#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 {} {0.693993257779 0 0.42399072237} K1 1 1
19 {} {0.306006742221 0 0.57600927763} K2 2 1
19 {} {0.188488276537 0 0.91563741122} K3 3 1
19 {} {0.811511723463 0 0.0843625887801} K4 4 1
19 {} {0.884121947179 0.619044428625 0.847880333928} K5 5 1
19 {} {0.496833624197 0.619044428625 0.152119666072} K6 6 1
19 {} {0.115878052821 0.380955571375 0.152119666072} K7 7 1
19 {} {0.503166375803 0.380955571375 0.847880333928} 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 {} {0.750754211273 0.49827491566 0.249187694824} Mg5 13 1
12 {} {0.750970873067 0.49827491566 0.750812305176} Mg6 14 1
12 {} {0.249245788727 0.50172508434 0.750812305176} Mg7 15 1
12 {} {0.249029126933 0.50172508434 0.249187694824} Mg8 16 1
16 {} {0.766956160725 0.661939582176 0.516785875412} S1 17 1
16 {} {0.5711042571 0.661939582176 0.483214124588} S2 18 1
16 {} {0.233043839275 0.338060417824 0.483214124588} S3 19 1
16 {} {0.4288957429 0.338060417824 0.516785875412} S4 20 1
16 {} {0.732273379025 0.336216236867 0.984343224551} S5 21 1
16 {} {0.931510384109 0.336216236867 0.0156567754486} S6 22 1
16 {} {0.267726620975 0.663783763133 0.0156567754486} S7 23 1
16 {} {0.0684896158912 0.663783763133 0.984343224551} S8 24 1
17 {} {0.210693205095 0 0.26148779306} Cl1 25 1
17 {} {0.789306794905 0 0.73851220694} Cl2 26 1
17 {} {0.130818789344 0 0.581836206515} Cl3 27 1
17 {} {0.869181210656 0 0.418163793485} Cl4 28 1
17 {} {0.791294751742 0.782599710023 0.138372505205} Cl5 29 1
17 {} {0.426105538235 0.782599710023 0.861627494795} Cl6 30 1
17 {} {0.208705248258 0.217400289977 0.861627494795} Cl7 31 1
17 {} {0.573894461765 0.217400289977 0.138372505205} Cl8 32 1
8 {} {0.835499133588 0.470920311795 0.920025836402} O1 33 1
8 {} {0.693580554617 0.470920311795 0.0799741635984} O2 34 1
8 {} {0.164500866412 0.529079688205 0.0799741635984} O3 35 1
8 {} {0.306419445383 0.529079688205 0.920025836402} O4 36 1
8 {} {0.810943885408 0.525515305523 0.42054844702} O5 37 1
8 {} {0.663540809068 0.525515305523 0.57945155298} O6 38 1
8 {} {0.189056114592 0.474484694477 0.57945155298} O7 39 1
8 {} {0.336459190932 0.474484694477 0.42054844702} O8 40 1
8 {} {0.757361769098 0.635706202638 0.660177271657} O9 41 1
8 {} {0.606932028264 0.635706202638 0.339822728343} O10 42 1
8 {} {0.242638230902 0.364293797362 0.339822728343} O11 43 1
8 {} {0.393067971736 0.364293797362 0.660177271657} O12 44 1
8 {} {0.658987111022 0.825978570387 0.456212116428} O13 45 1
8 {} {0.515034318591 0.825978570387 0.543787883572} O14 46 1
8 {} {0.341012888978 0.174021429613 0.543787883572} O15 47 1
8 {} {0.484965681409 0.174021429613 0.456212116428} O16 48 1
8 {} {0.985687567528 0.170469415319 0.964788536488} O17 49 1
8 {} {0.843843017152 0.170469415319 0.0352114635123} O18 50 1
8 {} {0.0143124324716 0.829530584681 0.0352114635123} O19 51 1
8 {} {0.156156982848 0.829530584681 0.964788536488} O20 52 1
8 {} {0.895701784279 0.367751411204 0.162573371244} O21 53 1
8 {} {0.736546804517 0.367751411204 0.837426628756} O22 54 1
8 {} {0.104298215721 0.632248588796 0.837426628756} O23 55 1
8 {} {0.263453195483 0.632248588796 0.162573371244} O24 56 1
8 {} {0.837589761436 0.673363577135 0.528948241942} O25 57 1
8 {} {0.489046661428 0.673363577135 0.471051758058} O26 58 1
8 {} {0.162410238564 0.326636422865 0.471051758058} O27 59 1
8 {} {0.510953338572 0.326636422865 0.528948241942} O28 60 1
8 {} {0.00947495725936 0.330279497052 0.0155311624837} O29 61 1
8 {} {0.660245545689 0.330279497052 0.984468837516} O30 62 1
8 {} {0.990525042741 0.669720502948 0.984468837516} O31 63 1
8 {} {0.339754454311 0.669720502948 0.0155311624837} O32 64 1
8 {} {0.0522803776249 0 0.243907568959} O33 65 1
8 {} {0.947719622375 0 0.756092431041} O34 66 1
8 {} {0.532491244335 0 0.713166359995} O35 67 1
8 {} {0.467508755665 0 0.286833640005} O36 68 1
8 {} {0.0365370007169 0.345425791424 0.650713691778} O37 69 1
8 {} {0.618037207859 0.345425791424 0.349286308222} O38 70 1
8 {} {0.963462999283 0.654574208576 0.349286308222} O39 71 1
8 {} {0.381962792141 0.654574208576 0.650713691778} O40 72 1
8 {} {0.668908127898 0.725273888915 0.170852765526} O41 73 1
8 {} {0.605817983187 0.725273888915 0.829147234474} O42 74 1
8 {} {0.331091872102 0.274726111085 0.829147234474} O43 75 1
8 {} {0.394182016813 0.274726111085 0.170852765526} O44 76 1
8 {} {0.884620956856 0.271307677461 0.662594807569} O45 77 1
8 {} {0.844071365683 0.271307677461 0.337405192431} O46 78 1
