767082171842 0.658006828244 0.517712777677} S1 17 1
16 {} {0.574910999915 0.658006828244 0.482287222323} S2 18 1
16 {} {0.232917828158 0.341993171756 0.482287222323} S3 19 1
16 {} {0.425089000085 0.341993171756 0.517712777677} S4 20 1
16 {} {0.730981659052 0.342652114927 0.987838561847} S5 21 1
16 {} {0.926366226021 0.342652114927 0.0121614381534} S6 22 1
16 {} {0.269018340948 0.657347885073 0.0121614381534} S7 23 1
16 {} {0.073633773979 0.657347885073 0.987838561847} S8 24 1
17 {} {0.208307804889 0 0.272920657137} Cl1 25 1
17 {} {0.791692195111 0 0.727079342863} Cl2 26 1
17 {} {0.141534581146 0 0.609126076857} Cl3 27 1
17 {} {0.858465418854 0 0.390873923143} Cl4 28 1
17 {} {0.79495411827 0.776974206899 0.133692372667} Cl5 29 1
17 {} {0.428071674831 0.776974206899 0.866307627333} Cl6 30 1
17 {} {0.20504588173 0.223025793101 0.866307627333} Cl7 31 1
17 {} {0.571928325169 0.223025793101 0.133692372667} Cl8 32 1
8 {} {0.829248535284 0.481603373751 0.920775074564} O1 33 1
8 {} {0.689148090964 0.481603373751 0.0792249254357} O2 34 1
8 {} {0.170751464716 0.518396626249 0.0792249254357} O3 35 1
8 {} {0.310851909036 0.518396626249 0.920775074564} O4 36 1
8 {} {0.811457469331 0.51927689705 0.424440758486} O5 37 1
8 {} {0.669265633619 0.51927689705 0.575559241514} O6 38 1
8 {} {0.188542530669 0.48072310295 0.575559241514} O7 39 1
8 {} {0.330734366381 0.48072310295 0.424440758486} O8 40 1
8 {} {0.755559655767 0.635724686076 0.658190297779} O9 41 1
8 {} {0.608715658157 0.635724686076 0.341809702221} O10 42 1
8 {} {0.244440344233 0.364275313924 0.341809702221} O11 43 1
8 {} {0.391284341843 0.364275313924 0.658190297779} O12 44 1
8 {} {0.660198264809 0.821391493195 0.454831507025} O13 45 1
8 {} {0.518410241996 0.821391493195 0.545168492975} O14 46 1
8 {} {0.339801735191 0.178608506805 0.545168492975} O15 47 1
8 {} {0.481589758004 0.178608506805 0.454831507025} O16 48 1
8 {} {0.978556309768 0.18072484014 0.951264409741} O17 49 1
8 {} {0.840718850092 0.18072484014 0.0487355902589} O18 50 1
8 {} {0.0214436902319 0.81927515986 0.0487355902589} O19 51 1
8 {} {0.159281149908 0.81927515986 0.951264409741} O20 52 1
8 {} {0.893786700683 0.367343600103 0.156321886664} O21 53 1
8 {} {0.738869699214 0.367343600103 0.843678113336} O22 54 1
8 {} {0.106213299317 0.632656399897 0.843678113336} O23 55 1
8 {} {0.261130300786 0.632656399897 0.156321886664} O24 56 1
8 {} {0.838056847852 0.666787115114 0.52977603115} O25 57 1
8 {} {0.495156037034 0.666787115114 0.47022396885} O26 58 1
8 {} {0.161943152148 0.333212884886 0.47022396885} O27 59 1
8 {} {0.504843962966 0.333212884886 0.52977603115} O28 60 1
8 {} {0.00378371706087 0.336054265309 0.015512562003} O29 61 1
8 {} {0.66016201763 0.336054265309 0.984487437997} O30 62 1
8 {} {0.996216282939 0.663945734691 0.984487437997} O31 63 1
8 {} {0.33983798237 0.663945734691 0.015512562003} O32 64 1
8 {} {0.0457858085844 0 0.204825320156} O33 65 1
8 {} {0.954214191416 0 0.795174679844} O34 66 1
8 {} {0.535885351612 0 0.706398620241} O35 67 1
8 {} {0.464114648388 0 0.293601379759} O36 68 1
8 {} {0.0419489361701 0.342136431211 0.64485205052} O37 69 1
8 {} {0.615914632618 0.342136431211 0.35514794948} O38 70 1
8 {} {0.95805106383 0.657863568789 0.35514794948} O39 71 1
8 {} {0.384085367382 0.657863568789 0.64485205052} O40 72 1
8 {} {0.671155907352 0.727666762874 0.177778138114} O41 73 1
8 {} {0.601177329774 0.727666762874 0.822221861886} O42 74 1
8 {} {0.328844092648 0.272333237126 0.822221861886} O43 75 1
8 {} {0.398822670226 0.272333237126 0.177778138114} O44 76 1
8 {} {0.890520730026 0.276307348188 0.670559992906} O45 77 1
