#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 {} {0.694105459153 0 0.418707675902} K1 1 1
19 {} {0.305894540847 0 0.581292324098} K2 2 1
19 {} {0.191045064689 0 0.934412345434} K3 3 1
19 {} {0.808954935311 0 0.0655876545662} K4 4 1
19 {} {0.887799350611 0.614750462776 0.841199824826} K5 5 1
19 {} {0.497450176613 0.614750462776 0.158800175174} K6 6 1
19 {} {0.112200649389 0.385249537224 0.158800175174} K7 7 1
19 {} {0.502549823387 0.385249537224 0.841199824826} 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 {} {0.751513282403 0.500289317119 0.2463511742} Mg5 13 1
12 {} {0.748197400478 0.500289317119 0.7536488258} Mg6 14 1
12 {} {0.248486717597 0.499710682881 0.7536488258} Mg7 15 1
12 {} {0.251802599522 0.499710682881 0.2463511742} Mg8 16 1
16 {} {0.767262764186 0.657304256206 0.517612653838} S1 17 1
16 {} {0.575432979609 0.657304256206 0.482387346162} S2 18 1
16 {} {0.232737235814 0.342695743794 0.482387346162} S3 19 1
16 {} {0.424567020391 0.342695743794 0.517612653838} S4 20 1
16 {} {0.730963407002 0.342877169432 0.987548186622} S5 21 1
16 {} {0.926159413566 0.342877169432 0.0124518133779} S6 22 1
16 {} {0.269036592998 0.657122830568 0.0124518133779} S7 23 1
16 {} {0.0738405864344 0.657122830568 0.987548186622} S8 24 1
17 {} {0.208304844862 0 0.274074690676} Cl1 25 1
17 {} {0.791695155138 0 0.725925309324} Cl2 26 1
17 {} {0.142544630003 0 0.611727207086} Cl3 27 1
17 {} {0.857455369997 0 0.388272792914} Cl4 28 1
17 {} {0.794362576693 0.777309517771 0.132665907895} Cl5 29 1
17 {} {0.428327905536 0.777309517771 0.867334092105} Cl6 30 1
17 {} {0.205637423307 0.222690482229 0.867334092105} Cl7 31 1
17 {} {0.571672094464 0.222690482229 0.132665907895} Cl8 32 1
8 {} {0.829455628777 0.481033736677 0.920860935774} O1 33 1
8 {} {0.689510644546 0.481033736677 0.079139064226} O2 34 1
8 {} {0.170544371223 0.518966263323 0.079139064226} O3 35 1
8 {} {0.310489355454 0.518966263323 0.920860935774} O4 36 1
8 {} {0.811187623845 0.519341093004 0.424287321078} O5 37 1
8 {} {0.66947128315 0.519341093004 0.575712678922} O6 38 1
8 {} {0.188812376155 0.480658906996 0.575712678922} O7 39 1
8 {} {0.33052871685 0.480658906996 0.424287321078} O8 40 1
8 {} {0.756197984058 0.634366555598 0.657526799718} O9 41 1
8 {} {0.609435460343 0.634366555598 0.342473200282} O10 42 1
8 {} {0.243802015942 0.365633444402 0.342473200282} O11 43 1
8 {} {0.390564539657 0.365633444402 0.657526799718} O12 44 1
8 {} {0.660359248864 0.820864331199 0.455782871162} O13 45 1
8 {} {0.518776409936 0.820864331199 0.544217128838} O14 46 1
8 {} {0.339640751136 0.179135668801 0.544217128838} O15 47 1
8 {} {0.481223590064 0.179135668801 0.455782871162} O16 48 1
8 {} {0.978517717146 0.180829624758 0.952259291435} O17 49 1
8 {} {0.840652648096 0.180829624758 0.047740708565} O18 50 1
8 {} {0.0214822828539 0.819170375242 0.047740708565} O19 51 1
8 {} {0.159347351904 0.819170375242 0.952259291435} O20 52 1
8 {} {0.893263379293 0.368162166116 0.155847502547} O21 53 1
8 {} {0.738574454591 0.368162166116 0.844152497453} O22 54 1
8 {} {0.106736620707 0.631837833884 0.844152497453} O23 55 1
8 {} {0.261425545409 0.631837833884 0.155847502547} O24 56 1
8 {} {0.838282335405 0.665749846952 0.529448744044} O25 57 1
8 {} {0.495967817643 0.665749846952 0.470551255956} O26 58 1
8 {} {0.161717664595 0.334250153048 0.470551255956} O27 59 1
8 {} {0.504032182357 0.334250153048 0.529448744044} O28 60 1
8 {} {0.00347168278002 0.336287286113 0.0161551374051} O29 61 1
8 {} {0.660241031107 0.336287286113 0.983844862595} O30 62 1
8 {} {0.99652831722 0.663712713887 0.983844862595} O31 63 1
8 {} {0.339758968893 0.663712713887 0.0161551374051} O32 64 1
8 {} {0.0454128527726 0 0.204222019337} O33 65 1
8 {} {0.954587147227 0 0.795777980663} O34 66 1
8 {} {0.53588320806 0 0.705634192674} O35 67 1
8 {} {0.46411679194 0 0.294365807326} O36 68 1
8 {} {0.0431334221144 0.341951750118 0.64514565413} O37 69 1
8 {} {0.614914837768 0.341951750118 0.35485434587} O38 70 1
8 {} {0.956866577886 0.658048249882 0.35485434587} O39 71 1
8 {} {0.385085162232 0.658048249882 0.64514565413} O40 72 1
8 {} {0.671168011232 0.727580766515 0.179443241573} O41 73 1
8 {} {0.601251222253 0.727580766515 0.820556758427} O42 74 1
8 {} {0.328831988768 0.272419233485 0.820556758427} O43 75 1
