#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 {} {0.700593586479 0 0.429531554517} K1 1 1
19 {} {0.299406413521 0 0.570468445483} K2 2 1
19 {} {0.190180036959 0 0.924966588911} K3 3 1
19 {} {0.809819963041 0 0.0750334110888} K4 4 1
19 {} {0.880524146333 0.628692517314 0.844780225565} K5 5 1
19 {} {0.490783336353 0.628692517314 0.155219774435} K6 6 1
19 {} {0.119475853667 0.371307482686 0.155219774435} K7 7 1
19 {} {0.509216663647 0.371307482686 0.844780225565} 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 {} {0.747801291161 0.50637204003 0.249357593702} Mg5 13 1
12 {} {0.745826668809 0.50637204003 0.750642406298} Mg6 14 1
12 {} {0.252198708839 0.49362795997 0.750642406298} Mg7 15 1
12 {} {0.254173331191 0.49362795997 0.249357593702} Mg8 16 1
16 {} {0.763562223805 0.668421561229 0.516040509378} S1 17 1
16 {} {0.568016214965 0.668421561229 0.483959490622} S2 18 1
16 {} {0.236437776195 0.331578438771 0.483959490622} S3 19 1
16 {} {0.431983785035 0.331578438771 0.516040509378} S4 20 1
16 {} {0.730906237001 0.341328186826 0.987372394479} S5 21 1
16 {} {0.927765576173 0.341328186826 0.0126276055213} S6 22 1
16 {} {0.269093762999 0.658671813174 0.0126276055213} S7 23 1
16 {} {0.0722344238266 0.658671813174 0.987372394479} S8 24 1
17 {} {0.207507869114 0 0.266131844886} Cl1 25 1
17 {} {0.792492130886 0 0.733868155114} Cl2 26 1
17 {} {0.132155010838 0 0.602908042257} Cl3 27 1
17 {} {0.867844989162 0 0.397091957743} Cl4 28 1
17 {} {0.79726437457 0.777510147184 0.150469387391} Cl5 29 1
17 {} {0.425225478246 0.777510147184 0.849530612609} Cl6 30 1
17 {} {0.20273562543 0.222489852816 0.849530612609} Cl7 31 1
17 {} {0.574774521754 0.222489852816 0.150469387391} Cl8 32 1
8 {} {0.825014906919 0.488331531442 0.925597338387} O1 33 1
8 {} {0.686653561639 0.488331531442 0.0744026616128} O2 34 1
8 {} {0.174985093081 0.511668468558 0.0744026616128} O3 35 1
8 {} {0.313346438361 0.511668468558 0.925597338387} O4 36 1
8 {} {0.812097050706 0.52125297632 0.425968580667} O5 37 1
8 {} {0.666649972974 0.52125297632 0.574031419333} O6 38 1
8 {} {0.187902949294 0.47874702368 0.574031419333} O7 39 1
8 {} {0.333350027026 0.47874702368 0.425968580667} O8 40 1
8 {} {0.748949090882 0.650091786977 0.662291003829} O9 41 1
8 {} {0.600959122141 0.650091786977 0.337708996171} O10 42 1
8 {} {0.251050909118 0.349908213023 0.337708996171} O11 43 1
8 {} {0.399040877859 0.349908213023 0.662291003829} O12 44 1
8 {} {0.659009110017 0.827590322587 0.446539512414} O13 45 1
8 {} {0.513400567396 0.827590322587 0.553460487586} O14 46 1
8 {} {0.340990889983 0.172409677414 0.553460487586} O15 47 1
8 {} {0.486599432604 0.172409677414 0.446539512414} O16 48 1
8 {} {0.979118368488 0.18123534283 0.947438504711} O17 49 1
8 {} {0.839646288682 0.18123534283 0.0525614952892} O18 50 1
8 {} {0.0208816315119 0.81876465717 0.0525614952892} O19 51 1
8 {} {0.160353711318 0.81876465717 0.947438504711} O20 52 1
8 {} {0.896957972614 0.361279748852 0.162915186709} O21 53 1
8 {} {0.741762278535 0.361279748852 0.837084813291} O22 54 1
8 {} {0.103042027386 0.638720251148 0.837084813291} O23 55 1
8 {} {0.258237721465 0.638720251148 0.162915186709} O24 56 1
8 {} {0.83703347128 0.675325509903 0.526608395748} O25 57 1
8 {} {0.487641018818 0.675325509903 0.473391604252} O26 58 1
8 {} {0.16296652872 0.324674490097 0.473391604252} O27 59 1
8 {} {0.512358981182 0.324674490097 0.526608395748} O28 60 1
8 {} {0.00425291195009 0.339364874236 0.0102423069297} O29 61 1
8 {} {0.656382213814 0.339364874236 0.98975769307} O30 62 1
8 {} {0.99574708805 0.660635125764 0.98975769307} O31 63 1
8 {} {0.343617786186 0.660635125764 0.0102423069297} O32 64 1
8 {} {0.0414472637415 0 0.213895836099} O33 65 1
8 {} {0.958552736258 0 0.786104163901} O34 66 1
8 {} {0.532746291244 0 0.71192100873} O35 67 1
8 {} {0.467253708756 0 0.28807899127} O36 68 1
8 {} {0.0295304484635 0.348270702862 0.647103328576} O37 69 1
8 {} {0.622198848675 0.348270702862 0.352896671424} O38 70 1
8 {} {0.970469551537 0.651729297138 0.352896671424} O39 71 1
8 {} {0.377801151325 0.651729297138 0.647103328576} O40 72 1
