#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 {} {0.70002401152 0 0.427529226008} K1 1 1
19 {} {0.29997598848 0 0.572470773992} K2 2 1
19 {} {0.190889172141 0 0.928932882438} K3 3 1
19 {} {0.809110827859 0 0.0710671175619} K4 4 1
19 {} {0.880875060902 0.628392344957 0.843810219428} K5 5 1
19 {} {0.49073259414 0.628392344957 0.156189780572} K6 6 1
19 {} {0.119124939098 0.371607655043 0.156189780572} K7 7 1
19 {} {0.50926740586 0.371607655043 0.843810219428} 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 {} {0.747959794814 0.505304093038 0.249249193594} Mg5 13 1
12 {} {0.746736112148 0.505304093038 0.750750806406} Mg6 14 1
12 {} {0.252040205186 0.494695906962 0.750750806406} Mg7 15 1
12 {} {0.253263887852 0.494695906962 0.249249193594} Mg8 16 1
16 {} {0.763510607828 0.668160221734 0.515829904592} S1 17 1
16 {} {0.568329170438 0.668160221734 0.484170095408} S2 18 1
16 {} {0.236489392172 0.331839778266 0.484170095408} S3 19 1
16 {} {0.431670829562 0.331839778266 0.515829904592} S4 20 1
16 {} {0.730908818694 0.341005708316 0.986663058955} S5 21 1
16 {} {0.928085472989 0.341005708316 0.0133369410445} S6 22 1
16 {} {0.269091181306 0.658994291684 0.0133369410445} S7 23 1
16 {} {0.0719145270108 0.658994291684 0.986663058955} S8 24 1
17 {} {0.205671219862 0 0.270350701918} Cl1 25 1
17 {} {0.794328780138 0 0.729649298082} Cl2 26 1
17 {} {0.133634713402 0 0.608102350797} Cl3 27 1
17 {} {0.866365286598 0 0.391897649203} Cl4 28 1
17 {} {0.79610190907 0.778288463566 0.148133439014} Cl5 29 1
17 {} {0.425609627364 0.778288463566 0.851866560986} Cl6 30 1
17 {} {0.20389809093 0.221711536434 0.851866560986} Cl7 31 1
17 {} {0.574390372636 0.221711536434 0.148133439014} Cl8 32 1
8 {} {0.825573370679 0.487747082187 0.925978510925} O1 33 1
8 {} {0.686679547133 0.487747082187 0.074021489075} O2 34 1
8 {} {0.174426629321 0.512252917813 0.074021489075} O3 35 1
8 {} {0.313320452867 0.512252917813 0.925978510925} O4 36 1
8 {} {0.8117465646 0.521186890853 0.425869365715} O5 37 1
8 {} {0.667066544548 0.521186890853 0.574130634285} O6 38 1
8 {} {0.1882534354 0.478813109147 0.574130634285} O7 39 1
8 {} {0.332933455452 0.478813109147 0.425869365715} O8 40 1
8 {} {0.749102664618 0.649943720311 0.662299322341} O9 41 1
8 {} {0.600953615071 0.649943720311 0.337700677659} O10 42 1
8 {} {0.250897335382 0.350056279689 0.337700677659} O11 43 1
8 {} {0.399046384929 0.350056279689 0.662299322341} O12 44 1
8 {} {0.658946739308 0.827348496204 0.446505246998} O13 45 1
8 {} {0.513704764489 0.827348496204 0.553494753002} O14 46 1
8 {} {0.341053260692 0.172651503796 0.553494753002} O15 47 1
8 {} {0.486295235511 0.172651503796 0.446505246998} O16 48 1