8 {} {0.398748777747 0.272419233485 0.179443241573} O44 76 1
8 {} {0.891301624154 0.275146965129 0.67277519494} O45 77 1
8 {} {0.833551410716 0.275146965129 0.32722480506} O46 78 1
8 {} {0.108698375846 0.724853034871 0.32722480506} O47 79 1
8 {} {0.166448589284 0.724853034871 0.67277519494} O48 80 1
8 {} {0.0104797195481 0.373045215846 0.338926950228} O49 81 1
8 {} {0.616475044606 0.373045215846 0.661073049772} O50 82 1
8 {} {0.989520280452 0.626954784154 0.661073049772} O51 83 1
8 {} {0.383524955394 0.626954784154 0.338926950228} O52 84 1
8 {} {0.656852548809 0 0.839710585434} O53 85 1
8 {} {0.343147451191 0 0.160289414566} O54 86 1
1 {} {0.0947896042428 0 0.225468784999} H1 87 1
1 {} {0.905210395757 0 0.774531215001} H2 88 1
1 {} {0.0268938556883 0 0.293593769602} H3 89 1
1 {} {0.973106144312 0 0.706406230398} H4 90 1
1 {} {0.583955846059 0 0.747906331877} H5 91 1
1 {} {0.416044153941 0 0.252093668123} H6 92 1
1 {} {0.509819178229 0 0.78538602614} H7 93 1
1 {} {0.490180821771 0 0.21461397386} H8 94 1
1 {} {0.0960098506227 0.305678106709 0.722742863603} H9 95 1
1 {} {0.598312032668 0.305678106709 0.277257136397} H10 96 1
1 {} {0.903990149377 0.694321893291 0.277257136397} H11 97 1
1 {} {0.401687967332 0.694321893291 0.722742863603} H12 98 1
1 {} {0.0658131444099 0.24123197576 0.621358818256} H13 99 1
1 {} {0.69295487983 0.24123197576 0.378641181744} H14 100 1
1 {} {0.93418685559 0.75876802424 0.378641181744} H15 101 1
1 {} {0.30704512017 0.75876802424 0.621358818256} H16 102 1
1 {} {0.716261541648 0.723648283612 0.13700092722} H17 103 1
1 {} {0.560090174741 0.723648283612 0.86299907278} H18 104 1
1 {} {0.283738458352 0.276351716388 0.86299907278} H19 105 1
1 {} {0.439909825259 0.276351716388 0.13700092722} H20 106 1
1 {} {0.656139219645 0.782590481035 0.270324752677} H21 107 1
1 {} {0.56127030932 0.782590481035 0.729675247323} H22 108 1
1 {} {0.343860780355 0.217409518965 0.729675247323} H23 109 1
1 {} {0.43872969068 0.217409518965 0.270324752677} H24 110 1
1 {} {0.922777035407 0.271876740266 0.598825329542} H25 111 1
1 {} {0.805346224327 0.271876740266 0.401174670458} H26 112 1
1 {} {0.0772229645934 0.728123259734 0.401174670458} H27 113 1
1 {} {0.194653775673 0.728123259734 0.598825329542} H28 114 1
1 {} {0.945207135864 0.212467813807 0.752520247806} H29 115 1
1 {} {0.842325030329 0.212467813807 0.247479752194} H30 116 1
1 {} {0.0547928641359 0.787532186193 0.247479752194} H31 117 1
1 {} {0.157674969671 0.787532186193 0.752520247806} H32 118 1
1 {} {0.0754890479982 0.250770110609 0.330640939994} H33 119 1
1 {} {0.673740841393 0.250770110609 0.669359060006} H34 120 1
1 {} {0.924510952002 0.749229889391 0.669359060006} H35 121 1
1 {} {0.326259158607 0.749229889391 0.330640939994} H36 122 1
1 {} {0.953041365154 0.399015862372 0.288191945122} H37 123 1
1 {} {0.647942772474 0.399015862372 0.711808054878} H38 124 1
1 {} {0.0469586348458 0.600984137628 0.711808054878} H39 125 1
1 {} {0.352057227526 0.600984137628 0.288191945122} H40 126 1
1 {} {0.703004516884 0 0.809584110291} H41 127 1
1 {} {0.296995483116 0 0.190415889709} H42 128 1
1 {} {0.660455178584 0 0.942069738983} H43 129 1
1 {} {0.339544821416 0 0.0579302610166} 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} {19.9132634924 12.7951712199 9.62941381057 94.7288401481 96.0815026633 38.9080043627} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.91217552 0 -0.2081561383} {9.956087758 8.036285887 -0.1040780692} {-0.9200226397 0 9.585362209}} {{0.0502709699065 0 0.00109168654623} {-0.0622177964958 0.124435593017 0} {0.00482511035318 0 0.104430521718}}
@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
47 0 0 0
56 0 0 0
59 0 0 0
2 1 0 0
29 1 0 0
30 1 0 0
45 1 0 0
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57 1 0 0
58 1 0 0
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24 2 0 0
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33 20 0 0
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53 20 0 0
61 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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12 57 1 {0 1 0} 0
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180 118 80 {0 0 0} 0
181 122 80 {1 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