#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 {} {0.700233540101 0 0.430682566745} K1 1 1
19 {} {0.299766459899 0 0.569317433255} K2 2 1
19 {} {0.190163532075 0 0.921596885521} K3 3 1
19 {} {0.809836467925 0 0.0784031144785} K4 4 1
19 {} {0.880166853716 0.629584437566 0.844606985157} K5 5 1
19 {} {0.490248708718 0.629584437566 0.155393014843} K6 6 1
19 {} {0.119833146284 0.370415562434 0.155393014843} K7 7 1
19 {} {0.509751291282 0.370415562434 0.844606985157} 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 {} {0.747921073355 0.506942833566 0.249815181037} Mg5 13 1
12 {} {0.745136093078 0.506942833566 0.750184818963} Mg6 14 1
12 {} {0.252078926645 0.493057166434 0.750184818963} Mg7 15 1
12 {} {0.254863906922 0.493057166434 0.249815181037} Mg8 16 1
16 {} {0.763988510637 0.667484231393 0.516194006069} S1 17 1
16 {} {0.56852725797 0.667484231393 0.483805993931} S2 18 1
16 {} {0.236011489363 0.332515768607 0.483805993931} S3 19 1
16 {} {0.43147274203 0.332515768607 0.516194006069} S4 20 1
16 {} {0.730829933109 0.341486372863 0.988069893014} S5 21 1
16 {} {0.927683694028 0.341486372863 0.0119301069856} S6 22 1
16 {} {0.269170066891 0.658513627137 0.0119301069856} S7 23 1
16 {} {0.0723163059716 0.658513627137 0.988069893014} S8 24 1
17 {} {0.208186319448 0 0.262721886349} Cl1 25 1
17 {} {0.791813680552 0 0.737278113651} Cl2 26 1
17 {} {0.133568408346 0 0.598362479761} Cl3 27 1
17 {} {0.866431591654 0 0.401637520239} Cl4 28 1
17 {} {0.797132029283 0.777273439982 0.150815765138} Cl5 29 1
17 {} {0.425594530736 0.777273439982 0.849184234862} Cl6 30 1
17 {} {0.202867970717 0.222726560018 0.849184234862} Cl7 31 1
17 {} {0.574405469264 0.222726560018 0.150815765138} Cl8 32 1
8 {} {0.824834793648 0.488628456818 0.925062136714} O1 33 1
8 {} {0.686536749534 0.488628456818 0.074937863286} O2 34 1
8 {} {0.175165206352 0.511371543182 0.074937863286} O3 35 1
8 {} {0.313463250466 0.511371543182 0.925062136714} O4 36 1
8 {} {0.812881563986 0.520147386768 0.425957501602} O5 37 1
8 {} {0.666971049246 0.520147386768 0.574042498398} O6 38 1
8 {} {0.187118436014 0.479852613232 0.574042498398} O7 39 1
8 {} {0.333028950754 0.479852613232 0.425957501602} O8 40 1
8 {} {0.7494947549 0.649022737463 0.66251686922} O9 41 1
8 {} {0.601482507637 0.649022737463 0.33748313078} O10 42 1
8 {} {0.2505052451 0.350977262537 0.33748313078} O11 43 1
8 {} {0.398517492363 0.350977262537 0.66251686922} O12 44 1
8 {} {0.659212521099 0.826877458895 0.446866582627} O13 45 1
8 {} {0.513910020006 0.826877458895 0.553133417373} O14 46 1
8 {} {0.340787478901 0.173122541105 0.553133417373} O15 47 1
8 {} {0.486089979994 0.173122541105 0.446866582627} O16 48 1
8 {} {0.979026004706 0.181243012391 0.94625260516} O17 49 1
8 {} {0.839730982904 0.181243012391 0.0537473948398} O18 50 1
8 {} {0.0209739952943 0.818756987609 0.0537473948398} O19 51 1
8 {} {0.160269017096 0.818756987609 0.94625260516} O20 52 1
8 {} {0.89722557808 0.360914943439 0.162203734188} O21 53 1
8 {} {0.741859478482 0.360914943439 0.837796265812} O22 54 1
8 {} {0.10277442192 0.639085056561 0.837796265812} O23 55 1
8 {} {0.258140521518 0.639085056561 0.162203734188} O24 56 1
8 {} {0.837005444267 0.675200392366 0.526976743332} O25 57 1
8 {} {0.487794163367 0.675200392366 0.473023256668} O26 58 1
8 {} {0.162994555733 0.324799607634 0.473023256668} O27 59 1
8 {} {0.512205836633 0.324799607634 0.526976743332} O28 60 1
8 {} {0.00421789247623 0.339238519124 0.00932747427498} O29 61 1
8 {} {0.656543588399 0.339238519124 0.990672525725} O30 62 1
8 {} {0.995782107524 0.660761480876 0.990672525725} O31 63 1
8 {} {0.343456411601 0.660761480876 0.00932747427498} O32 64 1
8 {} {0.0426149148639 0 0.2129957167} O33 65 1
8 {} {0.957385085136 0 0.7870042833} O34 66 1
8 {} {0.532714453535 0 0.711717839785} O35 67 1
8 {} {0.467285546465 0 0.288282160215} O36 68 1
8 {} {0.0293879224358 0.348395436427 0.647451661454} O37 69 1
8 {} {0.622216641138 0.348395436427 0.352548338546} O38 70 1
8 {} {0.970612077564 0.651604563573 0.352548338546} O39 71 1
8 {} {0.377783358862 0.651604563573 0.647451661454} O40 72 1
8 {} {0.678054239747 0.716564854117 0.142491402157} O41 73 1
