#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 {} {0.69146 0 0.4194} K1 1 1
19 {} {0.30854 0 0.5806} K2 2 1
19 {} {0.19274 0 0.93944} K3 3 1
19 {} {0.80726 0 0.06056} K4 4 1
19 {} {0.88826 0.61266 0.84773} K5 5 1
19 {} {0.49908 0.61266 0.15227} K6 6 1
19 {} {0.11174 0.38734 0.15227} K7 7 1
19 {} {0.50092 0.38734 0.84773} 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 {} {0.75164 0.497 0.24822} Mg5 13 1
12 {} {0.75136 0.497 0.75178} Mg6 14 1
12 {} {0.24836 0.503 0.75178} Mg7 15 1
12 {} {0.24864 0.503 0.24822} Mg8 16 1
16 {} {0.7659 0.66246 0.51696} S1 17 1
16 {} {0.57164 0.66246 0.48304} S2 18 1
16 {} {0.2341 0.33754 0.48304} S3 19 1
16 {} {0.42836 0.33754 0.51696} S4 20 1
16 {} {0.73399 0.335 0.98647} S5 21 1
16 {} {0.93101 0.335 0.01353} S6 22 1
16 {} {0.26601 0.665 0.01353} S7 23 1
16 {} {0.06899 0.665 0.98647} S8 24 1
17 {} {0.21237 0 0.27354} Cl1 25 1
17 {} {0.78763 0 0.72646} Cl2 26 1
17 {} {0.13966 0 0.62304} Cl3 27 1
17 {} {0.86034 0 0.37696} Cl4 28 1
17 {} {0.78924 0.77956 0.1356} Cl5 29 1
17 {} {0.4312 0.77956 0.8644} Cl6 30 1
17 {} {0.21076 0.22044 0.8644} Cl7 31 1
17 {} {0.5688 0.22044 0.1356} Cl8 32 1
8 {} {0.83875 0.46534 0.91539} O1 33 1
8 {} {0.69591 0.46534 0.08461} O2 34 1
8 {} {0.16125 0.53466 0.08461} O3 35 1
8 {} {0.30409 0.53466 0.91539} O4 36 1
8 {} {0.8028 0.53694 0.41419} O5 37 1
8 {} {0.66026 0.53694 0.58581} O6 38 1
8 {} {0.1972 0.46306 0.58581} O7 39 1
8 {} {0.33974 0.46306 0.41419} O8 40 1
8 {} {0.76303 0.62426 0.65747} O9 41 1
8 {} {0.61271 0.62426 0.34253} O10 42 1
8 {} {0.23697 0.37574 0.34253} O11 43 1
8 {} {0.38729 0.37574 0.65747} O12 44 1
8 {} {0.65941 0.8282 0.47141} O13 45 1
8 {} {0.51239 0.8282 0.52859} O14 46 1
8 {} {0.34059 0.1718 0.52859} O15 47 1
8 {} {0.48761 0.1718 0.47141} O16 48 1
8 {} {0.98527 0.17272 0.96308} O17 49 1
8 {} {0.84201 0.17272 0.03692} O18 50 1
8 {} {0.01473 0.82728 0.03692} O19 51 1
8 {} {0.15799 0.82728 0.96308} O20 52 1
8 {} {0.89223 0.36858 0.15636} O21 53 1
8 {} {0.73919 0.36858 0.84364} O22 54 1
8 {} {0.10777 0.63142 0.84364} O23 55 1
8 {} {0.26081 0.63142 0.15636} O24 56 1
8 {} {0.83997 0.66522 0.52621} O25 57 1
8 {} {0.49481 0.66522 0.47379} O26 58 1
8 {} {0.16003 0.33478 0.47379} O27 59 1
8 {} {0.50519 0.33478 0.52621} O28 60 1
8 {} {0.00641 0.3332 0.01779} O29 61 1
8 {} {0.66039 0.3332 0.98221} O30 62 1
8 {} {0.99359 0.6668 0.98221} O31 63 1
8 {} {0.33961 0.6668 0.01779} O32 64 1
8 {} {0.04007 0 0.21913} O33 65 1
8 {} {0.95993 0 0.78087} O34 66 1
8 {} {0.52095 0 0.71999} O35 67 1
8 {} {0.47905 0 0.28001} O36 68 1
8 {} {0.03865 0.34782 0.65194} O37 69 1
8 {} {0.61353 0.34782 0.34806} O38 70 1
8 {} {0.96135 0.65218 0.34806} O39 71 1
8 {} {0.38647 0.65218 0.65194} O40 72 1
8 {} {0.66732 0.71694 0.14657} O41 73 1
8 {} {0.61574 0.71694 0.85343} O42 74 1
8 {} {0.33268 0.28306 0.85343} O43 75 1
8 {} {0.38426 0.28306 0.14657} O44 76 1
8 {} {0.88429 0.27098 0.64843} O45 77 1
8 {} {0.84473 0.27098 0.35157} O46 78 1
8 {} {0.11571 0.72902 0.35157} O47 79 1
8 {} {0.15527 0.72902 0.64843} O48 80 1
8 {} {0.01066 0.37198 0.34253} O49 81 1
8 {} {0.61736 0.37198 0.65747} O50 82 1
8 {} {0.98934 0.62802 0.65747} O51 83 1