8 {} {0.979556865401 0.180887868426 0.948228563725} O17 49 1
8 {} {0.839555266173 0.180887868426 0.0517714362748} O18 50 1
8 {} {0.0204431345987 0.819112131574 0.0517714362748} O19 51 1
8 {} {0.160444733827 0.819112131574 0.948228563725} O20 52 1
8 {} {0.89703203475 0.360937420656 0.16344724119} O21 53 1
8 {} {0.742030544594 0.360937420656 0.83655275881} O22 54 1
8 {} {0.10296796525 0.639062579344 0.83655275881} O23 55 1
8 {} {0.257969455406 0.639062579344 0.16344724119} O24 56 1
8 {} {0.83703792607 0.674982958205 0.525972982196} O25 57 1
8 {} {0.487979115725 0.674982958205 0.474027017804} O26 58 1
8 {} {0.16296207393 0.325017041795 0.474027017804} O27 59 1
8 {} {0.512020884275 0.325017041795 0.525972982196} O28 60 1
8 {} {0.004456969718 0.339379499336 0.0115304584519} O29 61 1
8 {} {0.656163530946 0.339379499336 0.988469541548} O30 62 1
8 {} {0.995543030282 0.660620500664 0.988469541548} O31 63 1
8 {} {0.343836469054 0.660620500664 0.0115304584519} O32 64 1
8 {} {0.0401791525345 0 0.214239316265} O33 65 1
8 {} {0.959820847466 0 0.785760683735} O34 66 1
8 {} {0.533343800111 0 0.711641661592} O35 67 1
8 {} {0.466656199889 0 0.288358338408} O36 68 1
8 {} {0.0301291166563 0.349067385749 0.649378304813} O37 69 1
8 {} {0.620803497594 0.349067385749 0.350621695187} O38 70 1
8 {} {0.969870883344 0.650932614251 0.350621695187} O39 71 1
8 {} {0.379196502406 0.650932614251 0.649378304813} O40 72 1
8 {} {0.678127693373 0.715235613126 0.142933251312} O41 73 1
8 {} {0.606636693501 0.715235613126 0.857066748688} O42 74 1
8 {} {0.321872306627 0.284764386874 0.857066748688} O43 75 1
8 {} {0.393363306499 0.284764386874 0.142933251312} O44 76 1
8 {} {0.885026877872 0.298816634671 0.644180068333} O45 77 1
8 {} {0.816156487456 0.298816634671 0.355819931667} O46 78 1
8 {} {0.114973122128 0.701183365329 0.355819931667} O47 79 1
8 {} {0.183843512544 0.701183365329 0.644180068333} O48 80 1
8 {} {0.00957312027096 0.373750362923 0.337876699846} O49 81 1
8 {} {0.616676516806 0.373750362923 0.662123300154} O50 82 1
8 {} {0.990426879729 0.626249637077 0.662123300154} O51 83 1
8 {} {0.383323483194 0.626249637077 0.337876699846} O52 84 1
8 {} {0.656364236226 0 0.853172068202} O53 85 1
8 {} {0.343635763774 0 0.146827931798} O54 86 1
1 {} {0.0900027701555 0 0.242170717462} H1 87 1
1 {} {0.909997229845 0 0.757829282538} H2 88 1
1 {} {0.0168700221777 0 0.30322720015} H3 89 1
1 {} {0.983129977822 0 0.69677279985} H4 90 1
1 {} {0.580401175986 0 0.761303469583} H5 91 1
1 {} {0.419598824014 0 0.238696530417} H6 92 1
1 {} {0.501412209554 0 0.787079742085} H7 93 1
1 {} {0.498587790446 0 0.212920257915} H8 94 1
1 {} {0.0874188517786 0.306350350152 0.724807355508} H9 95 1
