#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 {} {0.694497944046 1.4e-15 0.419600174609} K1 1 1
19 {} {0.305502055954 -1.4e-15 0.580399825391} K2 2 1
19 {} {0.191009300757 -4.5e-15 0.932973226632} K3 3 1
19 {} {0.808990699243 4.5e-15 0.0670267733678} K4 4 1
19 {} {0.887906735438 0.614930352575 0.841745982216} K5 5 1
19 {} {0.497162911987 0.614930352575 0.158254017784} K6 6 1
19 {} {0.112093264562 0.385069647425 0.158254017784} K7 7 1
19 {} {0.502837088013 0.385069647425 0.841745982216} 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 {} {0.751442790675 0.500401127445 0.246460817066} Mg5 13 1
12 {} {0.74815608188 0.500401127445 0.753539182934} Mg6 14 1
12 {} {0.248557209325 0.499598872555 0.753539182934} Mg7 15 1
12 {} {0.25184391812 0.499598872555 0.246460817066} Mg8 16 1
16 {} {0.767313255659 0.657710276525 0.518011217954} S1 17 1
16 {} {0.574976477816 0.657710276525 0.481988782046} S2 18 1
16 {} {0.232686744341 0.342289723475 0.481988782046} S3 19 1
16 {} {0.425023522184 0.342289723475 0.518011217954} S4 20 1
16 {} {0.731332948682 0.342154126333 0.987753487752} S5 21 1
16 {} {0.926512924985 0.342154126333 0.0122465122481} S6 22 1
16 {} {0.268667051318 0.657845873667 0.0122465122481} S7 23 1
16 {} {0.0734870750154 0.657845873667 0.987753487752} S8 24 1
17 {} {0.208264377844 -3.4e-15 0.273227811414} Cl1 25 1
17 {} {0.791735622156 3.4e-15 0.726772188586} Cl2 26 1
17 {} {0.142093572536 -8.3e-15 0.60997128506} Cl3 27 1
17 {} {0.857906427464 8.3e-15 0.39002871494} Cl4 28 1
17 {} {0.794097017435 0.777420416725 0.133086073184} Cl5 29 1
17 {} {0.42848256584 0.777420416725 0.866913926816} Cl6 30 1
17 {} {0.205902982565 0.222579583275 0.866913926816} Cl7 31 1
17 {} {0.57151743416 0.222579583275 0.133086073184} Cl8 32 1
8 {} {0.829611033601 0.480714338085 0.920713839675} O1 33 1
8 {} {0.689674618314 0.480714338085 0.0792861603247} O2 34 1
8 {} {0.170388966399 0.519285661915 0.0792861603247} O3 35 1
8 {} {0.310325381686 0.519285661915 0.920713839675} O4 36 1
8 {} {0.811479594424 0.519397095367 0.424543933014} O5 37 1
8 {} {0.669123310209 0.519397095367 0.575456066986} O6 38 1
8 {} {0.188520405576 0.480602904633 0.575456066986} O7 39 1
8 {} {0.330876689791 0.480602904633 0.424543933014} O8 40 1
8 {} {0.756163181994 0.634947410611 0.65838678532} O9 41 1
8 {} {0.608889407394 0.634947410611 0.34161321468} O10 42 1
8 {} {0.243836818006 0.365052589389 0.34161321468} O11 43 1
8 {} {0.391110592606 0.365052589389 0.65838678532} O12 44 1
8 {} {0.66028993343 0.821064707812 0.455594727242} O13 45 1
8 {} {0.518645348758 0.821064707812 0.544405272758} O14 46 1
8 {} {0.33971006657 0.178935292188 0.544405272758} O15 47 1
8 {} {0.481354651242 0.178935292188 0.455594727242} O16 48 1
8 {} {0.978693994529 0.18025177079 0.951534430749} O17 49 1
8 {} {0.841054234681 0.18025177079 0.0484655692512} O18 50 1
8 {} {0.021306005471 0.81974822921 0.0484655692512} O19 51 1
8 {} {0.158945765319 0.81974822921 0.951534430749} O20 52 1
8 {} {0.893696152216 0.367223284039 0.156080315245} O21 53 1
8 {} {0.739080563745 0.367223284039 0.843919684755} O22 54 1
8 {} {0.106303847784 0.632776715961 0.843919684755} O23 55 1
8 {} {0.260919436255 0.632776715961 0.156080315245} O24 56 1
8 {} {0.838272848167 0.666545203615 0.529983433629} O25 57 1
