#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 {} {0.694644953051 0 0.419827714224} K1 1 1
19 {} {0.305355046949 0 0.580172285776} K2 2 1
19 {} {0.190932930173 0 0.93302948969} K3 3 1
19 {} {0.809067069827 0 0.0669705103103} K4 4 1
19 {} {0.887553765054 0.615456872327 0.841618439247} K5 5 1
19 {} {0.496989362619 0.615456872327 0.158381560753} K6 6 1
19 {} {0.112446234946 0.384543127673 0.158381560753} K7 7 1
19 {} {0.503010637381 0.384543127673 0.841618439247} 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 {} {0.751520235039 0.500390487926 0.246421017312} Mg5 13 1
12 {} {0.748089277035 0.500390487926 0.753578982688} Mg6 14 1
12 {} {0.248479764961 0.499609512074 0.753578982688} Mg7 15 1
12 {} {0.251910722965 0.499609512074 0.246421017312} Mg8 16 1
16 {} {0.767333227812 0.657703592408 0.517814386526} S1 17 1
16 {} {0.57496317978 0.657703592408 0.482185613474} S2 18 1
16 {} {0.232666772188 0.342296407592 0.482185613474} S3 19 1
16 {} {0.42503682022 0.342296407592 0.517814386526} S4 20 1
16 {} {0.731083025173 0.34255174147 0.98795525923} S5 21 1
16 {} {0.926365233357 0.34255174147 0.0120447407703} S6 22 1
16 {} {0.268916974827 0.65744825853 0.0120447407703} S7 23 1
16 {} {0.0736347666428 0.65744825853 0.98795525923} S8 24 1
17 {} {0.208521981492 0 0.272875939713} Cl1 25 1
17 {} {0.791478018508 0 0.727124060287} Cl2 26 1
17 {} {0.142145982069 0 0.609601059995} Cl3 27 1
17 {} {0.857854017931 0 0.390398940005} Cl4 28 1
17 {} {0.794793402102 0.776992207599 0.133689388402} Cl5 29 1
17 {} {0.428214390299 0.776992207599 0.866310611598} Cl6 30 1
17 {} {0.205206597898 0.223007792401 0.866310611598} Cl7 31 1
17 {} {0.571785609701 0.223007792401 0.133689388402} Cl8 32 1
8 {} {0.829277911469 0.481368779302 0.920707588162} O1 33 1
8 {} {0.689353309229 0.481368779302 0.0792924118384} O2 34 1
8 {} {0.170722088531 0.518631220698 0.0792924118384} O3 35 1
8 {} {0.310646690771 0.518631220698 0.920707588162} O4 36 1
8 {} {0.811779806923 0.519131219065 0.424418014354} O5 37 1
8 {} {0.669088974012 0.519131219065 0.575581985646} O6 38 1
8 {} {0.188220193077 0.480868780935 0.575581985646} O7 39 1
8 {} {0.330911025988 0.480868780935 0.424418014354} O8 40 1
8 {} {0.756055641688 0.63498488609 0.658067291406} O9 41 1
8 {} {0.608959472222 0.63498488609 0.341932708594} O10 42 1
8 {} {0.243944358312 0.36501511391 0.341932708594} O11 43 1
8 {} {0.391040527778 0.36501511391 0.658067291406} O12 44 1
8 {} {0.660303936587 0.821066285455 0.455362198583} O13 45 1
8 {} {0.518629777959 0.821066285455 0.544637801417} O14 46 1
8 {} {0.339696063413 0.178933714545 0.544637801417} O15 47 1
8 {} {0.481370222041 0.178933714545 0.455362198583} O16 48 1
8 {} {0.97855827709 0.180557605419 0.951226480273} O17 49 1
8 {} {0.840884117491 0.180557605419 0.0487735197274} O18 50 1
8 {} {0.0214417229099 0.819442394581 0.0487735197274} O19 51 1
8 {} {0.159115882509 0.819442394581 0.951226480273} O20 52 1
8 {} {0.893746145606 0.367329879048 0.155984660195} O21 53 1
8 {} {0.738923975346 0.367329879048 0.844015339805} O22 54 1
8 {} {0.106253854394 0.632670120952 0.844015339805} O23 55 1
8 {} {0.261076024654 0.632670120952 0.155984660195} O24 56 1
8 {} {0.838090911457 0.666873171789 0.530004328761} O25 57 1
