#MD System 2.0

@Title neb0_image05

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.658098744708 0.660934641912 0.00174233555876} Pt1 1.0 1 1
78 {} {0.408113020676 0.911127792468 0.00172174748421} Pt2 1.0 2 1
78 {} {0.408222612555 0.661016221797 0.00200019248796} Pt3 1.0 3 1
78 {} {0.158128512125 0.911066351746 0.00200769944765} Pt4 1.0 4 1
78 {} {0.908030768164 0.410910814499 0.00173294059401} Pt5 1.0 5 1
78 {} {0.908056937727 0.161164145312 0.00171991697229} Pt6 1.0 6 1
78 {} {0.658289077637 0.410968586766 0.00179887658016} Pt7 1.0 7 1
78 {} {0.158004862278 0.161087333793 0.00159828381221} Pt8 1.0 8 1
78 {} {0.908127703255 0.91108794808 0.00202533891704} Pt9 1.0 9 1
78 {} {0.907977235374 0.661048581902 0.0018893819877} Pt10 1.0 10 1
78 {} {0.657997022812 0.911029957992 0.00188412038225} Pt11 1.0 11 1
78 {} {0.158188867965 0.661006230801 0.00190988555763} Pt12 1.0 12 1
78 {} {0.658195649264 0.161056288134 0.00178287671166} Pt13 1.0 13 1
78 {} {0.408250003408 0.410989466402 0.00203305445003} Pt14 1.0 14 1
78 {} {0.408113011194 0.16095345733 0.00190123788279} Pt15 1.0 15 1
78 {} {0.158166610765 0.410849064101 0.00189976042527} Pt16 1.0 16 1
78 {} {0.741512411802 0.744131964945 0.0808645663519} Pt17 1.0 17 1
78 {} {0.741503548545 0.493995581074 0.0808951582531} Pt18 1.0 18 1
78 {} {0.491179727148 0.744485352005 0.0808576687862} Pt19 1.0 19 1
78 {} {-0.0082717084784 0.494197985286 0.0807418101639} Pt20 1.0 20 1
78 {} {0.49148429417 -0.0059179343182 0.080961223951} Pt21 1.0 21 1
78 {} {0.241709040642 0.244157423672 0.0808682971483} Pt22 1.0 22 1
78 {} {0.241608291641 -0.00582382296583 0.0807177426341} Pt23 1.0 23 1
78 {} {-0.0083186982447 0.243885555736 0.0807583277043} Pt24 1.0 24 1
78 {} {0.490822902036 0.494517587845 0.0811933335529} Pt25 1.0 25 1
78 {} {0.241268409846 0.743708608156 0.0814113760248} Pt26 1.0 26 1
78 {} {0.241418268595 0.494305714682 0.0812259558401} Pt27 1.0 27 1
78 {} {-0.007929490259 0.743790515887 0.0812260971816} Pt28 1.0 28 1
78 {} {0.741514307093 0.244092871947 0.080893866798} Pt29 1.0 29 1
78 {} {0.741509408893 -0.00609621069134 0.0809108915178} Pt30 1.0 30 1
78 {} {0.491259676186 0.244186100137 0.0809793591666} Pt31 1.0 31 1
78 {} {-0.00789309862703 -0.00693433434251 0.081210652495} Pt32 1.0 32 1
78 {} {0.325566409354 0.326740050528 0.158683643636} Pt33 1.0 33 1
78 {} {0.074927143115 0.576597332395 0.15863424842} Pt34 1.0 34 1
78 {} {0.0745157173873 0.326641520646 0.158150422004} Pt35 1.0 35 1
78 {} {0.824915817768 0.576254505959 0.158261386756} Pt36 1.0 36 1
78 {} {0.57529952617 0.077144100567 0.158539242892} Pt37 1.0 37 1
78 {} {0.575107238552 0.826439979454 0.158500726805} Pt38 1.0 38 1
78 {} {0.324859131687 0.0768615092187 0.158435715576} Pt39 1.0 39 1
78 {} {0.824790111532 0.827190540512 0.158529043488} Pt40 1.0 40 1
78 {} {0.575139648732 0.576287808514 0.158663060424} Pt41 1.0 41 1
78 {} {0.575340682841 0.327187202266 0.158641115008} Pt42 1.0 42 1
78 {} {0.324339228366 0.577176377866 0.159532113939} Pt43 1.0 43 1
78 {} {0.824751683841 0.326759579774 0.158748531822} Pt44 1.0 44 1
78 {} {0.325128392919 0.826857689303 0.158630946708} Pt45 1.0 45 1
78 {} {0.0747100880557 0.07671887999 0.158380962819} Pt46 1.0 46 1
78 {} {0.0762423426284 0.824632250872 0.159992730196} Pt47 1.0 47 1
78 {} {0.825211913716 0.0770101365809 0.158403967615} Pt48 1.0 48 1
78 {} {0.411133790741 0.406663629156 0.237710672802} Pt49 1.0 49 1
78 {} {0.409206000879 0.158443821592 0.237548861429} Pt50 1.0 50 1
78 {} {0.15886312991 0.405580292042 0.236413515064} Pt51 1.0 51 1
78 {} {0.658703478163 0.159147754468 0.237928289775} Pt52 1.0 52 1
78 {} {0.15854409185 0.656568471929 0.238901152982} Pt53 1.0 53 1
78 {} {0.906929037018 0.910939629416 0.237420914525} Pt54 1.0 54 1
78 {} {0.90581715333 0.659575962535 0.23665989719} Pt55 1.0 55 1
78 {} {0.65796270458 0.909691472288 0.237497501266} Pt56 1.0 56 1
78 {} {0.158750809589 0.158763335295 0.237497976522} Pt57 1.0 57 1
78 {} {0.908222040285 0.408850425673 0.237586867006} Pt58 1.0 58 1
78 {} {0.90855468192 0.159393483065 0.237645993225} Pt59 1.0 59 1
78 {} {0.658989439348 0.408823074404 0.238620958589} Pt60 1.0 60 1
78 {} {0.408733054441 0.908949432747 0.237499462588} Pt61 1.0 61 1
78 {} {0.410115454851 0.658833800142 0.238051826081} Pt62 1.0 62 1
78 {} {0.159096974475 0.910085551306 0.237639709872} Pt63 1.0 63 1
78 {} {0.65846499851 0.658982573739 0.237623749973} Pt64 1.0 64 1
1 {} {0.625184401996 0.335654670328 0.317899140368} H1 1.0 65 1
1 {} {0.459448976226 0.584525407328 0.311673208734} H2 1.0 66 1
1 {} {0.239806049642 0.534256397177 0.324496514571} H3 1.0 67 1
1 {} {0.139191483724 0.698453636369 0.326845938315} H4 1.0 68 1
8 {} {0.455896209631 0.597965397889 0.346504531565} O1 1.0 69 1
8 {} {0.14890368106 0.614446673626 0.312497864878} O2 1.0 70 1
8 {} {0.624063263983 0.339972022877 0.352352365741} O3 1.0 71 1
8 {} {0.372626072807 0.425009627433 0.35454211089} O4 1.0 72 1
16 {} {0.477774173431 0.459263578021 0.372630505863} S 1.0 73 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@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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