8 {} {0.833171921786 0.276307348188 0.329440007094} O46 78 1
8 {} {0.109479269974 0.723692651812 0.329440007094} O47 79 1
8 {} {0.166828078214 0.723692651812 0.670559992906} O48 80 1
8 {} {0.0103227500484 0.373348905762 0.338391792403} O49 81 1
8 {} {0.61632834419 0.373348905762 0.661608207597} O50 82 1
8 {} {0.989677249952 0.626651094238 0.661608207597} O51 83 1
8 {} {0.38367165581 0.626651094238 0.338391792403} O52 84 1
8 {} {0.656943147564 0 0.841368020178} O53 85 1
8 {} {0.343056852436 0 0.158631979822} O54 86 1
1 {} {0.0952504282363 0 0.226031134339} H1 87 1
1 {} {0.904749571764 0 0.773968865661} H2 88 1
1 {} {0.0274036814179 0 0.294732335626} H3 89 1
1 {} {0.972596318582 0 0.705267664374} H4 90 1
1 {} {0.584056642997 0 0.748697340793} H5 91 1
1 {} {0.415943357003 0 0.251302659207} H6 92 1
1 {} {0.509833049184 0 0.78660597879} H7 93 1
1 {} {0.490166950816 0 0.21339402121} H8 94 1
1 {} {0.0952897997648 0.305019338134 0.722431603864} H9 95 1
1 {} {0.599690862101 0.305019338134 0.277568396136} H10 96 1
1 {} {0.904710200235 0.694980661866 0.277568396136} H11 97 1
1 {} {0.400309137899 0.694980661866 0.722431603864} H12 98 1
1 {} {0.0645496685694 0.241495881291 0.620101846117} H13 99 1
1 {} {0.69395445014 0.241495881291 0.379898153883} H14 100 1
1 {} {0.935450331431 0.758504118709 0.379898153883} H15 101 1
1 {} {0.30604554986 0.758504118709 0.620101846117} H16 102 1
1 {} {0.716509419951 0.722844945158 0.13438821731} H17 103 1
1 {} {0.560645634891 0.722844945158 0.86561178269} H18 104 1
1 {} {0.283490580049 0.277155054842 0.86561178269} H19 105 1
1 {} {0.439354365109 0.277155054842 0.13438821731} H20 106 1
1 {} {0.656474369857 0.783215780052 0.268583682365} H21 107 1
1 {} {0.56030985009 0.783215780052 0.731416317635} H22 108 1
1 {} {0.343525630143 0.216784219948 0.731416317635} H23 109 1
1 {} {0.43969014991 0.216784219948 0.268583682365} H24 110 1
1 {} {0.920515984491 0.274507926436 0.594864686318} H25 111 1
1 {} {0.804976089073 0.274507926436 0.405135313682} H26 112 1
1 {} {0.0794840155086 0.725492073564 0.405135313682} H27 113 1
1 {} {0.195023910927 0.725492073564 0.594864686318} H28 114 1
1 {} {0.945655456332 0.212432259895 0.749217169491} H29 115 1
1 {} {0.841912283773 0.212432259895 0.250782830509} H30 116 1
1 {} {0.0543445436684 0.787567740105 0.250782830509} H31 117 1
1 {} {0.158087716227 0.787567740105 0.749217169491} H32 118 1
1 {} {0.0755093589838 0.250855776392 0.329972915488} H33 119 1
1 {} {0.673634864624 0.250855776392 0.670027084512} H34 120 1
1 {} {0.924490641016 0.749144223608 0.670027084512} H35 121 1
1 {} {0.326365135376 0.749144223608 0.329972915488} H36 122 1
1 {} {0.952881901633 0.399103113045 0.287459133618} H37 123 1
1 {} {0.648014985322 0.399103113045 0.712540866382} H38 124 1
1 {} {0.0471180983672 0.600896886955 0.712540866382} H39 125 1
1 {} {0.351985014678 0.600896886955 0.287459133618} H40 126 1
1 {} {0.703144616947 0 0.810842989533} H41 127 1
1 {} {0.296855383053 0 0.189157010467} H42 128 1
1 {} {0.66066655085 0 0.944216111161} H43 129 1
1 {} {0.33933344915 0 0.0557838888386} 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} {19.8830811963 12.7744162441 9.59156393466 94.708091583 96.0541318574 38.9004379821} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.88207029 0 -0.2004964937} {9.941035144 8.02193748 -0.1002482469} {-0.9153720955 0 9.547784698}} {{0.0503452472005 0 0.00105721335969} {-0.0623290821196 0.124658164252 0} {0.00482673582261 0 0.104837695368}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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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