8 {} {0.495181948218 0.666545203615 0.470016566371} O26 58 1
8 {} {0.161727151833 0.333454796385 0.470016566371} O27 59 1
8 {} {0.504818051782 0.333454796385 0.529983433629} O28 60 1
8 {} {0.00398742472568 0.335480216815 0.0158954011669} O29 61 1
8 {} {0.660532358459 0.335480216815 0.984104598833} O30 62 1
8 {} {0.996012575274 0.664519783185 0.984104598833} O31 63 1
8 {} {0.339467641541 0.664519783185 0.0158954011669} O32 64 1
8 {} {0.0458123139589 -2.8e-15 0.205220202} O33 65 1
8 {} {0.954187686041 2.8e-15 0.794779798} O34 66 1
8 {} {0.535955704466 1e-16 0.706074049186} O35 67 1
8 {} {0.464044295534 -1e-16 0.293925950814} O36 68 1
8 {} {0.0423819075566 0.342404781103 0.645390121868} O37 69 1
8 {} {0.61521331134 0.342404781103 0.354609878132} O38 70 1
8 {} {0.957618092443 0.657595218897 0.354609878132} O39 71 1
8 {} {0.38478668866 0.657595218897 0.645390121868} O40 72 1
8 {} {0.670846225058 0.727658609559 0.178761317272} O41 73 1
8 {} {0.601495165383 0.727658609559 0.821238682728} O42 74 1
8 {} {0.329153774942 0.272341390441 0.821238682728} O43 75 1
8 {} {0.398504834617 0.272341390441 0.178761317272} O44 76 1
8 {} {0.890378570233 0.275616362645 0.670748085558} O45 77 1
8 {} {0.834005067121 0.275616362645 0.329251914442} O46 78 1
8 {} {0.109621429767 0.724383637355 0.329251914442} O47 79 1
8 {} {0.165994932879 0.724383637355 0.670748085558} O48 80 1
8 {} {0.0104421189593 0.372917818464 0.338744718666} O49 81 1
8 {} {0.616640072577 0.372917818464 0.661255281334} O50 82 1
8 {} {0.989557881041 0.627082181536 0.661255281334} O51 83 1
8 {} {0.383359927423 0.627082181536 0.338744718666} O52 84 1
8 {} {0.657083934717 4e-15 0.840625491908} O53 85 1
8 {} {0.342916065283 -4e-15 0.159374508092} O54 86 1
1 {} {0.0953446818884 -7e-15 0.225966288888} H1 87 1
1 {} {0.904655318112 7e-15 0.774033711112} H2 88 1
1 {} {0.0276422973396 -1.9e-15 0.295259918182} H3 89 1
1 {} {0.97235770266 1.9e-15 0.704740081818} H4 90 1
1 {} {0.584167112283 2e-16 0.748138630039} H5 91 1
1 {} {0.415832887717 -2e-16 0.251861369961} H6 92 1
1 {} {0.509991266498 -8e-16 0.786289181626} H7 93 1
1 {} {0.490008733502 8e-16 0.213710818374} H8 94 1
1 {} {0.0955265785929 0.305817265406 0.722971344498} H9 95 1
1 {} {0.598656156001 0.305817265407 0.277028655502} H10 96 1
1 {} {0.904473421407 0.694182734594 0.277028655502} H11 97 1
1 {} {0.401343843999 0.694182734593 0.722971344498} H12 98 1
1 {} {0.0649546907326 0.241744801107 0.621253571967} H13 99 1
1 {} {0.69330050816 0.241744801107 0.378746428033} H14 100 1
1 {} {0.935045309267 0.758255198893 0.378746428033} H15 101 1
1 {} {0.30669949184 0.758255198893 0.621253571967} H16 102 1
1 {} {0.716085811962 0.723418425926 0.135994192112} H17 103 1
1 {} {0.560495782113 0.723418425926 0.864005807888} H18 104 1
1 {} {0.283914188038 0.276581574074 0.864005807888} H19 105 1
1 {} {0.439504217887 0.276581574074 0.135994192112} H20 106 1
1 {} {0.656334810526 0.782351613937 0.269970999834} H21 107 1
1 {} {0.561313575537 0.782351613937 0.730029000166} H22 108 1
1 {} {0.343665189474 0.217648386063 0.730029000166} H23 109 1
1 {} {0.438686424463 0.217648386063 0.269970999834} H24 110 1
1 {} {0.921817815086 0.272342791684 0.596429902588} H25 111 1
