#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 {} {0.691602208354 0 0.419743278614} K1 1 1
19 {} {0.308397791646 0 0.580256721386} K2 2 1
19 {} {0.190875695372 0 0.929986123185} K3 3 1
19 {} {0.809124304628 0 0.0700138768149} K4 4 1
19 {} {0.886832828283 0.612877234158 0.848547509514} K5 5 1
19 {} {0.50028993756 0.612877234158 0.151452490486} K6 6 1
19 {} {0.113167171717 0.387122765842 0.151452490486} K7 7 1
19 {} {0.49971006244 0.387122765842 0.848547509514} 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 {} {0.75197775123 0.49620127441 0.248977358121} Mg5 13 1
12 {} {0.75182097436 0.49620127441 0.751022641879} Mg6 14 1
12 {} {0.24802224877 0.50379872559 0.751022641879} Mg7 15 1
12 {} {0.24817902564 0.50379872559 0.248977358121} Mg8 16 1
16 {} {0.766122078287 0.66195869704 0.518880385365} S1 17 1
16 {} {0.571919224673 0.66195869704 0.481119614635} S2 18 1
16 {} {0.233877921713 0.33804130296 0.481119614635} S3 19 1
16 {} {0.428080775327 0.33804130296 0.518880385365} S4 20 1
16 {} {0.733748092728 0.334304055001 0.983273998929} S5 21 1
16 {} {0.93194785227 0.334304055001 0.0167260010706} S6 22 1
16 {} {0.266251907272 0.665695944999 0.0167260010706} S7 23 1
16 {} {0.0680521477297 0.665695944999 0.983273998929} S8 24 1
17 {} {0.212875123084 0 0.273511247833} Cl1 25 1
17 {} {0.787124876916 0 0.726488752167} Cl2 26 1
17 {} {0.134434178686 0 0.607257024802} Cl3 27 1
17 {} {0.865565821314 0 0.392742975198} Cl4 28 1
17 {} {0.787061691514 0.784839275348 0.134563881155} Cl5 29 1
17 {} {0.428099033138 0.784839275348 0.865436118845} Cl6 30 1
17 {} {0.212938308486 0.215160724652 0.865436118845} Cl7 31 1
17 {} {0.571900966862 0.215160724652 0.134563881155} Cl8 32 1
8 {} {0.839902825561 0.461419050997 0.918253250825} O1 33 1
8 {} {0.698678123442 0.461419050997 0.0817467491746} O2 34 1
8 {} {0.160097174439 0.538580949003 0.0817467491746} O3 35 1
8 {} {0.301321876558 0.538580949003 0.918253250825} O4 36 1
8 {} {0.803787065708 0.53463252926 0.419921082514} O5 37 1
8 {} {0.661580405032 0.53463252926 0.580078917486} O6 38 1
8 {} {0.196212934292 0.46536747074 0.580078917486} O7 39 1
8 {} {0.338419594968 0.46536747074 0.419921082514} O8 40 1
8 {} {0.761517611536 0.628543776983 0.660053755578} O9 41 1
8 {} {0.609938611482 0.628543776983 0.339946244422} O10 42 1
8 {} {0.238482388464 0.371456223017 0.339946244422} O11 43 1
8 {} {0.390061388518 0.371456223017 0.660053755578} O12 44 1
8 {} {0.65926506952 0.826843618906 0.469087044292} O13 45 1
8 {} {0.513891311573 0.826843618906 0.530912955708} O14 46 1
8 {} {0.34073493048 0.173156381094 0.530912955708} O15 47 1
8 {} {0.486108688427 0.173156381094 0.469087044292} O16 48 1
8 {} {0.985983924483 0.170227305358 0.971469849817} O17 49 1
8 {} {0.843788770159 0.170227305358 0.0285301501831} O18 50 1
8 {} {0.0140160755175 0.829772694642 0.0285301501831} O19 51 1
8 {} {0.156211229841 0.829772694642 0.971469849817} O20 52 1
8 {} {0.89405193311 0.371113994989 0.160500909376} O21 53 1
8 {} {0.734834071901 0.371113994989 0.839499090624} O22 54 1
8 {} {0.10594806689 0.628886005011 0.839499090624} O23 55 1
8 {} {0.265165928099 0.628886005011 0.160500909376} O24 56 1
8 {} {0.839435100187 0.66724339492 0.528234543566} O25 57 1
8 {} {0.493321504892 0.66724339492 0.471765456434} O26 58 1
8 {} {0.160564899813 0.33275660508 0.471765456434} O27 59 1
8 {} {0.506678495108 0.33275660508 0.528234543566} O28 60 1
8 {} {0.0091183985208 0.329122239867 0.0174582983497} O29 61 1
8 {} {0.661759361612 0.329122239867 0.98254170165} O30 62 1
8 {} {0.990881601479 0.670877760133 0.98254170165} O31 63 1
8 {} {0.338240638388 0.670877760133 0.0174582983497} O32 64 1
8 {} {0.0517075434202 0 0.236462422524} O33 65 1
8 {} {0.94829245658 0 0.763537577476} O34 66 1
8 {} {0.527719446902 0 0.716754129546} O35 67 1
8 {} {0.472280553098 0 0.283245870454} O36 68 1
8 {} {0.0404408146988 0.346864404463 0.653071480886} O37 69 1
8 {} {0.612694780838 0.346864404463 0.346928519114} O38 70 1
8 {} {0.959559185301 0.653135595537 0.346928519114} O39 71 1
8 {} {0.387305219162 0.653135595537 0.653071480886} O40 72 1
8 {} {0.669436609978 0.718821568225 0.169925395472} O41 73 1
8 {} {0.611741821796 0.718821568225 0.830074604528} O42 74 1
8 {} {0.330563390022 0.281178431775 0.830074604528} O43 75 1
8 {} {0.388258178204 0.281178431775 0.169925395472} O44 76 1
8 {} {0.884481656824 0.268944590302 0.668302493206} O45 77 1
8 {} {0.846573752874 0.268944590302 0.331697506794} O46 78 1
8 {} {0.115518343176 0.731055409698 0.331697506794} O47 79 1
8 {} {0.153426247126 0.731055409698 0.668302493206} O48 80 1
