#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 {} {0.688575905841 0 0.419678673666} K1 1 1
19 {} {0.311424094159 0 0.580321326334} K2 2 1
19 {} {0.19209054218 0 0.939849394873} K3 3 1
19 {} {0.80790945782 0 0.0601506051266} K4 4 1
19 {} {0.886042600104 0.613283951199 0.847055834029} K5 5 1
19 {} {0.500673448697 0.613283951199 0.152944165971} K6 6 1
19 {} {0.113957399896 0.386716048801 0.152944165971} K7 7 1
19 {} {0.499326551303 0.386716048801 0.847055834029} 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 {} {0.755955040003 0.488723453397 0.248797213074} Mg5 13 1
12 {} {0.7553215066 0.488723453397 0.751202786926} Mg6 14 1
12 {} {0.244044959997 0.511276546603 0.751202786926} Mg7 15 1
12 {} {0.2446784934 0.511276546603 0.248797213074} Mg8 16 1
16 {} {0.769865809381 0.652192119963 0.518180231275} S1 17 1
16 {} {0.577942070656 0.652192119963 0.481819768725} S2 18 1
16 {} {0.230134190619 0.347807880037 0.481819768725} S3 19 1
16 {} {0.422057929344 0.347807880037 0.518180231275} S4 20 1
16 {} {0.732774797739 0.336223236108 0.9780588172} S5 21 1
16 {} {0.931001966153 0.336223236108 0.0219411828004} S6 22 1
16 {} {0.267225202261 0.663776763892 0.0219411828004} S7 23 1
16 {} {0.0689980338466 0.663776763892 0.9780588172} S8 24 1
17 {} {0.221329103288 0 0.276803373421} Cl1 25 1
17 {} {0.778670896712 0 0.723196626579} Cl2 26 1
17 {} {0.137723546395 0 0.623031823261} Cl3 27 1
17 {} {0.862276453605 0 0.376968176739} Cl4 28 1
17 {} {0.792227485251 0.77815944516 0.13377535012} Cl5 29 1
17 {} {0.429613069588 0.77815944516 0.86622464988} Cl6 30 1
17 {} {0.207772514749 0.22184055484 0.86622464988} Cl7 31 1
17 {} {0.570386930412 0.22184055484 0.13377535012} Cl8 32 1
8 {} {0.838710669219 0.45842019501 0.921470026568} O1 33 1
8 {} {0.702869135771 0.45842019501 0.0785299734317} O2 34 1
8 {} {0.161289330781 0.54157980499 0.0785299734317} O3 35 1
8 {} {0.297130864229 0.54157980499 0.921470026568} O4 36 1
8 {} {0.809986436185 0.521415639726 0.421266934524} O5 37 1
8 {} {0.668597924089 0.521415639726 0.578733065476} O6 38 1
8 {} {0.190013563815 0.478584360274 0.578733065476} O7 39 1
8 {} {0.331402075911 0.478584360274 0.421266934524} O8 40 1
8 {} {0.764527305316 0.620605767044 0.658161685632} O9 41 1
8 {} {0.61486692764 0.620605767044 0.341838314368} O10 42 1
8 {} {0.235472694684 0.379394232956 0.341838314368} O11 43 1
8 {} {0.38513307236 0.379394232956 0.658161685632} O12 44 1
8 {} {0.661662581299 0.818650807592 0.465144563292} O13 45 1
8 {} {0.519686611109 0.818650807592 0.534855436708} O14 46 1
8 {} {0.338337418701 0.181349192408 0.534855436708} O15 47 1
8 {} {0.480313388891 0.181349192408 0.465144563292} O16 48 1
8 {} {0.989028340647 0.165850996337 0.988547697761} O17 49 1
8 {} {0.845120663016 0.165850996337 0.0114523022395} O18 50 1
8 {} {0.0109716593526 0.834149003663 0.0114523022395} O19 51 1
8 {} {0.154879336984 0.834149003663 0.988547697761} O20 52 1
8 {} {0.892667100627 0.380708886536 0.16455398043} O21 53 1
8 {} {0.726624012838 0.380708886536 0.83544601957} O22 54 1
8 {} {0.107332899373 0.619291113464 0.83544601957} O23 55 1
8 {} {0.273375987162 0.619291113464 0.16455398043} O24 56 1
8 {} {0.840330333245 0.661211286171 0.527705342429} O25 57 1
8 {} {0.498458380585 0.661211286171 0.472294657571} O26 58 1
8 {} {0.159669666755 0.338788713829 0.472294657571} O27 59 1
8 {} {0.501541619415 0.338788713829 0.527705342429} O28 60 1
8 {} {0.00638586374587 0.332098147372 0.0157003082128} O29 61 1
8 {} {0.661515988882 0.332098147372 0.984299691787} O30 62 1
8 {} {0.993614136254 0.667901852628 0.984299691787} O31 63 1
8 {} {0.338484011118 0.667901852628 0.0157003082128} O32 64 1
8 {} {0.0694764504336 0 0.325326089497} O33 65 1
8 {} {0.930523549566 0 0.674673910503} O34 66 1
8 {} {0.528957070378 0 0.707825353828} O35 67 1
8 {} {0.471042929622 0 0.292174646172} O36 68 1
8 {} {0.0437365668442 0.343767341253 0.649783274047} O37 69 1
8 {} {0.612496091902 0.343767341253 0.350216725953} O38 70 1
8 {} {0.956263433156 0.656232658747 0.350216725953} O39 71 1
8 {} {0.387503908098 0.656232658747 0.649783274047} O40 72 1
8 {} {0.672569054802 0.71938624136 0.180123269657} O41 73 1
