#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 {} {0.695003684201 0 0.42011382976} K1 1 1
19 {} {0.304996315799 0 0.57988617024} K2 2 1
19 {} {0.191010306189 0 0.933042118666} K3 3 1
19 {} {0.808989693811 0 0.0669578813335} K4 4 1
19 {} {0.887028954579 0.616369892175 0.841951365728} K5 5 1
19 {} {0.496601153247 0.616369892175 0.158048634272} K6 6 1
19 {} {0.112971045421 0.383630107825 0.158048634272} K7 7 1
19 {} {0.503398846753 0.383630107825 0.841951365728} 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 {} {0.751511254309 0.500456238062 0.245925070573} Mg5 13 1
12 {} {0.748032507629 0.500456238062 0.754074929427} Mg6 14 1
12 {} {0.248488745691 0.499543761938 0.754074929427} Mg7 15 1
12 {} {0.251967492371 0.499543761938 0.245925070573} Mg8 16 1
16 {} {0.766968305413 0.658318000359 0.517600020794} S1 17 1
16 {} {0.574713694227 0.658318000359 0.482399979206} S2 18 1
16 {} {0.233031694587 0.341681999641 0.482399979206} S3 19 1
16 {} {0.425286305773 0.341681999641 0.517600020794} S4 20 1
16 {} {0.731184774198 0.342142216445 0.988019170569} S5 21 1
16 {} {0.926673009357 0.342142216445 0.0119808294306} S6 22 1
16 {} {0.268815225802 0.657857783555 0.0119808294306} S7 23 1
16 {} {0.0733269906426 0.657857783555 0.988019170569} S8 24 1
17 {} {0.208429764136 0 0.27301943494} Cl1 25 1
17 {} {0.791570235864 0 0.72698056506} Cl2 26 1
17 {} {0.141689483274 0 0.609732063868} Cl3 27 1
17 {} {0.858310516726 0 0.390267936132} Cl4 28 1
17 {} {0.794854976757 0.77711169652 0.134316029867} Cl5 29 1
17 {} {0.428033326723 0.77711169652 0.865683970133} Cl6 30 1
17 {} {0.205145023243 0.22288830348 0.865683970133} Cl7 31 1
17 {} {0.571966673277 0.22288830348 0.134316029867} Cl8 32 1
8 {} {0.829454253405 0.481129411277 0.920856470475} O1 33 1
8 {} {0.689416335318 0.481129411277 0.0791435295248} O2 34 1
8 {} {0.170545746595 0.518870588723 0.0791435295248} O3 35 1
8 {} {0.310583664682 0.518870588723 0.920856470475} O4 36 1
8 {} {0.81155669446 0.519419312224 0.424420707976} O5 37 1
8 {} {0.669023993316 0.519419312224 0.575579292024} O6 38 1
8 {} {0.18844330554 0.480580687776 0.575579292024} O7 39 1
8 {} {0.330976006684 0.480580687776 0.424420707976} O8 40 1
8 {} {0.755246562139 0.636250383808 0.658356762039} O9 41 1
8 {} {0.608503054053 0.636250383808 0.341643237961} O10 42 1
8 {} {0.244753437861 0.363749616192 0.341643237961} O11 43 1
8 {} {0.391496945947 0.363749616192 0.658356762039} O12 44 1
8 {} {0.660162373061 0.821506334008 0.454631500311} O13 45 1
8 {} {0.518331292931 0.821506334008 0.545368499689} O14 46 1
8 {} {0.339837626939 0.178493665992 0.545368499689} O15 47 1
8 {} {0.481668707069 0.178493665992 0.454631500311} O16 48 1
8 {} {0.978852511643 0.180324696267 0.951265784954} O17 49 1
8 {} {0.84082279209 0.180324696267 0.0487342150456} O18 50 1
8 {} {0.0211474883569 0.819675303733 0.0487342150456} O19 51 1
8 {} {0.15917720791 0.819675303733 0.951265784954} O20 52 1
8 {} {0.894016059554 0.366937313712 0.156464160901} O21 53 1
8 {} {0.739046626734 0.366937313712 0.843535839099} O22 54 1
8 {} {0.105983940446 0.633062686288 0.843535839099} O23 55 1
8 {} {0.260953373266 0.633062686288 0.156464160901} O24 56 1
8 {} {0.837968347068 0.667181167545 0.529483641605} O25 57 1
8 {} {0.494850485387 0.667181167545 0.470516358395} O26 58 1
8 {} {0.162031652932 0.332818832455 0.470516358395} O27 59 1
8 {} {0.505149514613 0.332818832455 0.529483641605} O28 60 1
8 {} {0.0040212471947 0.335818062877 0.0150320508066} O29 61 1
8 {} {0.660160689928 0.335818062877 0.984967949193} O30 62 1
8 {} {0.995978752805 0.664181937123 0.984967949193} O31 63 1
8 {} {0.339839310072 0.664181937123 0.0150320508066} O32 64 1
8 {} {0.0453951594864 0 0.205687673588} O33 65 1
8 {} {0.954604840514 0 0.794312326412} O34 66 1
8 {} {0.535669014825 0 0.706766592322} O35 67 1
8 {} {0.464330985175 0 0.293233407678} O36 68 1
8 {} {0.0412314870011 0.34291039432 0.64534382067} O37 69 1
8 {} {0.615858118679 0.34291039432 0.35465617933} O38 70 1
8 {} {0.958768512999 0.65708960568 0.35465617933} O39 71 1
8 {} {0.384141881321 0.65708960568 0.64534382067} O40 72 1
8 {} {0.671412272679 0.727120001364 0.177181295553} O41 73 1
8 {} {0.601467725956 0.727120001364 0.822818704447} O42 74 1
8 {} {0.328587727321 0.272879998636 0.822818704447} O43 75 1