8 {} {0.605380906136 0.716564854117 0.857508597843} O42 74 1
8 {} {0.321945760253 0.283435145883 0.857508597843} O43 75 1
8 {} {0.394619093864 0.283435145883 0.142491402157} O44 76 1
8 {} {0.884505362708 0.295809219536 0.646542343883} O45 77 1
8 {} {0.819685417756 0.295809219536 0.353457656117} O46 78 1
8 {} {0.115494637292 0.704190780464 0.353457656117} O47 79 1
8 {} {0.180314582244 0.704190780464 0.646542343883} O48 80 1
8 {} {0.00990613677353 0.373868560453 0.336333833457} O49 81 1
8 {} {0.616225302774 0.373868560453 0.663666166543} O50 82 1
8 {} {0.990093863226 0.626131439547 0.663666166543} O51 83 1
8 {} {0.383774697226 0.626131439547 0.336333833457} O52 84 1
8 {} {0.653756388332 0 0.859638392557} O53 85 1
8 {} {0.346243611668 0 0.140361607443} O54 86 1
1 {} {0.0927903576203 0 0.23648853005} H1 87 1
1 {} {0.90720964238 0 0.76351146995} H2 88 1
1 {} {0.0216446344261 0 0.30476821845} H3 89 1
1 {} {0.978355365574 0 0.69523178155} H4 90 1
1 {} {0.579216124829 0 0.763934834949} H5 91 1
1 {} {0.420783875171 0 0.236065165051} H6 92 1
1 {} {0.500048492494 0 0.78564730765} H7 93 1
1 {} {0.499951507506 0 0.21435269235} H8 94 1
1 {} {0.0866834635875 0.305467735675 0.722889210579} H9 95 1
1 {} {0.607848800737 0.305467735675 0.277110789421} H10 96 1
1 {} {0.913316536413 0.694532264325 0.277110789421} H11 97 1
1 {} {0.392151199263 0.694532264325 0.722889210579} H12 98 1
1 {} {0.0528850156872 0.246903676261 0.61638403035} H13 99 1
1 {} {0.700211308051 0.246903676261 0.38361596965} H14 100 1
1 {} {0.947114984313 0.753096323739 0.38361596965} H15 101 1
1 {} {0.299788691949 0.753096323739 0.61638403035} H16 102 1
1 {} {0.715739974297 0.668945395251 0.050589582936} H17 103 1
1 {} {0.615314630453 0.668945395251 0.949410417064} H18 104 1
1 {} {0.284260025703 0.331054604749 0.949410417064} H19 105 1
1 {} {0.384685369547 0.331054604749 0.050589582936} H20 106 1
1 {} {0.701340176169 0.759160336133 0.187004362167} H21 107 1
1 {} {0.539499487698 0.759160336133 0.812995637833} H22 108 1
1 {} {0.298659823831 0.240839663867 0.812995637833} H23 109 1
1 {} {0.460500512302 0.240839663867 0.187004362167} H24 110 1
1 {} {0.890570849539 0.325934013271 0.557146245937} H25 111 1
1 {} {0.78349513719 0.325934013271 0.442853754063} H26 112 1
1 {} {0.109429150461 0.674065986729 0.442853754063} H27 113 1
1 {} {0.21650486281 0.674065986729 0.557146245937} H28 114 1
1 {} {0.956691514149 0.211450344347 0.696661497974} H29 115 1
1 {} {0.831858141504 0.211450344347 0.303338502026} H30 116 1
1 {} {0.0433084858514 0.788549655653 0.303338502026} H31 117 1
1 {} {0.168141858496 0.788549655653 0.696661497974} H32 118 1
1 {} {0.0758310704366 0.249167535423 0.327185703313} H33 119 1
1 {} {0.67500139414 0.249167535423 0.672814296687} H34 120 1
1 {} {0.924168929563 0.750832464577 0.672814296687} H35 121 1
1 {} {0.32499860586 0.750832464577 0.327185703313} H36 122 1
1 {} {0.950783782585 0.400721595447 0.287404889505} H37 123 1
1 {} {0.648494621968 0.400721595447 0.712595110495} H38 124 1
1 {} {0.0492162174149 0.599278404553 0.712595110495} H39 125 1
1 {} {0.351505378032 0.599278404553 0.287404889505} H40 126 1
1 {} {0.700905174735 0 0.825282539701} H41 127 1
1 {} {0.299094825265 0 0.174717460299} H42 128 1
1 {} {0.658224820883 0 0.96580977303} H43 129 1
1 {} {0.341775179117 0 0.0341902269703} 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} {19.4310762705 12.5110906794 9.28075298468 93.4024011228 94.3831085597 39.0538586996} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.43084877 0 0.09402715862} {9.715424383 7.882620679 0.04701357931} {-0.7540523114 0 9.250069247}} {{0.0514442623531 0 -0.000522932065393} {-0.0634306812745 0.126861362575 0} {0.00419366211212 0 0.108064670131}}
@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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24 2 0 0
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48 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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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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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