8 {} {0.0128079332499 0.367713031545 0.343184345265} O49 81 1
8 {} {0.619479035206 0.367713031545 0.656815654735} O50 82 1
8 {} {0.98719206675 0.632286968455 0.656815654735} O51 83 1
8 {} {0.380520964794 0.632286968455 0.343184345265} O52 84 1
8 {} {0.649753105352 0 0.84027353984} O53 85 1
8 {} {0.350246894648 0 0.15972646016} O54 86 1
1 {} {0.101342122782 0 0.226040743914} H1 87 1
1 {} {0.898657877218 0 0.773959256086} H2 88 1
1 {} {0.0513811657436 0 0.338478152647} H3 89 1
1 {} {0.948618834256 0 0.661521847353} H4 90 1
1 {} {0.577160861956 0 0.756554367124} H5 91 1
1 {} {0.422839138044 0 0.243445632876} H6 92 1
1 {} {0.503145980371 0 0.800019933086} H7 93 1
1 {} {0.496854019629 0 0.199980066914} H8 94 1
1 {} {0.0971726733585 0.304220408697 0.726784401753} H9 95 1
1 {} {0.598606917944 0.304220408697 0.273215598247} H10 96 1
1 {} {0.902827326641 0.695779591303 0.273215598247} H11 97 1
1 {} {0.401393082056 0.695779591303 0.726784401753} H12 98 1
1 {} {0.0566262295632 0.253815361048 0.627581998048} H13 99 1
1 {} {0.689558409388 0.253815361048 0.372418001952} H14 100 1
1 {} {0.943373770437 0.746184638952 0.372418001952} H15 101 1
1 {} {0.310441590612 0.746184638952 0.627581998048} H16 102 1
1 {} {0.713419180475 0.727509400668 0.149642383729} H17 103 1
1 {} {0.559071418857 0.727509400668 0.850357616271} H18 104 1
1 {} {0.286580819525 0.272490599332 0.850357616271} H19 105 1
1 {} {0.440928581143 0.272490599332 0.149642383729} H20 106 1
1 {} {0.632255381156 0.787016954005 0.252946783314} H21 107 1
1 {} {0.580727664839 0.787016954005 0.747053216686} H22 108 1
1 {} {0.367744618844 0.212983045995 0.747053216686} H23 109 1
1 {} {0.419272335161 0.212983045995 0.252946783314} H24 110 1
1 {} {0.95067771595 0.217698945648 0.63584869076} H25 111 1
1 {} {0.831623338402 0.217698945648 0.36415130924} H26 112 1
1 {} {0.0493222840497 0.782301054352 0.36415130924} H27 113 1
1 {} {0.168376661598 0.782301054352 0.63584869076} H28 114 1
1 {} {0.906639847089 0.190337664008 0.73338642474} H29 115 1
1 {} {0.903022488903 0.190337664008 0.26661357526} H30 116 1
1 {} {0.0933601529113 0.809662335992 0.26661357526} H31 117 1
1 {} {0.0969775110965 0.809662335992 0.73338642474} H32 118 1
1 {} {0.0784795346375 0.248757862138 0.333965927901} H33 119 1
1 {} {0.672762603225 0.248757862138 0.666034072099} H34 120 1
1 {} {0.921520465363 0.751242137862 0.666034072099} H35 121 1
1 {} {0.327237396775 0.751242137862 0.333965927901} H36 122 1
1 {} {0.9570067993 0.390287910132 0.289692368771} H37 123 1
1 {} {0.652705290568 0.390287910132 0.710307631229} H38 124 1
1 {} {0.0429932006999 0.609712089868 0.710307631229} H39 125 1
1 {} {0.347294709432 0.609712089868 0.289692368771} H40 126 1
1 {} {0.69568943799 0 0.806175216212} H41 127 1
1 {} {0.30431056201 0 0.193824783788} H42 128 1
1 {} {0.655162279345 0 0.943023531273} H43 129 1
1 {} {0.344837720655 0 0.0569764687272} 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} {19.7314137792 12.8315090448 9.60556921438 94.2851411722 95.5769365083 39.7478633707} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.73100412 0 -0.1271461469} {9.865502059 8.204599439 -0.06357307344} {-0.871867923 0 9.565918997}} {{0.0507114419231 0 0.000674035024371} {-0.0609414272649 0.121882854542 0} {0.00462200020257 0 0.104599220402}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
3 0 0 0
28 0 0 0
31 0 0 0
44 0 0 0
47 0 0 0
56 0 0 0
59 0 0 0
2 1 0 0
29 1 0 0
30 1 0 0
45 1 0 0
46 1 0 0
57 1 0 0
58 1 0 0
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6 2 0 0
24 2 0 0
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48 2 0 0
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63 2 0 0
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33 20 0 0
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53 20 0 0
61 20 0 0
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60 21 0 0
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121 83 0 0
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126 84 0 0
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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7 2 1 {0 0 0} 0
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10 45 1 {0 1 0} 0
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14 5 2 {0 1 -1} 0
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180 118 80 {0 0 0} 0
181 122 80 {1 0 0} 0
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184 120 82 {0 0 0} 0
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191 129 85 {0 0 0} 0
@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