8 {} {0.678070709733 0.716267726976 0.142420556294} O41 73 1
8 {} {0.605661563291 0.716267726976 0.857579443706} O42 74 1
8 {} {0.321929290267 0.283732273024 0.857579443706} O43 75 1
8 {} {0.394338436709 0.283732273024 0.142420556294} O44 76 1
8 {} {0.884079274589 0.299331713169 0.644135776399} O45 77 1
8 {} {0.816589012242 0.299331713169 0.355864223601} O46 78 1
8 {} {0.115920725411 0.700668286831 0.355864223601} O47 79 1
8 {} {0.183410987758 0.700668286831 0.644135776399} O48 80 1
8 {} {0.00953706516109 0.374777739994 0.336074701955} O49 81 1
8 {} {0.615685194845 0.374777739994 0.663925298045} O50 82 1
8 {} {0.990462934839 0.625222260006 0.663925298045} O51 83 1
8 {} {0.384314805155 0.625222260006 0.336074701955} O52 84 1
8 {} {0.6543501786 0 0.857954332731} O53 85 1
8 {} {0.3456498214 0 0.142045667269} O54 86 1
1 {} {0.0914348603121 0 0.239856489428} H1 87 1
1 {} {0.908565139688 0 0.760143510572} H2 88 1
1 {} {0.0192048706521 0 0.304178285318} H3 89 1
1 {} {0.980795129348 0 0.695821714682} H4 90 1
1 {} {0.579344513313 0 0.763792643038} H5 91 1
1 {} {0.420655486687 0 0.236207356962} H6 92 1
1 {} {0.500044220637 0 0.785801431397} H7 93 1
1 {} {0.499955779363 0 0.214198568603} H8 94 1
1 {} {0.0870453140096 0.304558002305 0.722519420165} H9 95 1
1 {} {0.608396683686 0.304558002305 0.277480579835} H10 96 1
1 {} {0.91295468599 0.695441997695 0.277480579835} H11 97 1
1 {} {0.391603316314 0.695441997695 0.722519420165} H12 98 1
1 {} {0.0516276925605 0.248065380001 0.616739821018} H13 99 1
1 {} {0.700306927439 0.248065380001 0.383260178982} H14 100 1
1 {} {0.948372307439 0.751934619999 0.383260178982} H15 101 1
1 {} {0.299693072561 0.751934619999 0.616739821018} H16 102 1
1 {} {0.715969600806 0.668525973984 0.0506863032385} H17 103 1
1 {} {0.61550442521 0.668525973984 0.949313696761} H18 104 1
1 {} {0.284030399194 0.331474026016 0.949313696761} H19 105 1
1 {} {0.38449557479 0.331474026016 0.0506863032385} H20 106 1
1 {} {0.701173671134 0.759078794208 0.187134057833} H21 107 1
1 {} {0.539747534658 0.759078794208 0.812865942167} H22 108 1
1 {} {0.298826328866 0.240921205792 0.812865942167} H23 109 1
1 {} {0.460252465342 0.240921205792 0.187134057833} H24 110 1
1 {} {0.886173347232 0.334042826045 0.55382840855} H25 111 1
1 {} {0.779783826724 0.334042826045 0.44617159145} H26 112 1
1 {} {0.113826652768 0.665957173955 0.44617159145} H27 113 1
1 {} {0.220216173276 0.665957173955 0.55382840855} H28 114 1
1 {} {0.958776899899 0.210000151338 0.68677065874} H29 115 1
1 {} {0.831222948764 0.210000151338 0.31322934126} H30 116 1
1 {} {0.0412231001012 0.789999848662 0.31322934126} H31 117 1
1 {} {0.168777051236 0.789999848662 0.68677065874} H32 118 1
1 {} {0.0754035483062 0.250201613858 0.327259000109} H33 119 1
1 {} {0.674394837836 0.250201613858 0.672740999891} H34 120 1
1 {} {0.924596451694 0.749798386142 0.672740999891} H35 121 1
1 {} {0.325605162164 0.749798386142 0.327259000109} H36 122 1
1 {} {0.950548801408 0.401436737174 0.286744561893} H37 123 1
1 {} {0.648014461418 0.401436737174 0.713255438107} H38 124 1
1 {} {0.049451198592 0.598563262826 0.713255438107} H39 125 1
1 {} {0.351985538582 0.598563262826 0.286744561893} H40 126 1
1 {} {0.701383448293 0 0.82297205805} H41 127 1
1 {} {0.298616551707 0 0.17702794195} H42 128 1
1 {} {0.659103916921 0 0.964090295635} H43 129 1
1 {} {0.340896083079 0 0.0359097043649} 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} {19.4177520294 12.5117288207 9.28207099713 93.3885391642 94.3684616661 39.1058533469} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.41751502 0 0.09593917109} {9.708757512 7.891836578 0.04796958555} {-0.7527360868 0 9.251498818}} {{0.051479200821 0 -0.000533845591109} {-0.06335660846 0.126713216894 0} {0.00418853776452 0 0.108047158068}}
@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
44 0 0 0
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59 0 0 0
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57 1 0 0
58 1 0 0
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33 20 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