1 {} {0.606230798069 0.306350350152 0.275192644492} H10 96 1
1 {} {0.912581148221 0.693649649848 0.275192644492} H11 97 1
1 {} {0.393769201931 0.693649649848 0.724807355508} H12 98 1
1 {} {0.0526913301404 0.248190431833 0.620465589925} H13 99 1
1 {} {0.699118238026 0.248190431833 0.379534410075} H14 100 1
1 {} {0.94730866986 0.751809568167 0.379534410075} H15 101 1
1 {} {0.300881761974 0.751809568167 0.620465589925} H16 102 1
1 {} {0.716184498972 0.667994100861 0.0513629151242} H17 103 1
1 {} {0.615821400167 0.667994100861 0.948637084876} H18 104 1
1 {} {0.283815501028 0.332005899139 0.948637084876} H19 105 1
1 {} {0.384178599833 0.332005899139 0.0513629151242} H20 106 1
1 {} {0.70069445044 0.75865543451 0.188163558951} H21 107 1
1 {} {0.54065011505 0.75865543451 0.811836441049} H22 108 1
1 {} {0.29930554956 0.24134456549 0.811836441049} H23 109 1
1 {} {0.45934988495 0.24134456549 0.188163558951} H24 110 1
1 {} {0.886775598526 0.333838178264 0.553745798709} H25 111 1
1 {} {0.77938622321 0.333838178264 0.446254201291} H26 112 1
1 {} {0.113224401474 0.666161821736 0.446254201291} H27 113 1
1 {} {0.22061377679 0.666161821736 0.553745798709} H28 114 1
1 {} {0.959594009931 0.210832424829 0.687348572182} H29 115 1
1 {} {0.82957356524 0.210832424829 0.312651427818} H30 116 1
1 {} {0.040405990069 0.789167575171 0.312651427818} H31 117 1
1 {} {0.17042643476 0.789167575171 0.687348572182} H32 118 1
1 {} {0.0752097964724 0.249050671244 0.330015149928} H33 119 1
1 {} {0.675739532284 0.249050671244 0.669984850072} H34 120 1
1 {} {0.924790203528 0.750949328756 0.669984850072} H35 121 1
1 {} {0.324260467716 0.750949328756 0.330015149928} H36 122 1
1 {} {0.950636736698 0.400539394089 0.288114186731} H37 123 1
1 {} {0.648823869213 0.400539394089 0.711885813269} H38 124 1
1 {} {0.0493632633018 0.599460605911 0.711885813269} H39 125 1
1 {} {0.351176130787 0.599460605911 0.288114186731} H40 126 1
1 {} {0.703418845908 0 0.817923025023} H41 127 1
1 {} {0.296581154092 0 0.182076974977} H42 128 1
1 {} {0.66089210597 0 0.959294843082} H43 129 1
1 {} {0.33910789403 0 0.0407051569176} 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} {19.4124445967 12.512590857 9.28288474263 93.3687061872 94.3443631452 39.1299682784} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.41218995 0 0.09943121069} {9.706094974 7.896466214 0.04971560535} {-0.7505874351 0 9.252489808}} {{0.0514926268585 0 -0.00055336178006} {-0.0633194629595 0.126638925932 0} {0.00417722359303 0 0.108034126418}}
@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
5 2 0 0
6 2 0 0
24 2 0 0
26 2 0 0
29 2 0 0
30 2 0 0
48 2 0 0
51 2 0 0
60 2 0 0
63 2 0 0
4 3 0 0
7 3 0 0
25 3 0 0
