#MD System 2.0

@Title Kainite_XRD_1.cif_P1 (1 0 0)  surface

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	Spin	double	0.0
	WyckoffPosition	int	-1
@end
@data
19 {} {0.870975688597 0.5 0.168832155689} K1 1 0.0 -1
19 {} {0.489779098557 0.5 0.267241416654} K2 2 0.0 -1
19 {} {0.582096995715 0.807465176288 0.263491648202} K3 3 0.0 -1
19 {} {0.582096995715 0.192534823712 0.263491648202} K4 4 0.0 -1
12 {} {0.937499999999 0.75 0.216537500003} Mg1 5 0.0 -1
12 {} {0.937499999999 0.25 0.216537500003} Mg2 6 0.0 -1
12 {} {0.253950021533 0.250200563722 0.000244019338862} Mg3 7 0.0 -1
12 {} {0.128950021533 0.750200563722 0.430005975863} Mg5 8 0.0 -1
16 {} {0.881030879276 0.828855138263 0.34875944831} S1 9 0.0 -1
16 {} {0.881030879276 0.171144861737 0.34875944831} S2 10 0.0 -1
16 {} {0.387150984789 0.671077063166 0.347537549777} S3 11 0.0 -1
16 {} {0.387150984789 0.328922936834 0.347537549777} S4 12 0.0 -1
17 {} {0.153838283047 0.5 0.252410265274} Cl1 13 0.0 -1
17 {} {0.800552108073 0.5 0.309285654784} Cl2 14 0.0 -1
17 {} {0.287615733265 0.888710208363 0.274291296217} Cl3 15 0.0 -1
17 {} {0.287615733265 0.111289791637 0.274291296217} Cl4 16 0.0 -1
8 {} {0.471778212235 0.740357169042 0.371279130649} O1 17 0.0 -1
8 {} {0.471778212235 0.259642830958 0.371279130649} O2 18 0.0 -1
8 {} {0.968250602512 0.759698547683 0.370239163038} O3 19 0.0 -1
8 {} {0.968250602512 0.240301452317 0.370239163038} O4 20 0.0 -1
8 {} {0.735022436504 0.817473705306 0.368125812753} O5 21 0.0 -1
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1 {} {0.172869881583 0.5 0.349467444202} H1 44 0.0 -1
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1 {} {0.403156104281 0.5 0.139743350945} H22 65 0.0 -1
19 {} {0.00402431140247 0 0.264242844318} K5 66 0.0 -1
19 {} {0.385220901442 0 0.16583358336} K6 67 0.0 -1
19 {} {0.292903004284 0.307465176288 0.169583351812} K7 68 0.0 -1
19 {} {0.292903004284 0.692534823712 0.169583351812} K8 69 0.0 -1
12 {} {0.499999999999 0 0.00165652174313} Mg9 70 0.0 -1
12 {} {0.374999999999 0.5 0.431418478263} Mg10 71 0.0 -1
12 {} {0.746049978466 0.749799436278 0.00306902414741} Mg12 72 0.0 -1
12 {} {0.621049978466 0.249799436278 0.432830980668} Mg14 73 0.0 -1
16 {} {0.993969120723 0.328855138263 0.0843155517047} S5 74 0.0 -1
16 {} {0.993969120723 0.671144861737 0.0843155517047} S6 75 0.0 -1
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16 {} {0.48784901521 0.828922936834 0.0855374502379} S8 77 0.0 -1
17 {} {0.721161716952 0 0.180664734732} Cl5 78 0.0 -1
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17 {} {0.587384266734 0.388710208363 0.158783703793} Cl7 80 0.0 -1
17 {} {0.587384266734 0.611289791637 0.158783703793} Cl8 81 0.0 -1
8 {} {0.403221787764 0.240357169042 0.0617958693691} O28 82 0.0 -1
8 {} {0.403221787764 0.759642830958 0.0617958693691} O29 83 0.0 -1
8 {} {0.906749397487 0.259698547683 0.0628358369727} O30 84 0.0 -1
8 {} {0.906749397487 0.740301452317 0.0628358369727} O31 85 0.0 -1
8 {} {0.139977563495 0.317473705306 0.0649491872615} O32 86 0.0 -1
8 {} {0.139977563495 0.682526294694 0.0649491872615} O33 87 0.0 -1
8 {} {0.937889154157 0.410532353906 0.0625299755813} O34 88 0.0 -1
8 {} {0.937889154157 0.589467646094 0.0625299755813} O35 89 0.0 -1
8 {} {0.434329460767 0.090125885395 0.0608088542316} O36 90 0.0 -1
8 {} {0.434329460767 0.909874114605 0.0608088542316} O37 91 0.0 -1
8 {} {0.636753366685 0.183611642019 0.0681044195542} O38 92 0.0 -1
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8 {} {0.670092434812 0.36382930478 0.031460968839} O48 102 0.0 -1
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8 {} {0.573645491771 0 0.296401080023} O54 108 0.0 -1
1 {} {0.702130118415 0 0.0836075558047} H23 109 0.0 -1
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1 {} {0.160862541673 0.847091367297 0.215192526692} H28 114 0.0 -1
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1 {} {0.75809334546 0.391175806969 0.0424930336046} H33 119 0.0 -1
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1 {} {0.615556576262 0 0.256679849089} H43 129 0.0 -1
1 {} {0.471843895718 0 0.293331649069} H44 130 0.0 -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} {9.60183 16.0556 23 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.60183 0 0} {0 16.0556 0} {0 0 23}} {{0.10414681368 0 0} {0 0.062283564613 0} {0 0 0.0434782608696}}
@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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@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	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