#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 {} {0.696380191345 0 0.414277444575} K1 1 1
19 {} {0.303619808655 0 0.585722555425} K2 2 1
19 {} {0.192072611253 0 0.948210888566} K3 3 1
19 {} {0.807927388747 0 0.0517891114338} K4 4 1
19 {} {0.887838347068 0.61481745091 0.841833596418} K5 5 1
19 {} {0.497344202022 0.61481745091 0.158166403582} K6 6 1
19 {} {0.112161652932 0.38518254909 0.158166403582} K7 7 1
19 {} {0.502655797978 0.38518254909 0.841833596418} 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 {} {0.750711048018 0.497792451043 0.242258130657} Mg5 13 1
12 {} {0.75149650094 0.497792451043 0.757741869343} Mg6 14 1
12 {} {0.249288951982 0.502207548957 0.757741869343} Mg7 15 1
12 {} {0.24850349906 0.502207548957 0.242258130657} Mg8 16 1
16 {} {0.76477995376 0.662660407105 0.517611085392} S1 17 1
16 {} {0.572559639135 0.662660407105 0.482388914608} S2 18 1
16 {} {0.23522004624 0.337339592895 0.482388914608} S3 19 1
16 {} {0.427440360865 0.337339592895 0.517611085392} S4 20 1
16 {} {0.730846896074 0.340350868948 0.983000353752} S5 21 1
16 {} {0.928802234978 0.340350868948 0.0169996462481} S6 22 1
16 {} {0.269153103926 0.659649131052 0.0169996462481} S7 23 1
16 {} {0.0711977650221 0.659649131052 0.983000353752} S8 24 1
17 {} {0.203169422177 0 0.289530637738} Cl1 25 1
17 {} {0.796830577823 0 0.710469362262} Cl2 26 1
17 {} {0.135898141259 0 0.63117042804} Cl3 27 1
17 {} {0.864101858741 0 0.36882957196} Cl4 28 1
17 {} {0.793544855288 0.779041919013 0.132241136218} Cl5 29 1
17 {} {0.427413225699 0.779041919013 0.867758863782} Cl6 30 1
17 {} {0.206455144712 0.220958080987 0.867758863782} Cl7 31 1
17 {} {0.572586774301 0.220958080987 0.132241136218} Cl8 32 1
8 {} {0.83139482133 0.478790898162 0.924841469194} O1 33 1
8 {} {0.689814280508 0.478790898162 0.0751585308059} O2 34 1
8 {} {0.16860517867 0.521209101838 0.0751585308059} O3 35 1
8 {} {0.310185719492 0.521209101838 0.924841469194} O4 36 1
8 {} {0.809030471234 0.521185712921 0.427353761196} O5 37 1
8 {} {0.669783815845 0.521185712921 0.572646238804} O6 38 1
8 {} {0.190969528766 0.478814287079 0.572646238804} O7 39 1
8 {} {0.330216184155 0.478814287079 0.427353761196} O8 40 1
8 {} {0.750690213247 0.645760677039 0.660640980568} O9 41 1
8 {} {0.603549109714 0.645760677039 0.339359019432} O10 42 1
8 {} {0.249309786753 0.354239322961 0.339359019432} O11 43 1
8 {} {0.396450890286 0.354239322961 0.660640980568} O12 44 1
8 {} {0.659331698233 0.823601646017 0.450804219857} O13 45 1
8 {} {0.51706665575 0.823601646017 0.549195780143} O14 46 1
8 {} {0.340668301767 0.176398353983 0.549195780143} O15 47 1
8 {} {0.48293334425 0.176398353983 0.450804219857} O16 48 1
8 {} {0.98177081065 0.178475741672 0.960393019312} O17 49 1
8 {} {0.839753447679 0.178475741672 0.0396069806884} O18 50 1
8 {} {0.0182291893504 0.821524258328 0.0396069806884} O19 51 1
8 {} {0.160246552321 0.821524258328 0.960393019312} O20 52 1
8 {} {0.894168756202 0.368740450035 0.163519027141} O21 53 1
8 {} {0.737090793763 0.368740450035 0.836480972859} O22 54 1
8 {} {0.105831243798 0.631259549965 0.836480972859} O23 55 1
8 {} {0.262909206237 0.631259549965 0.163519027141} O24 56 1
8 {} {0.837541377721 0.669089412598 0.526609595205} O25 57 1
8 {} {0.49336920968 0.669089412598 0.473390404795} O26 58 1
8 {} {0.162458622279 0.330910587402 0.473390404795} O27 59 1
8 {} {0.50663079032 0.330910587402 0.526609595205} O28 60 1
8 {} {0.00530593976585 0.337325672328 0.0195631929216} O29 61 1
8 {} {0.657368387906 0.337325672328 0.980436807078} O30 62 1
8 {} {0.994694060234 0.662674327672 0.980436807078} O31 63 1
8 {} {0.342631612094 0.662674327672 0.0195631929216} O32 64 1
8 {} {0.0374770172395 0 0.213069018176} O33 65 1
8 {} {0.962522982761 0 0.786930981824} O34 66 1
8 {} {0.537226400531 0 0.707143938462} O35 67 1
8 {} {0.462773599469 0 0.292856061538} O36 68 1
8 {} {0.041094451886 0.342660419628 0.648463418366} O37 69 1
8 {} {0.616245128486 0.342660419628 0.351536581634} O38 70 1
8 {} {0.958905548114 0.657339580372 0.351536581634} O39 71 1
8 {} {0.383754871514 0.657339580372 0.648463418366} O40 72 1
8 {} {0.670614317789 0.725224285734 0.1730692201} O41 73 1
8 {} {0.604161396478 0.725224285734 0.8269307799} O42 74 1
8 {} {0.329385682211 0.274775714266 0.8269307799} O43 75 1