8 {} {0.608044703838 0.71938624136 0.819876730343} O42 74 1
8 {} {0.327430945198 0.28061375864 0.819876730343} O43 75 1
8 {} {0.391955296162 0.28061375864 0.180123269657} O44 76 1
8 {} {0.890101564852 0.25728617158 0.676855157664} O45 77 1
8 {} {0.852612263568 0.25728617158 0.323144842336} O46 78 1
8 {} {0.109898435148 0.74271382842 0.323144842336} O47 79 1
8 {} {0.147387736432 0.74271382842 0.676855157664} O48 80 1
8 {} {0.0135863657905 0.368157125761 0.343829616519} O49 81 1
8 {} {0.618256508449 0.368157125761 0.656170383481} O50 82 1
8 {} {0.98641363421 0.631842874239 0.656170383481} O51 83 1
8 {} {0.381743491551 0.631842874239 0.343829616519} O52 84 1
8 {} {0.646282369303 0 0.847293962577} O53 85 1
8 {} {0.353717630697 0 0.152706037423} O54 86 1
1 {} {0.10988569122 0 0.274387260989} H1 87 1
1 {} {0.89011430878 0 0.725612739011} H2 88 1
1 {} {0.0893365866409 0 0.423542397515} H3 89 1
1 {} {0.910663413359 0 0.576457602485} H4 90 1
1 {} {0.57613367193 0 0.75352572641} H5 91 1
1 {} {0.42386632807 0 0.24647427359} H6 92 1
1 {} {0.501742031965 0 0.785616068021} H7 93 1
1 {} {0.498257968035 0 0.214383931979} H8 94 1
1 {} {0.0989001572908 0.302466793556 0.724303365728} H9 95 1
1 {} {0.598633049153 0.302466793556 0.275696634272} H10 96 1
1 {} {0.901099842709 0.697533206444 0.275696634272} H11 97 1
1 {} {0.401366950847 0.697533206444 0.724303365728} H12 98 1
1 {} {0.0593051222523 0.250768818918 0.627579569166} H13 99 1
1 {} {0.68992605883 0.250768818918 0.372420430834} H14 100 1
1 {} {0.940694877748 0.749231181082 0.372420430834} H15 101 1
1 {} {0.31007394117 0.749231181082 0.627579569166} H16 102 1
1 {} {0.718131319797 0.717578320143 0.144048031579} H17 103 1
1 {} {0.56429036006 0.717578320143 0.855951968421} H18 104 1
1 {} {0.281868680203 0.282421679857 0.855951968421} H19 105 1
1 {} {0.43570963994 0.282421679857 0.144048031579} H20 106 1
1 {} {0.652761192339 0.776227424567 0.26981799299} H21 107 1
1 {} {0.571011383094 0.776227424567 0.73018200701} H22 108 1
1 {} {0.347238807661 0.223772575433 0.73018200701} H23 109 1
1 {} {0.428988616906 0.223772575433 0.26981799299} H24 110 1
1 {} {0.96115082789 0.198552445206 0.663765031234} H25 111 1
1 {} {0.840296726904 0.198552445206 0.336234968766} H26 112 1
1 {} {0.0388491721097 0.801447554794 0.336234968766} H27 113 1
1 {} {0.159703273096 0.801447554794 0.663765031234} H28 114 1
1 {} {0.897801021328 0.171233067489 0.678146953735} H29 115 1
1 {} {0.930965911183 0.171233067489 0.321853046265} H30 116 1
1 {} {0.102198978672 0.828766932511 0.321853046265} H31 117 1
1 {} {0.0690340888168 0.828766932511 0.678146953735} H32 118 1
1 {} {0.0803464692194 0.248162946844 0.33112353089} H33 119 1
1 {} {0.671490583937 0.248162946844 0.66887646911} H34 120 1
1 {} {0.919653530781 0.751837053156 0.66887646911} H35 121 1
1 {} {0.328509416063 0.751837053156 0.33112353089} H36 122 1
1 {} {0.957229046526 0.393033465084 0.291334329724} H37 123 1
1 {} {0.649737488389 0.393033465084 0.708665670276} H38 124 1
1 {} {0.0427709534736 0.606966534916 0.708665670276} H39 125 1
1 {} {0.350262511611 0.606966534916 0.291334329724} H40 126 1
1 {} {0.691383138703 0 0.813318386011} H41 127 1
1 {} {0.308616861297 0 0.186681613989} H42 128 1
1 {} {0.651498083041 0 0.948823655193} H43 129 1
1 {} {0.348501916959 0 0.0511763448069} 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} {19.9945004077 12.850970835 9.70877637838 94.301645023 95.5329542468 38.9278927928} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.99415356 0 -0.1177708542} {9.997076781 8.074802768 -0.05888542712} {-0.8791671446 0 9.668888452}} {{0.0500414218888 0 0.00060952414856} {-0.0619210170719 0.123842034132 0} {0.00455013771356 0 0.10347992725}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
3 0 0 0
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31 0 0 0
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56 0 0 0
59 0 0 0
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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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@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