27 3 0 0
28 3 0 0
31 3 0 0
49 3 0 0
50 3 0 0
61 3 0 0
62 3 0 0
6 4 0 0
10 4 0 0
28 4 0 0
32 4 0 0
40 4 0 0
60 4 0 0
62 4 0 0
68 4 0 0
82 4 0 0
7 5 0 0
11 5 0 0
29 5 0 0
33 5 0 0
41 5 0 0
61 5 0 0
63 5 0 0
69 5 0 0
83 5 0 0
10 6 0 0
30 6 0 0
34 6 0 0
42 6 0 0
60 6 0 0
62 6 0 0
70 6 0 0
80 6 0 0
11 7 0 0
31 7 0 0
35 7 0 0
43 7 0 0
61 7 0 0
63 7 0 0
71 7 0 0
81 7 0 0
44 8 0 0
45 8 0 0
46 8 0 0
47 8 0 0
66 8 0 0
67 8 0 0
48 9 0 0
49 9 0 0
50 9 0 0
51 9 0 0
64 9 0 0
65 9 0 0
56 10 0 0
58 10 0 0
68 10 0 0
70 10 0 0
80 10 0 0
82 10 0 0
57 11 0 0
59 11 0 0
69 11 0 0
71 11 0 0
81 11 0 0
83 11 0 0
33 12 0 0
36 12 0 0
41 12 0 0
52 12 0 0
72 12 0 0
77 12 0 0
32 13 0 0
37 13 0 0
40 13 0 0
53 13 0 0
73 13 0 0
76 13 0 0
35 14 0 0
38 14 0 0
43 14 0 0
54 14 0 0
74 14 0 0
79 14 0 0
34 15 0 0
39 15 0 0
42 15 0 0
55 15 0 0
75 15 0 0
78 15 0 0
36 16 0 0
40 16 0 0
44 16 0 0
56 16 0 0
37 17 0 0
41 17 0 0
45 17 0 0
57 17 0 0
38 18 0 0
42 18 0 0
46 18 0 0
58 18 0 0
39 19 0 0
43 19 0 0
47 19 0 0
59 19 0 0
33 20 0 0
49 20 0 0
53 20 0 0
61 20 0 0
32 21 0 0
48 21 0 0
52 21 0 0
60 21 0 0
35 22 0 0
51 22 0 0
55 22 0 0
63 22 0 0
34 23 0 0
50 23 0 0
54 23 0 0
62 23 0 0
86 64 0 0
88 64 0 0
87 65 0 0
89 65 0 0
90 66 0 0
92 66 0 0
91 67 0 0
93 67 0 0
94 68 0 0
98 68 0 0
95 69 0 0
99 69 0 0
96 70 0 0
100 70 0 0
97 71 0 0
101 71 0 0
102 72 0 0
106 72 0 0
103 73 0 0
107 73 0 0
104 74 0 0
108 74 0 0
105 75 0 0
109 75 0 0
110 76 0 0
114 76 0 0
111 77 0 0
115 77 0 0
112 78 0 0
116 78 0 0
113 79 0 0
117 79 0 0
118 80 0 0
122 80 0 0
119 81 0 0
123 81 0 0
120 82 0 0
124 82 0 0
121 83 0 0
125 83 0 0
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
0 3 0 {0 0 0} 0
1 28 0 {0 1 0} 0
2 31 0 {0 0 0} 0
3 44 0 {0 1 0} 0
4 47 0 {0 0 0} 0
5 56 0 {0 1 0} 0
6 59 0 {0 0 0} 0
7 2 1 {0 0 0} 0
8 29 1 {0 1 0} 0
9 30 1 {0 0 0} 0
10 45 1 {0 1 0} 0
11 46 1 {0 0 0} 0
12 57 1 {0 1 0} 0
13 58 1 {0 0 0} 0
14 5 2 {0 1 -1} 0
15 2 6 {0 0 1} 0
16 2 24 {0 0 1} 0
17 26 2 {0 0 0} 0
18 29 2 {0 1 0} 0
19 30 2 {0 0 0} 0
20 48 2 {1 0 0} 0
21 51 2 {0 1 0} 0
22 2 60 {0 0 1} 0
23 63 2 {0 1 -1} 0
24 4 3 {0 1 1} 0
25 7 3 {0 0 1} 0
26 25 3 {0 0 1} 0
27 27 3 {0 0 0} 0
28 28 3 {0 1 0} 0
29 31 3 {0 0 0} 0
30 49 3 {0 0 0} 0
31 3 50 {1 -1 0} 0
32 61 3 {0 0 1} 0
33 62 3 {0 1 1} 0
34 4 6 {1 0 1} 0
35 4 10 {1 0 0} 0
36 4 28 {0 0 1} 0
37 32 4 {0 0 0} 0
38 40 4 {0 0 0} 0
39 4 60 {1 0 1} 0
40 62 4 {0 0 0} 0
41 4 68 {1 0 0} 0
42 82 4 {0 0 0} 0
43 7 5 {0 0 1} 0
44 11 5 {0 0 0} 0
45 29 5 {0 0 1} 0
46 33 5 {0 0 0} 0
47 41 5 {0 0 0} 0
48 61 5 {0 0 1} 0
49 63 5 {0 0 0} 0
50 69 5 {0 0 0} 0
51 83 5 {0 0 0} 0
52 10 6 {0 0 0} 0
53 30 6 {0 0 1} 0
54 34 6 {0 0 0} 0
55 42 6 {0 0 0} 0
56 60 6 {0 0 0} 0
57 62 6 {1 0 1} 0