8 {} {0.38264 0.62802 0.34253} O52 84 1
8 {} {0.6469 0 0.842} O53 85 1
8 {} {0.3531 0 0.158} O54 86 1
1 {} {0.091 0 0.231} H1 87 1
1 {} {0.909 0 0.769} H2 88 1
1 {} {0.014 0 0.305} H3 89 1
1 {} {0.986 0 0.695} H4 90 1
1 {} {0.5706 0 0.753} H5 91 1
1 {} {0.4294 0 0.247} H6 92 1
1 {} {0.5 0 0.812} H7 93 1
1 {} {0.5 0 0.188} H8 94 1
1 {} {0.0969 0.3 0.724} H9 95 1
1 {} {0.6031 0.3 0.276} H10 96 1
1 {} {0.9031 0.7 0.276} H11 97 1
1 {} {0.3969 0.7 0.724} H12 98 1
1 {} {0.0574 0.2498 0.634} H13 99 1
1 {} {0.6928 0.2498 0.366} H14 100 1
1 {} {0.9426 0.7502 0.366} H15 101 1
1 {} {0.3072 0.7502 0.634} H16 102 1
1 {} {0.7108 0.73 0.14} H17 103 1
1 {} {0.5592 0.73 0.86} H18 104 1
1 {} {0.2892 0.27 0.86} H19 105 1
1 {} {0.4408 0.27 0.14} H20 106 1
1 {} {0.6001 0.8078 0.198} H21 107 1
1 {} {0.5921 0.8078 0.802} H22 108 1
1 {} {0.3999 0.1922 0.802} H23 109 1
1 {} {0.4079 0.1922 0.198} H24 110 1
1 {} {0.9578 0.2136 0.651} H25 111 1
1 {} {0.8286 0.2136 0.349} H26 112 1
1 {} {0.0422 0.7864 0.349} H27 113 1
1 {} {0.1714 0.7864 0.651} H28 114 1
1 {} {0.8977 0.1878 0.695} H29 115 1
1 {} {0.9145 0.1878 0.305} H30 116 1
1 {} {0.1023 0.8122 0.305} H31 117 1
1 {} {0.0855 0.8122 0.695} H32 118 1
1 {} {0.0752 0.2508 0.327} H33 119 1
1 {} {0.674 0.2508 0.673} H34 120 1
1 {} {0.9248 0.7492 0.673} H35 121 1
1 {} {0.326 0.7492 0.327} H36 122 1
1 {} {0.9478 0.41 0.293} H37 123 1
1 {} {0.6422 0.41 0.707} H38 124 1
1 {} {0.0522 0.59 0.707} H39 125 1
1 {} {0.3578 0.59 0.293} H40 126 1
1 {} {0.6921 0 0.801} H41 127 1
1 {} {0.3079 0 0.199} H42 128 1
1 {} {0.649 0 0.9473} H43 129 1
1 {} {0.351 0 0.0527} 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} {19.6742 12.7371917568 9.4914 93.7670461904 94.88 39.4379403237} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.6742 0 0} {9.8371 8.0912 0} {-0.807425119814 0 9.45699416495}} {{0.0508279879233 0 0} {-0.0617955309472 0.123591061894 0} {0.00433962351282 0 0.10574184382}}
@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
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60 2 0 0
63 2 0 0
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61 3 0 0
62 3 0 0
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40 4 0 0
60 4 0 0
62 4 0 0
68 4 0 0
82 4 0 0
7 5 0 0
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29 5 0 0
33 5 0 0
41 5 0 0
61 5 0 0
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69 5 0 0
83 5 0 0
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78 15 0 0
36 16 0 0
40 16 0 0
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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
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86 64 0 0
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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
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20 48 2 {1 0 0} 0
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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
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31 3 50 {1 -1 0} 0
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180 118 80 {0 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