#MD System 2.0

@Title neb0_image04

@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 {} {0.660172013098 0.662534050113 0.00113586606538} Pt1 1.0 1 1
78 {} {0.410318042187 0.912634874843 0.000991530534923} Pt2 1.0 2 1
78 {} {0.410390122582 0.662594366256 0.00129446365943} Pt3 1.0 3 1
78 {} {0.160248755789 0.91256360044 0.00133403675601} Pt4 1.0 4 1
78 {} {0.910236247563 0.412446479894 0.00121263838871} Pt5 1.0 5 1
78 {} {0.910455204821 0.162436053496 0.00121864798924} Pt6 1.0 6 1
78 {} {0.660327208989 0.412595626642 0.00118087332298} Pt7 1.0 7 1
78 {} {0.160186445475 0.162575316272 0.000937937134379} Pt8 1.0 8 1
78 {} {0.910358907531 0.91257709065 0.0014654322488} Pt9 1.0 9 1
78 {} {0.910098817345 0.662639423738 0.00117227034458} Pt10 1.0 10 1
78 {} {0.660123809947 0.912604764697 0.00119842339765} Pt11 1.0 11 1
78 {} {0.160396007274 0.662497620372 0.00123710054059} Pt12 1.0 12 1
78 {} {0.660299398957 0.162498875075 0.00118345014577} Pt13 1.0 13 1
78 {} {0.4104290915 0.41251263445 0.00138223726725} Pt14 1.0 14 1
78 {} {0.410338771924 0.162428073866 0.00122668979155} Pt15 1.0 15 1
78 {} {0.160361111631 0.412414686877 0.00120745796061} Pt16 1.0 16 1
78 {} {0.74365978636 0.745576479781 0.0800984985398} Pt17 1.0 17 1
78 {} {0.74354611565 0.495486574368 0.0802453503103} Pt18 1.0 18 1
78 {} {0.493491517025 0.74582353892 0.0801808128069} Pt19 1.0 19 1
78 {} {-0.0062578885855 0.495592241222 0.0799486596205} Pt20 1.0 20 1
78 {} {0.493730664841 -0.00448532128529 0.0802117961093} Pt21 1.0 21 1
78 {} {0.2438465559 0.245459280052 0.0800576753752} Pt22 1.0 22 1
78 {} {0.243894067113 -0.00440457231906 0.0799870489114} Pt23 1.0 23 1
78 {} {-0.00600215690312 0.245285748883 0.0801920561372} Pt24 1.0 24 1
78 {} {0.493502823731 0.495801356146 0.080383037332} Pt25 1.0 25 1
78 {} {0.243639256329 0.745381967154 0.0804566288482} Pt26 1.0 26 1
78 {} {0.243797071613 0.495566510437 0.0802397641216} Pt27 1.0 27 1
78 {} {-0.00584560035697 0.745306634484 0.0803599084269} Pt28 1.0 28 1
78 {} {0.74400962704 0.245394013132 0.0801530463861} Pt29 1.0 29 1
78 {} {0.743717195675 -0.00447582315167 0.0802598611517} Pt30 1.0 30 1
78 {} {0.4936805988 0.245599804965 0.0802870969648} Pt31 1.0 31 1
78 {} {-0.00558684106663 -0.00557380372782 0.0806785019888} Pt32 1.0 32 1
78 {} {0.328116776363 0.328036320391 0.157818603808} Pt33 1.0 33 1
78 {} {0.0770599481382 0.5779090386 0.157444354751} Pt34 1.0 34 1
78 {} {0.0766845971313 0.327788510355 0.157471739241} Pt35 1.0 35 1
78 {} {0.826926286354 0.577806501891 0.157575607236} Pt36 1.0 36 1
78 {} {0.577582781108 0.0786475392061 0.157952168202} Pt37 1.0 37 1
78 {} {0.57739193077 0.828097485129 0.157865794451} Pt38 1.0 38 1
78 {} {0.327279190391 0.0782690732794 0.157803947471} Pt39 1.0 39 1
78 {} {0.826982911816 0.828950935705 0.157795455465} Pt40 1.0 40 1
78 {} {0.577353155728 0.577825621776 0.158120015334} Pt41 1.0 41 1
78 {} {0.578277399934 0.328161580642 0.158022701584} Pt42 1.0 42 1
78 {} {0.327624961658 0.578007099223 0.158139287197} Pt43 1.0 43 1
78 {} {0.826926274665 0.328151499798 0.158107946577} Pt44 1.0 44 1
78 {} {0.327395038248 0.828355723057 0.157910144027} Pt45 1.0 45 1
78 {} {0.0770872380026 0.078009118975 0.157849658574} Pt46 1.0 46 1
78 {} {0.0783880409208 0.826443787002 0.159079841798} Pt47 1.0 47 1
78 {} {0.827553320166 0.0782425571468 0.158004997791} Pt48 1.0 48 1
78 {} {0.413784201143 0.408147444978 0.236885909186} Pt49 1.0 49 1
78 {} {0.411730421734 0.159843517066 0.237011505032} Pt50 1.0 50 1
78 {} {0.16060981161 0.406636007651 0.23501699667} Pt51 1.0 51 1
78 {} {0.661236777823 0.160608560389 0.23752971433} Pt52 1.0 52 1
78 {} {0.161652264767 0.658682994541 0.236857687607} Pt53 1.0 53 1
78 {} {0.909753975182 0.911758827891 0.23724775327} Pt54 1.0 54 1
78 {} {0.908047708381 0.66160298611 0.235699074726} Pt55 1.0 55 1
78 {} {0.660209605642 0.911425965215 0.236964682475} Pt56 1.0 56 1
78 {} {0.161007664606 0.159588880978 0.236932120257} Pt57 1.0 57 1
78 {} {0.909938551879 0.41054404169 0.237038579537} Pt58 1.0 58 1
78 {} {0.91068337403 0.160787799773 0.237105889009} Pt59 1.0 59 1
78 {} {0.66137864373 0.410202350413 0.238188727423} Pt60 1.0 60 1
78 {} {0.411141888192 0.910371510998 0.236935731558} Pt61 1.0 61 1
78 {} {0.41187351954 0.660669892167 0.236877116748} Pt62 1.0 62 1
78 {} {0.161418635474 0.911352610431 0.237150718285} Pt63 1.0 63 1
78 {} {0.660538457471 0.660583028267 0.237044446591} Pt64 1.0 64 1
1 {} {0.603224513895 0.338243923897 0.326239995587} H1 1.0 65 1
1 {} {0.451939612684 0.561014657052 0.30908963625} H2 1.0 66 1
1 {} {0.243404861793 0.504380472016 0.328148679456} H3 1.0 67 1
1 {} {0.115447221293 0.656571760347 0.327591083404} H4 1.0 68 1
8 {} {0.426761492375 0.596363203031 0.340334993975} O1 1.0 69 1
8 {} {0.155994542695 0.567893717944 0.311328783983} O2 1.0 70 1
8 {} {0.593989531072 0.343915540027 0.359810174553} O3 1.0 71 1
8 {} {0.346479143544 0.447062436352 0.380350844425} O4 1.0 72 1
16 {} {0.459725158052 0.48147675824 0.382319465825} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@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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