58 70 6 {1 0 0} 0
59 80 6 {0 0 0} 0
60 11 7 {0 0 0} 0
61 7 31 {0 0 1} 0
62 35 7 {0 0 0} 0
63 43 7 {0 0 0} 0
64 61 7 {0 0 0} 0
65 7 63 {0 0 1} 0
66 71 7 {0 0 0} 0
67 81 7 {0 0 0} 0
68 44 8 {0 1 0} 0
69 45 8 {0 1 0} 0
70 46 8 {0 0 0} 0
71 47 8 {0 0 0} 0
72 66 8 {0 0 0} 0
73 67 8 {0 0 0} 0
74 48 9 {1 0 1} 0
75 49 9 {1 0 0} 0
76 50 9 {0 1 0} 0
77 51 9 {0 1 1} 0
78 64 9 {0 0 0} 0
79 65 9 {1 0 1} 0
80 56 10 {1 0 0} 0
81 58 10 {0 0 0} 0
82 68 10 {0 0 0} 0
83 70 10 {1 0 0} 0
84 80 10 {0 0 0} 0
85 82 10 {1 0 0} 0
86 57 11 {0 0 0} 0
87 59 11 {0 0 0} 0
88 69 11 {0 0 0} 0
89 71 11 {0 0 0} 0
90 81 11 {0 0 0} 0
91 83 11 {0 0 0} 0
92 33 12 {0 0 0} 0
93 36 12 {0 0 0} 0
94 41 12 {0 0 0} 0
95 52 12 {0 0 0} 0
96 72 12 {0 0 0} 0
97 77 12 {0 0 0} 0
98 32 13 {0 0 0} 0
99 37 13 {0 0 0} 0
100 40 13 {0 0 0} 0
101 53 13 {0 0 0} 0
102 73 13 {0 0 0} 0
103 76 13 {0 0 0} 0
104 35 14 {0 0 0} 0
105 38 14 {0 0 0} 0
106 43 14 {0 0 0} 0
107 54 14 {0 0 0} 0
108 74 14 {0 0 0} 0
109 79 14 {0 0 0} 0
110 34 15 {0 0 0} 0
111 39 15 {0 0 0} 0
112 42 15 {0 0 0} 0
113 55 15 {0 0 0} 0
114 75 15 {0 0 0} 0
115 78 15 {0 0 0} 0
116 36 16 {0 0 0} 0
117 40 16 {0 0 0} 0
118 44 16 {0 0 0} 0
119 56 16 {0 0 0} 0
120 37 17 {0 0 0} 0
121 41 17 {0 0 0} 0
122 45 17 {0 0 0} 0
123 57 17 {0 0 0} 0
124 38 18 {0 0 0} 0
125 42 18 {0 0 0} 0
126 46 18 {0 0 0} 0
127 58 18 {0 0 0} 0
128 39 19 {0 0 0} 0
129 43 19 {0 0 0} 0
130 47 19 {0 0 0} 0
131 59 19 {0 0 0} 0
132 20 33 {0 0 1} 0
133 20 49 {0 0 1} 0
134 53 20 {0 0 0} 0
135 61 20 {0 0 0} 0
136 32 21 {0 0 1} 0
137 48 21 {0 0 1} 0
138 52 21 {0 0 0} 0
139 21 60 {1 0 0} 0
140 35 22 {0 0 1} 0
141 51 22 {0 0 1} 0
142 55 22 {0 0 0} 0
143 63 22 {0 0 0} 0
144 23 34 {0 0 1} 0
145 23 50 {0 0 1} 0
146 54 23 {0 0 0} 0
147 62 23 {1 0 0} 0
148 86 64 {0 0 0} 0
149 88 64 {0 0 0} 0
150 87 65 {0 0 0} 0
151 89 65 {0 0 0} 0
152 90 66 {0 0 0} 0
153 92 66 {0 0 0} 0
154 91 67 {0 0 0} 0
155 93 67 {0 0 0} 0
156 94 68 {0 0 0} 0
157 98 68 {0 0 0} 0
158 95 69 {0 0 0} 0
159 99 69 {0 0 0} 0
160 96 70 {0 0 0} 0
161 100 70 {0 0 0} 0
162 97 71 {0 0 0} 0
163 101 71 {0 0 0} 0
164 102 72 {0 0 0} 0
165 106 72 {0 0 0} 0
166 103 73 {0 0 0} 0
167 107 73 {0 0 0} 0
168 104 74 {0 0 0} 0
169 108 74 {0 0 0} 0
170 105 75 {0 0 0} 0
171 109 75 {0 0 0} 0
172 110 76 {0 0 0} 0
173 114 76 {0 0 0} 0
174 111 77 {0 0 0} 0
175 115 77 {0 0 0} 0
176 112 78 {0 0 0} 0
177 116 78 {0 0 0} 0
178 113 79 {0 0 0} 0
179 117 79 {0 0 0} 0
180 118 80 {0 0 0} 0
181 122 80 {1 0 0} 0
182 119 81 {0 0 0} 0
183 123 81 {0 0 0} 0
184 120 82 {0 0 0} 0
185 82 124 {1 0 0} 0
186 121 83 {0 0 0} 0
187 125 83 {0 0 0} 0
188 126 84 {0 0 0} 0
189 128 84 {0 0 0} 0
190 127 85 {0 0 0} 0
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