#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 {} {0.694906705182 0 0.420907645803} K1 1 1
19 {} {0.305093294818 0 0.579092354197} K2 2 1
19 {} {0.189797654452 0 0.927839514493} K3 3 1
19 {} {0.810202345548 0 0.0721604855069} K4 4 1
19 {} {0.888103260349 0.614362022058 0.841355465245} K5 5 1
19 {} {0.497534707593 0.614362022058 0.158644534755} K6 6 1
19 {} {0.111896739651 0.385637977942 0.158644534755} K7 7 1
19 {} {0.502465292407 0.385637977942 0.841355465245} 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 {} {0.751379714089 0.500709535192 0.24760394128} Mg5 13 1
12 {} {0.747910750719 0.500709535192 0.75239605872} Mg6 14 1
12 {} {0.248620285911 0.499290464808 0.75239605872} Mg7 15 1
12 {} {0.252089249281 0.499290464808 0.24760394128} Mg8 16 1
16 {} {0.767608268268 0.657156678261 0.517376528385} S1 17 1
16 {} {0.575235053471 0.657156678261 0.482623471615} S2 18 1
16 {} {0.232391731732 0.342843321739 0.482623471615} S3 19 1
16 {} {0.424764946529 0.342843321739 0.517376528385} S4 20 1
16 {} {0.730835041039 0.343706484656 0.988980777162} S5 21 1
16 {} {0.925458474305 0.343706484656 0.0110192228375} S6 22 1
16 {} {0.269164958961 0.656293515344 0.0110192228375} S7 23 1
16 {} {0.0745415256951 0.656293515344 0.988980777162} S8 24 1
17 {} {0.210284726155 0 0.269221930596} Cl1 25 1
17 {} {0.789715273845 0 0.730778069404} Cl2 26 1
17 {} {0.140157182881 0 0.602275059203} Cl3 27 1
17 {} {0.859842817119 0 0.397724940797} Cl4 28 1
17 {} {0.796090469204 0.775999005896 0.134259059773} Cl5 29 1
17 {} {0.4279105249 0.775999005896 0.865740940227} Cl6 30 1
17 {} {0.203909530796 0.224000994104 0.865740940227} Cl7 31 1
17 {} {0.5720894751 0.224000994104 0.134259059773} Cl8 32 1
8 {} {0.828859894162 0.482390169755 0.91916972287} O1 33 1
8 {} {0.688749946083 0.482390169755 0.0808302771298} O2 34 1
8 {} {0.171140105838 0.517609830245 0.0808302771298} O3 35 1
8 {} {0.311250053917 0.517609830245 0.91916972287} O4 36 1
8 {} {0.811967493019 0.519442860184 0.423051313469} O5 37 1
8 {} {0.668589646797 0.519442860184 0.576948686531} O6 38 1
8 {} {0.188032506981 0.480557139816 0.576948686531} O7 39 1
8 {} {0.331410353203 0.480557139816 0.423051313469} O8 40 1
8 {} {0.756687525943 0.633282443813 0.656447981027} O9 41 1
8 {} {0.610030030244 0.633282443813 0.343552018973} O10 42 1
8 {} {0.243312474057 0.366717556187 0.343552018973} O11 43 1
8 {} {0.389969969756 0.366717556187 0.656447981027} O12 44 1
8 {} {0.660379860514 0.821397811622 0.455888253719} O13 45 1
8 {} {0.518222317864 0.821397811622 0.544111746281} O14 46 1
8 {} {0.339620139486 0.178602188378 0.544111746281} O15 47 1
8 {} {0.481777682136 0.178602188378 0.455888253719} O16 48 1
8 {} {0.977521119314 0.181259536618 0.950609221827} O17 49 1
8 {} {0.841219334069 0.181259536618 0.0493907781728} O18 50 1
8 {} {0.0224788806865 0.818740463382 0.0493907781728} O19 51 1
8 {} {0.158780665931 0.818740463382 0.950609221827} O20 52 1
8 {} {0.892438633699 0.369461195641 0.153841975304} O21 53 1
8 {} {0.73810017066 0.369461195641 0.846158024696} O22 54 1
8 {} {0.107561366301 0.630538804359 0.846158024696} O23 55 1
8 {} {0.26189982934 0.630538804359 0.153841975304} O24 56 1
8 {} {0.838440607565 0.665871834781 0.530768108422} O25 57 1
8 {} {0.495687557654 0.665871834781 0.469231891578} O26 58 1
8 {} {0.161559392435 0.334128165219 0.469231891578} O27 59 1
8 {} {0.504312442346 0.334128165219 0.530768108422} O28 60 1
8 {} {0.00341309186547 0.335571239707 0.0150131506391} O29 61 1
8 {} {0.661015668428 0.335571239707 0.984986849361} O30 62 1
8 {} {0.996586908135 0.664428760293 0.984986849361} O31 63 1
8 {} {0.338984331572 0.664428760293 0.0150131506391} O32 64 1
8 {} {0.0490182955192 0 0.201463969725} O33 65 1
8 {} {0.950981704481 0 0.798536030275} O34 66 1
8 {} {0.535846366948 0 0.705481730027} O35 67 1
8 {} {0.464153633052 0 0.294518269973} O36 68 1
8 {} {0.0432590357285 0.339814698294 0.641727638927} O37 69 1
8 {} {0.616926265978 0.339814698294 0.358272361073} O38 70 1
8 {} {0.956740964272 0.660185301706 0.358272361073} O39 71 1
8 {} {0.383073734022 0.660185301706 0.641727638927} O40 72 1
8 {} {0.671055164608 0.728287676178 0.1791999209} O41 73 1
8 {} {0.600657159214 0.728287676178 0.8208000791} O42 74 1
8 {} {0.328944835392 0.271712323822 0.8208000791} O43 75 1
8 {} {0.399342840786 0.271712323822 0.1791999209} O44 76 1
8 {} {0.891023939849 0.270878849377 0.675950358919} O45 77 1
8 {} {0.838097210773 0.270878849377 0.324049641081} O46 78 1
8 {} {0.108976060151 0.729121150623 0.324049641081} O47 79 1
8 {} {0.161902789227 0.729121150623 0.675950358919} O48 80 1
