#MD System 2.0

@Title M653-VERSTEL-neb0_image00.cif

@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 {} {0.66667 0.66667 0} Pt1 1.0 1 1
78 {} {0.41667 0.91667 0} Pt2 1.0 2 1
78 {} {0.41667 0.66667 0} Pt3 1.0 3 1
78 {} {0.16667 0.91667 0} Pt4 1.0 4 1
78 {} {0.91667 0.41667 0} Pt5 1.0 5 1
78 {} {0.91667 0.16667 0} Pt6 1.0 6 1
78 {} {0.66667 0.41667 0} Pt7 1.0 7 1
78 {} {0.16667 0.16667 0} Pt8 1.0 8 1
78 {} {0.91667 0.91667 0} Pt9 1.0 9 1
78 {} {0.91667 0.66667 0} Pt10 1.0 10 1
78 {} {0.66667 0.91667 0} Pt11 1.0 11 1
78 {} {0.16667 0.66667 0} Pt12 1.0 12 1
78 {} {0.66667 0.16667 0} Pt13 1.0 13 1
78 {} {0.41667 0.41667 0} Pt14 1.0 14 1
78 {} {0.41667 0.16667 0} Pt15 1.0 15 1
78 {} {0.16667 0.41667 0} Pt16 1.0 16 1
78 {} {0.75 0.75 0.0779} Pt17 1.0 17 1
78 {} {0.75 0.5 0.0779} Pt18 1.0 18 1
78 {} {0.5 0.75 0.0779} Pt19 1.0 19 1
78 {} {0 0.5 0.0779} Pt20 1.0 20 1
78 {} {0.5 0 0.0779} Pt21 1.0 21 1
78 {} {0.25 0.25 0.0779} Pt22 1.0 22 1
78 {} {0.25 0 0.0779} Pt23 1.0 23 1
78 {} {0 0.25 0.0779} Pt24 1.0 24 1
78 {} {0.5 0.5 0.0779} Pt25 1.0 25 1
78 {} {0.25 0.75 0.0779} Pt26 1.0 26 1
78 {} {0.25 0.5 0.0779} Pt27 1.0 27 1
78 {} {0 0.75 0.0779} Pt28 1.0 28 1
78 {} {0.75 0.25 0.0779} Pt29 1.0 29 1
78 {} {0.75 0 0.0779} Pt30 1.0 30 1
78 {} {0.5 0.25 0.0779} Pt31 1.0 31 1
78 {} {0 0 0.0779} Pt32 1.0 32 1
78 {} {0.33435 0.3328 0.15608} Pt33 1.0 33 1
78 {} {0.08401 0.58304 0.15622} Pt34 1.0 34 1
78 {} {0.0834 0.33242 0.15523} Pt35 1.0 35 1
78 {} {0.83363 0.58191 0.1554} Pt36 1.0 36 1
78 {} {0.58358 0.0827 0.15564} Pt37 1.0 37 1
78 {} {0.5834 0.83227 0.1556} Pt38 1.0 38 1
78 {} {0.33327 0.08272 0.15553} Pt39 1.0 39 1
78 {} {0.83314 0.83269 0.15559} Pt40 1.0 40 1
78 {} {0.58353 0.58222 0.15553} Pt41 1.0 41 1
78 {} {0.58283 0.3334 0.15589} Pt42 1.0 42 1
78 {} {0.33289 0.58256 0.15665} Pt43 1.0 43 1
78 {} {0.83348 0.33218 0.15567} Pt44 1.0 44 1
78 {} {0.33345 0.83245 0.15554} Pt45 1.0 45 1
78 {} {0.08317 0.08249 0.15549} Pt46 1.0 46 1
78 {} {0.08403 0.8316 0.15622} Pt47 1.0 47 1
78 {} {0.83349 0.08305 0.15533} Pt48 1.0 48 1
78 {} {0.41939 0.41297 0.2362} Pt49 1.0 49 1
78 {} {0.41724 0.1638 0.23491} Pt50 1.0 50 1
78 {} {0.16656 0.41296 0.23425} Pt51 1.0 51 1
78 {} {0.66758 0.16403 0.23487} Pt52 1.0 52 1
78 {} {0.16531 0.66608 0.23637} Pt53 1.0 53 1
78 {} {0.91459 0.9172 0.23446} Pt54 1.0 54 1
78 {} {0.91434 0.66518 0.23437} Pt55 1.0 55 1
78 {} {0.66622 0.91514 0.23494} Pt56 1.0 56 1
78 {} {0.16708 0.16468 0.23488} Pt57 1.0 57 1
78 {} {0.91718 0.41437 0.23488} Pt58 1.0 58 1
78 {} {0.91736 0.16486 0.23509} Pt59 1.0 59 1
78 {} {0.66855 0.4146 0.23533} Pt60 1.0 60 1
78 {} {0.41717 0.91487 0.23495} Pt61 1.0 61 1
78 {} {0.41959 0.66545 0.23509} Pt62 1.0 62 1
78 {} {0.16769 0.9164 0.23478} Pt63 1.0 63 1
78 {} {0.66726 0.66469 0.23506} Pt64 1.0 64 1
8 {} {0.48903 0.59929 0.34353} O1 1.0 65 1
8 {} {0.65966 0.34009 0.34101} O2 1.0 66 1
8 {} {0.40744 0.43172 0.32601} O3 1.0 67 1
8 {} {0.16105 0.66608 0.31338} O4 1.0 68 1
8 {} {0.68313 0.47631 0.38414} O5 1.0 69 1
16 {} {0.5058 0.45061 0.35679} S1 1.0 70 1
1 {} {0.48885 0.61283 0.30871} H1 1.0 71 1
1 {} {0.67276 0.33923 0.30603} H2 1.0 72 1
1 {} {0.17736 0.74246 0.32144} H3 1.0 73 1
1 {} {0.24942 0.5779 0.32112} H4 1.0 74 1
1 {} {0.76632 0.38859 0.37577} H5 1.0 75 1
1 {} {0.68793 0.54461 0.36367} H6 1.0 76 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} {11.0869 11.0869 29.05241 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.05241}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205523741}}
@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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