8 {} {0.398532274044 0.272879998636 0.177181295553} O44 76 1
8 {} {0.890105696258 0.27749135962 0.669008211462} O45 77 1
8 {} {0.832402944121 0.27749135962 0.330991788538} O46 78 1
8 {} {0.109894303742 0.72250864038 0.330991788538} O47 79 1
8 {} {0.167597055879 0.72250864038 0.669008211462} O48 80 1
8 {} {0.0104484186654 0.373215068184 0.338271818125} O49 81 1
8 {} {0.61633651315 0.373215068184 0.661728181875} O50 82 1
8 {} {0.989551581335 0.626784931816 0.661728181875} O51 83 1
8 {} {0.38366348685 0.626784931816 0.338271818125} O52 84 1
8 {} {0.656726167128 0 0.841940960606} O53 85 1
8 {} {0.343273832872 0 0.158059039394} O54 86 1
1 {} {0.0948601086685 0 0.227342160265} H1 87 1
1 {} {0.905139891332 0 0.772657839735} H2 88 1
1 {} {0.0266377680495 0 0.295440380129} H3 89 1
1 {} {0.97336223195 0 0.704559619871} H4 90 1
1 {} {0.583788286874 0 0.749269314069} H5 91 1
1 {} {0.416211713126 0 0.250730685931} H6 92 1
1 {} {0.509446513951 0 0.786985591425} H7 93 1
1 {} {0.490553486049 0 0.213014408575} H8 94 1
1 {} {0.0947488150371 0.305562816422 0.72266005842} H9 95 1
1 {} {0.599688368541 0.305562816422 0.27733994158} H10 96 1
1 {} {0.905251184963 0.694437183578 0.27733994158} H11 97 1
1 {} {0.400311631459 0.694437183578 0.72266005842} H12 98 1
1 {} {0.0637932663256 0.242362068021 0.620485061277} H13 99 1
1 {} {0.693844665653 0.242362068021 0.379514938723} H14 100 1
1 {} {0.936206733674 0.757637931979 0.379514938723} H15 101 1
1 {} {0.306155334347 0.757637931979 0.620485061277} H16 102 1
1 {} {0.716886715991 0.722371453779 0.133952170062} H17 103 1
1 {} {0.56074183023 0.722371453779 0.866047829938} H18 104 1
1 {} {0.283113284009 0.277628546221 0.866047829938} H19 105 1
1 {} {0.43925816977 0.277628546221 0.133952170062} H20 106 1
1 {} {0.656369343736 0.782849023965 0.268037867552} H21 107 1
1 {} {0.5607816323 0.782849023965 0.731962132448} H22 108 1
1 {} {0.343630656264 0.217150976035 0.731962132448} H23 109 1
1 {} {0.4392183677 0.217150976035 0.268037867552} H24 110 1
1 {} {0.918743311196 0.277760197795 0.592458950727} H25 111 1
1 {} {0.803496491008 0.277760197795 0.407541049273} H26 112 1
1 {} {0.0812566888038 0.722239802205 0.407541049273} H27 113 1
1 {} {0.196503508992 0.722239802205 0.592458950727} H28 114 1
1 {} {0.946209673243 0.212635893007 0.746321067912} H29 115 1
1 {} {0.841154433751 0.212635893007 0.253678932088} H30 116 1
1 {} {0.0537903267574 0.787364106993 0.253678932088} H31 117 1
1 {} {0.158845566249 0.787364106993 0.746321067912} H32 118 1
1 {} {0.0757327143414 0.250836837172 0.329917389036} H33 119 1
1 {} {0.673430448486 0.250836837172 0.670082610964} H34 120 1
1 {} {0.924267285659 0.749163162828 0.670082610964} H35 121 1
1 {} {0.326569551514 0.749163162828 0.329917389036} H36 122 1
1 {} {0.953107465034 0.39873272037 0.287282226657} H37 123 1
1 {} {0.648159814597 0.39873272037 0.712717773343} H38 124 1
1 {} {0.0468925349662 0.60126727963 0.712717773343} H39 125 1
1 {} {0.351840185403 0.60126727963 0.287282226657} H40 126 1
1 {} {0.702944395931 0 0.81108558231} H41 127 1
1 {} {0.297055604069 0 0.18891441769} H42 128 1
1 {} {0.660412689752 0 0.944855692853} H43 129 1
1 {} {0.339587310248 0 0.0551443071469} 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} {19.8675174931 12.7737001088 9.58031763644 94.5827048038 95.8969689895 38.9520124707} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.86676829 0 -0.1725370986} {9.933384146 8.030432841 -0.08626854931} {-0.9014850465 0 9.537809535}} {{0.0503766648044 0 0.000911303958272} {-0.0622631444594 0.124526288906 0} {0.00476145071329 0 0.104932010145}}
@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
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48 2 0 0
51 2 0 0
60 2 0 0
63 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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10 4 0 0
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57 17 0 0
38 18 0 0
42 18 0 0
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39 19 0 0
43 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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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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180 118 80 {0 0 0} 0
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