8 {} {0.395838603522 0.274775714266 0.1730692201} O44 76 1
8 {} {0.885819428086 0.299170009851 0.645394018521} O45 77 1
8 {} {0.815010562062 0.299170009851 0.354605981479} O46 78 1
8 {} {0.114180571914 0.700829990149 0.354605981479} O47 79 1
8 {} {0.184989437938 0.700829990149 0.645394018521} O48 80 1
8 {} {0.00916057545849 0.374347962623 0.340556628446} O49 81 1
8 {} {0.616491461919 0.374347962623 0.659443371554} O50 82 1
8 {} {0.990839424542 0.625652037377 0.659443371554} O51 83 1
8 {} {0.383508538081 0.625652037377 0.340556628446} O52 84 1
8 {} {0.661348918539 0 0.833479440817} O53 85 1
8 {} {0.338651081461 0 0.166520559183} O54 86 1
1 {} {0.0865677811006 0 0.243497619614} H1 87 1
1 {} {0.913432218899 0 0.756502380386} H2 88 1
1 {} {0.0135790521723 0 0.29805764785} H3 89 1
1 {} {0.986420947828 0 0.70194235215} H4 90 1
1 {} {0.586170855076 0 0.746131994004} H5 91 1
1 {} {0.413829144924 0 0.253868005996} H6 92 1
1 {} {0.511781510991 0 0.790116801815} H7 93 1
1 {} {0.488218489009 0 0.209883198185} H8 94 1
1 {} {0.095372577867 0.304111641857 0.725887654731} H9 95 1
1 {} {0.600515780276 0.304111641857 0.274112345269} H10 96 1
1 {} {0.904627422133 0.695888358143 0.274112345269} H11 97 1
1 {} {0.399484219724 0.695888358143 0.725887654731} H12 98 1
1 {} {0.0594317102658 0.245703532136 0.62756117591} H13 99 1
1 {} {0.694864757598 0.245703532136 0.37243882409} H14 100 1
1 {} {0.940568289734 0.754296467864 0.37243882409} H15 101 1
1 {} {0.305135242402 0.754296467864 0.62756117591} H16 102 1
1 {} {0.716505547633 0.720154783174 0.128151829539} H17 103 1
1 {} {0.563339669193 0.720154783174 0.871848170461} H18 104 1
1 {} {0.283494452367 0.279845216826 0.871848170461} H19 105 1
1 {} {0.436660330807 0.279845216826 0.128151829539} H20 106 1
1 {} {0.655298609164 0.781904207564 0.263926080089} H21 107 1
1 {} {0.562797183272 0.781904207564 0.736073919911} H22 108 1
1 {} {0.344701390836 0.218095792436 0.736073919911} H23 109 1
1 {} {0.437202816728 0.218095792436 0.263926080089} H24 110 1
1 {} {0.882607906439 0.338404075739 0.55635939973} H25 111 1
1 {} {0.778988017822 0.338404075739 0.44364060027} H26 112 1
1 {} {0.117392093561 0.661595924261 0.44364060027} H27 113 1
1 {} {0.221011982178 0.661595924261 0.55635939973} H28 114 1
1 {} {0.961780407335 0.208963578689 0.680322530484} H29 115 1
1 {} {0.829256013976 0.208963578689 0.319677469516} H30 116 1
1 {} {0.0382195926652 0.791036421311 0.319677469516} H31 117 1
1 {} {0.170743986024 0.791036421311 0.680322530484} H32 118 1
1 {} {0.0740482885538 0.251452872165 0.33534125319} H33 119 1
1 {} {0.674498839281 0.251452872165 0.66465874681} H34 120 1
1 {} {0.925951711446 0.748547127835 0.66465874681} H35 121 1
1 {} {0.325501160719 0.748547127835 0.33534125319} H36 122 1
1 {} {0.952213054386 0.399272512277 0.286720055116} H37 123 1
1 {} {0.648514433337 0.399272512277 0.713279944884} H38 124 1
1 {} {0.0477869456138 0.600727487723 0.713279944884} H39 125 1
1 {} {0.351485566663 0.600727487723 0.286720055116} H40 126 1
1 {} {0.70785801581 0 0.800385995772} H41 127 1
1 {} {0.29214198419 0 0.199614004228} H42 128 1
1 {} {0.664815878036 0 0.937281203204} H43 129 1
1 {} {0.335184121964 0 0.0627187967961} 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} {19.6639643505 12.6921576013 9.49399886712 94.1159891284 95.3164087462 39.2266725062} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.66382638 0 -0.0736618972} {9.831913192 8.026393402 -0.0368309486} {-0.844255516 0 9.456386578}} {{0.050871815926 0 0.000396273401496} {-0.0622944796074 0.124588959189 0} {0.00454177828394 0 0.105784016733}}
@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
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6 2 0 0
24 2 0 0
26 2 0 0
29 2 0 0
30 2 0 0
48 2 0 0
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63 2 0 0
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61 3 0 0
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38 18 0 0
42 18 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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121 83 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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181 122 80 {1 0 0} 0
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184 120 82 {0 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