8 {} {0.495035916754 0.666873171789 0.469995671239} O26 58 1
8 {} {0.161909088543 0.333126828211 0.469995671239} O27 59 1
8 {} {0.504964083246 0.333126828211 0.530004328761} O28 60 1
8 {} {0.00383038977057 0.335832196036 0.0155535226638} O29 61 1
8 {} {0.660337414193 0.335832196036 0.984446477336} O30 62 1
8 {} {0.996169610229 0.664167803964 0.984446477336} O31 63 1
8 {} {0.339662585807 0.664167803964 0.0155535226638} O32 64 1
8 {} {0.0458949178111 0 0.204608082635} O33 65 1
8 {} {0.954105082189 0 0.795391917365} O34 66 1
8 {} {0.535789769099 0 0.706307253664} O35 67 1
8 {} {0.464210230901 0 0.293692746336} O36 68 1
8 {} {0.0418476414064 0.342694103376 0.645104345523} O37 69 1
8 {} {0.615458255218 0.342694103376 0.354895654477} O38 70 1
8 {} {0.958152358594 0.657305896624 0.354895654477} O39 71 1
8 {} {0.384541744782 0.657305896624 0.645104345523} O40 72 1
8 {} {0.671320507629 0.727400979606 0.178477451182} O41 73 1
8 {} {0.601278512765 0.727400979606 0.821522548818} O42 74 1
8 {} {0.328679492371 0.272599020394 0.821522548818} O43 75 1
8 {} {0.398721487235 0.272599020394 0.178477451182} O44 76 1
8 {} {0.890775087519 0.27564372159 0.671595008} O45 77 1
8 {} {0.833581190891 0.27564372159 0.328404992} O46 78 1
8 {} {0.109224912481 0.72435627841 0.328404992} O47 79 1
8 {} {0.166418809109 0.72435627841 0.671595008} O48 80 1
8 {} {0.0102922901809 0.373356617183 0.338343882915} O49 81 1
8 {} {0.616351092636 0.373356617183 0.661656117085} O50 82 1
8 {} {0.989707709819 0.626643382817 0.661656117085} O51 83 1
8 {} {0.383648907364 0.626643382817 0.338343882915} O52 84 1
8 {} {0.656944120493 0 0.84141294094} O53 85 1
8 {} {0.343055879507 0 0.15858705906} O54 86 1
1 {} {0.0953332270896 0 0.226287347289} H1 87 1
1 {} {0.90466677291 0 0.773712652711} H2 88 1
1 {} {0.0272548611761 0 0.29410988588} H3 89 1
1 {} {0.972745138824 0 0.70589011412} H4 90 1
1 {} {0.583940176217 0 0.748559863368} H5 91 1
1 {} {0.416059823783 0 0.251440136632} H6 92 1
1 {} {0.509669927947 0 0.786277982212} H7 93 1
1 {} {0.490330072053 0 0.213722017788} H8 94 1
1 {} {0.0952674420462 0.30569379388 0.722420819367} H9 95 1
1 {} {0.599038764073 0.30569379388 0.277579180633} H10 96 1
1 {} {0.904732557954 0.69430620612 0.277579180633} H11 97 1
1 {} {0.400961235927 0.69430620612 0.722420819367} H12 98 1
1 {} {0.0645799529821 0.241932155881 0.620449925986} H13 99 1
1 {} {0.693487891137 0.241932155881 0.379550074014} H14 100 1
1 {} {0.935420047018 0.758067844119 0.379550074014} H15 101 1
1 {} {0.306512108863 0.758067844119 0.620449925986} H16 102 1
1 {} {0.71678410283 0.722715037447 0.135843896003} H17 103 1
1 {} {0.560500859723 0.722715037447 0.864156103997} H18 104 1
1 {} {0.28321589717 0.277284962553 0.864156103997} H19 105 1
1 {} {0.439499140277 0.277284962553 0.135843896003} H20 106 1
1 {} {0.656306798551 0.782836730226 0.269390332109} H21 107 1
1 {} {0.560856471223 0.782836730226 0.730609667891} H22 108 1
1 {} {0.343693201449 0.217163269774 0.730609667891} H23 109 1
1 {} {0.439143528777 0.217163269774 0.269390332109} H24 110 1
1 {} {0.921907202297 0.272607141243 0.596996989859} H25 111 1
1 {} {0.80548565646 0.272607141243 0.403003010141} H26 112 1
1 {} {0.0780927977034 0.727392858757 0.403003010141} H27 113 1