1 {} {0.80583938323 0.272342791684 0.403570097412} H26 112 1
1 {} {0.0781821849142 0.727657208316 0.403570097412} H27 113 1
1 {} {0.19416061677 0.727657208316 0.596429902588} H28 114 1
1 {} {0.944826632548 0.211433894653 0.750051978868} H29 115 1
1 {} {0.8437394728 0.211433894653 0.249948021132} H30 116 1
1 {} {0.0551733674523 0.788566105347 0.249948021132} H31 117 1
1 {} {0.1562605272 0.788566105347 0.750051978868} H32 118 1
1 {} {0.0759120766596 0.250612111885 0.330136534677} H33 119 1
1 {} {0.673475811455 0.250612111885 0.669863465323} H34 120 1
1 {} {0.92408792334 0.749387888115 0.669863465323} H35 121 1
1 {} {0.326524188545 0.749387888115 0.330136534677} H36 122 1
1 {} {0.953189382908 0.3981344961 0.287924625592} H37 123 1
1 {} {0.648676120991 0.3981344961 0.712075374408} H38 124 1
1 {} {0.0468106170916 0.6018655039 0.712075374408} H39 125 1
1 {} {0.351323879009 0.6018655039 0.287924625592} H40 126 1
1 {} {0.703296995612 4.4e-15 0.81026767264} H41 127 1
1 {} {0.296703004388 -4.4e-15 0.18973232736} H42 128 1
1 {} {0.660655017392 3.5e-15 0.943319858629} H43 129 1
1 {} {0.339344982608 -3.5e-15 0.0566801413707} 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} {19.8790985893 12.7765456413 9.6018290361 94.7344996698 96.0903838609 38.9264851798} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.87800619 -3.756e-13 -0.2084001809} {9.939003093 8.027794117 -0.1042000855} {-0.9185795746 1.84372e-11 9.557789096}} {{0.0503575961526 0 0.00109800834089} {-0.0622836102466 0.124567220512 0} {0.00483976563913 0 0.104732234409}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
3 0 0 0
27 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
26 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
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24 2 0 0
26 2 0 0
29 2 0 0
30 2 0 0
48 2 0 0
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31 3 0 0
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61 3 0 0
62 3 0 0
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33 12 0 0
36 12 0 0
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72 12 0 0
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32 13 0 0
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54 14 0 0
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39 15 0 0
42 15 0 0
55 15 0 0
75 15 0 0
78 15 0 0
36 16 0 0
40 16 0 0
44 16 0 0
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
48 21 0 0
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35 22 0 0
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55 22 0 0
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34 23 0 0
50 23 0 0
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114 76 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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6 56 0 {0 1 0} 0
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159 92 66 {0 1 0} 0
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186 118 80 {0 0 0} 0
187 122 80 {1 0 0} 0
188 119 81 {0 0 0} 0
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190 120 82 {0 0 0} 0
191 82 124 {1 0 0} 0
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194 126 84 {0 0 0} 0
195 128 84 {0 0 0} 0
196 127 85 {0 0 0} 0
197 129 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