8 {} {0.0098740039763 0.374777674571 0.336943202644} O49 81 1
8 {} {0.615348311452 0.374777674571 0.663056797356} O50 82 1
8 {} {0.990125996024 0.625222325429 0.663056797356} O51 83 1
8 {} {0.384651688548 0.625222325429 0.336943202644} O52 84 1
8 {} {0.655526900918 0 0.844215747526} O53 85 1
8 {} {0.344473099082 0 0.155784252474} O54 86 1
1 {} {0.0986108138514 0 0.217609080243} H1 87 1
1 {} {0.901389186149 0 0.782390919757} H2 88 1
1 {} {0.0332577909895 0 0.293262841123} H3 89 1
1 {} {0.96674220901 0 0.706737158877} H4 90 1
1 {} {0.583628492992 0 0.749527565806} H5 91 1
1 {} {0.416371507008 0 0.250472434194} H6 92 1
1 {} {0.509271338683 0 0.784063348617} H7 93 1
1 {} {0.490728661317 0 0.215936651383} H8 94 1
1 {} {0.0963917436946 0.302147321864 0.71957659628} H9 95 1
1 {} {0.601460934441 0.302147321864 0.28042340372} H10 96 1
1 {} {0.903608256305 0.697852678136 0.28042340372} H11 97 1
1 {} {0.398539065559 0.697852678136 0.71957659628} H12 98 1
1 {} {0.0650449379343 0.240094531459 0.615915779208} H13 99 1
1 {} {0.694860530607 0.240094531459 0.384084220792} H14 100 1
1 {} {0.934955062066 0.759905468541 0.384084220792} H15 101 1
1 {} {0.305139469393 0.759905468541 0.615915779208} H16 102 1
1 {} {0.716493570108 0.722447500987 0.135434132552} H17 103 1
1 {} {0.561058928905 0.722447500987 0.864565867448} H18 104 1
1 {} {0.283506429892 0.277552499013 0.864565867448} H19 105 1
1 {} {0.438941071095 0.277552499013 0.135434132552} H20 106 1
1 {} {0.657367672414 0.783075139534 0.269655721816} H21 107 1
1 {} {0.559557198051 0.783075139534 0.730344278184} H22 108 1
1 {} {0.342632327586 0.216924860466 0.730344278184} H23 109 1
1 {} {0.440442801949 0.216924860466 0.269655721816} H24 110 1
1 {} {0.928830529967 0.256657985569 0.604863126934} H25 111 1
1 {} {0.814511484464 0.256657985569 0.395136873066} H26 112 1
1 {} {0.0711694700326 0.743342014431 0.395136873066} H27 113 1
1 {} {0.185488515536 0.743342014431 0.604863126934} H28 114 1
1 {} {0.941478704699 0.209931281921 0.759434678087} H29 115 1
1 {} {0.84859000338 0.209931281921 0.240565321913} H30 116 1
1 {} {0.058521295301 0.790068718079 0.240565321913} H31 117 1
1 {} {0.15140999662 0.790068718079 0.759434678087} H32 118 1
1 {} {0.0748909987112 0.252261469433 0.327796943642} H33 119 1
1 {} {0.672847531855 0.252261469433 0.672203056358} H34 120 1
1 {} {0.925109001289 0.747738530567 0.672203056358} H35 121 1
1 {} {0.327152468145 0.747738530567 0.327796943642} H36 122 1
1 {} {0.951926981207 0.401670888037 0.28680963179} H37 123 1
1 {} {0.646402130756 0.401670888037 0.71319036821} H38 124 1
1 {} {0.0480730187928 0.598329111963 0.71319036821} H39 125 1
1 {} {0.353597869244 0.598329111963 0.28680963179} H40 126 1
1 {} {0.701659396612 0 0.814565202179} H41 127 1
1 {} {0.298340603388 0 0.185434797821} H42 128 1
1 {} {0.658955002854 0 0.946417863201} H43 129 1
1 {} {0.341044997146 0 0.0535821367986} 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} {19.9394603962 12.7909990923 9.64873314154 94.8853125965 96.272706541 38.7912849777} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.93798652 0 -0.2424343613} {9.96899326 8.013372421 -0.1212171806} {-0.9375385342 0 9.603076212}} {{0.0502151268746 0 0.00126770546674} {-0.0623957023001 0.1247914046 0} {0.00490245161085 0 0.104257063114}}
@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
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25 3 0 0
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61 3 0 0
62 3 0 0
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56 16 0 0
37 17 0 0
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45 17 0 0
57 17 0 0
38 18 0 0
42 18 0 0
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58 18 0 0
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47 19 0 0
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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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55 22 0 0
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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3 44 0 {0 1 0} 0
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7 2 1 {0 0 0} 0
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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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20 48 2 {1 0 0} 0
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180 118 80 {0 0 0} 0
181 122 80 {1 0 0} 0
182 119 81 {0 0 0} 0
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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