1 {} {0.19451434354 0.727392858757 0.596996989859} H28 114 1
1 {} {0.945159353935 0.212190055357 0.751100929344} H29 115 1
1 {} {0.842650590708 0.212190055357 0.248899070656} H30 116 1
1 {} {0.0548406460647 0.787809944643 0.248899070656} H31 117 1
1 {} {0.157349409292 0.787809944643 0.751100929344} H32 118 1
1 {} {0.0756855866207 0.251015642694 0.329720062495} H33 119 1
1 {} {0.673298770685 0.251015642694 0.670279937505} H34 120 1
1 {} {0.924314413379 0.748984357306 0.670279937505} H35 121 1
1 {} {0.326701229315 0.748984357306 0.329720062495} H36 122 1
1 {} {0.953016815714 0.398696599544 0.287499349485} H37 123 1
1 {} {0.648286584743 0.398696599544 0.712500650515} H38 124 1
1 {} {0.0469831842865 0.601303400456 0.712500650515} H39 125 1
1 {} {0.351713415257 0.601303400456 0.287499349485} H40 126 1
1 {} {0.703129963053 0 0.811007305033} H41 127 1
1 {} {0.296870036947 0 0.188992694967} H42 128 1
1 {} {0.660728712482 0 0.944130396788} H43 129 1
1 {} {0.339271287518 0 0.0558696032118} 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} {19.8944780902 12.782317262 9.60401920223 94.7390474275 96.0942743762 38.9036530064} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.89339271 0 -0.2078099343} {9.946696355 8.027457254 -0.1039049671} {-0.9197993696 0 9.559872068}} {{0.0503185203649 0 0.00109381049628} {-0.0622862239162 0.124572447832 0} {0.00484137684915 0 0.104709150822}}
@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
46 1 0 0
57 1 0 0
58 1 0 0
5 2 0 0
6 2 0 0
24 2 0 0
26 2 0 0
29 2 0 0
30 2 0 0
48 2 0 0
51 2 0 0
60 2 0 0
63 2 0 0
4 3 0 0
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25 3 0 0
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28 3 0 0
31 3 0 0
49 3 0 0
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61 3 0 0
62 3 0 0
6 4 0 0
10 4 0 0
28 4 0 0
32 4 0 0
40 4 0 0
60 4 0 0
62 4 0 0
68 4 0 0
82 4 0 0
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78 15 0 0
36 16 0 0
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56 16 0 0
37 17 0 0
41 17 0 0
45 17 0 0
57 17 0 0
38 18 0 0
42 18 0 0
46 18 0 0
58 18 0 0
39 19 0 0
43 19 0 0
47 19 0 0
59 19 0 0
33 20 0 0
49 20 0 0
53 20 0 0
61 20 0 0
32 21 0 0
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60 21 0 0
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63 22 0 0
34 23 0 0
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122 80 0 0
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123 81 0 0
120 82 0 0
124 82 0 0
121 83 0 0
125 83 0 0
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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1 28 0 {0 1 0} 0
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3 44 0 {0 1 0} 0
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7 2 1 {0 0 0} 0
8 29 1 {0 1 0} 0
9 30 1 {0 0 0} 0
10 45 1 {0 1 0} 0
11 46 1 {0 0 0} 0
12 57 1 {0 1 0} 0
13 58 1 {0 0 0} 0
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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183 123 81 {0 0 0} 0
184 120 82 {0 0 0} 0
185 82 124 {1 0 0} 0
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188 126 84 {0 0 0} 0
189 128 84 {0 0 0} 0
190 127 85 {0 0 0} 0
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