8 {} {0.115379043144 0.728692322539 0.337405192431} O47 79 1
8 {} {0.155928634317 0.728692322539 0.662594807569} O48 80 1
8 {} {0.0126989529643 0.369067031655 0.339875686969} O49 81 1
8 {} {0.61823401538 0.369067031655 0.660124313031} O50 82 1
8 {} {0.987301047036 0.630932968345 0.660124313031} O51 83 1
8 {} {0.38176598462 0.630932968345 0.339875686969} O52 84 1
8 {} {0.652712604207 0 0.849764583882} O53 85 1
8 {} {0.347287395793 0 0.150235416118} O54 86 1
1 {} {0.100310340039 0 0.217766459852} H1 87 1
1 {} {0.899689659961 0 0.782233540148} H2 88 1
1 {} {0.0608331823064 0 0.349208321938} H3 89 1
1 {} {0.939166817694 0 0.650791678062} H4 90 1
1 {} {0.581434316319 0 0.757095233874} H5 91 1
1 {} {0.418565683681 0 0.242904766126} H6 92 1
1 {} {0.506159411666 0 0.795847696832} H7 93 1
1 {} {0.493840588334 0 0.204152303168} H8 94 1
1 {} {0.0937531515838 0.302654512532 0.726079014769} H9 95 1
1 {} {0.603592335885 0.302654512532 0.273920985231} H10 96 1
1 {} {0.906246848416 0.697345487468 0.273920985231} H11 97 1
1 {} {0.396407664115 0.697345487468 0.726079014769} H12 98 1
1 {} {0.0562524734822 0.24840239024 0.619873522628} H13 99 1
1 {} {0.695345136277 0.24840239024 0.380126477372} H14 100 1
1 {} {0.943747526518 0.75159760976 0.380126477372} H15 101 1
1 {} {0.304654863723 0.75159760976 0.619873522628} H16 102 1
1 {} {0.715530713314 0.723544793726 0.134280487842} H17 103 1
1 {} {0.56092449296 0.723544793726 0.865719512158} H18 104 1
1 {} {0.284469286686 0.276455206274 0.865719512158} H19 105 1
1 {} {0.43907550704 0.276455206274 0.134280487842} H20 106 1
1 {} {0.64801527703 0.784375870836 0.262763012836} H21 107 1
1 {} {0.567608852134 0.784375870836 0.737236987164} H22 108 1
1 {} {0.35198472297 0.215624129164 0.737236987164} H23 109 1
1 {} {0.432391147866 0.215624129164 0.262763012836} H24 110 1
1 {} {0.948519517279 0.220547127121 0.619466288241} H25 111 1
1 {} {0.830933355599 0.220547127121 0.380533711759} H26 112 1
1 {} {0.0514804827206 0.779452872879 0.380533711759} H27 113 1
1 {} {0.169066644401 0.779452872879 0.619466288241} H28 114 1
1 {} {0.909338073289 0.183872903299 0.720459190451} H29 115 1
1 {} {0.906789023412 0.183872903299 0.279540809549} H30 116 1
1 {} {0.0906619267113 0.816127096701 0.279540809549} H31 117 1
1 {} {0.0932109765879 0.816127096701 0.720459190451} H32 118 1
1 {} {0.0793618027531 0.247090488177 0.328844380221} H33 119 1
1 {} {0.67354770907 0.247090488177 0.671155619779} H34 120 1
1 {} {0.920638197247 0.752909511823 0.671155619779} H35 121 1
1 {} {0.32645229093 0.752909511823 0.328844380221} H36 122 1
1 {} {0.954897004038 0.3928646683 0.289766117421} H37 123 1
1 {} {0.652238327662 0.3928646683 0.710233882579} H38 124 1
1 {} {0.0451029959619 0.6071353317 0.710233882579} H39 125 1
1 {} {0.347761672338 0.6071353317 0.289766117421} H40 126 1
1 {} {0.699698379604 0 0.818092673239} H41 127 1
1 {} {0.300301620396 0 0.181907326761} H42 128 1
1 {} {0.656916353913 0 0.954789539534} H43 129 1
1 {} {0.343083646087 0 0.0452104604657} 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} {19.5824561497 12.6453938362 9.40812205807 94.2876760468 95.5410096415 39.2591074526} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.58215064 0 -0.1093853997} {9.791075321 8.002364528 -0.05469269986} {-0.8561098751 0 9.369089419}} {{0.051092992954 0 0.000596517677034} {-0.0624815325897 0.124963065167 0} {0.00466867310794 0 0.106788465765}}
@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
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60 2 0 0
63 2 0 0
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25 3 0 0
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28 3 0 0
31 3 0 0
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61 3 0 0
62 3 0 0
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57 17 0 0
38 18 0 0
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39 19 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
48 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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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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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
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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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189 128 84 {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