#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 {} {0.694898094533 -1e-16 0.420253179129} K1 1 1
19 {} {0.305101905467 1e-16 0.579746820871} K2 2 1
19 {} {0.190748124734 0 0.931356444374} K3 3 1
19 {} {0.809251875266 0 0.0686435556261} K4 4 1
19 {} {0.887841429872 0.615339865139 0.841675579071} K5 5 1
19 {} {0.496818704989 0.615339865139 0.158324420929} K6 6 1
19 {} {0.112158570128 0.384660134861 0.158324420929} K7 7 1
19 {} {0.503181295011 0.384660134861 0.841675579071} 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 {} {0.751345135177 0.500668507328 0.246567191114} Mg5 13 1
12 {} {0.747986357496 0.500668507328 0.753432808886} Mg6 14 1
12 {} {0.248654864823 0.499331492672 0.753432808886} Mg7 15 1
12 {} {0.252013642504 0.499331492672 0.246567191114} Mg8 16 1
16 {} {0.767262252768 0.657817887418 0.51782705187} S1 17 1
16 {} {0.574919859814 0.657817887418 0.48217294813} S2 18 1
16 {} {0.232737747232 0.342182112582 0.48217294813} S3 19 1
16 {} {0.425080140186 0.342182112582 0.51782705187} S4 20 1
16 {} {0.731074529748 0.342698321192 0.988094442075} S5 21 1
16 {} {0.92622714906 0.342698321192 0.0119055579251} S6 22 1
16 {} {0.268925470252 0.657301678808 0.0119055579251} S7 23 1
16 {} {0.0737728509402 0.657301678808 0.988094442075} S8 24 1
17 {} {0.208567271345 2e-16 0.272095131385} Cl1 25 1
17 {} {0.791432728655 -2e-16 0.727904868615} Cl2 26 1
17 {} {0.141418362178 1e-16 0.607583401422} Cl3 27 1
17 {} {0.858581637822 -1e-16 0.392416598578} Cl4 28 1
17 {} {0.794882368547 0.776878065573 0.133791324686} Cl5 29 1
17 {} {0.428239555881 0.776878065573 0.866208675314} Cl6 30 1
17 {} {0.205117631453 0.223121934427 0.866208675314} Cl7 31 1
17 {} {0.571760444119 0.223121934427 0.133791324686} Cl8 32 1
8 {} {0.829146791733 0.481902227093 0.920536686547} O1 33 1
8 {} {0.688950981174 0.481902227093 0.0794633134531} O2 34 1
8 {} {0.170853208267 0.518097772907 0.0794633134531} O3 35 1
8 {} {0.311049018826 0.518097772907 0.920536686547} O4 36 1
8 {} {0.811770281276 0.519133802079 0.424238911467} O5 37 1
8 {} {0.669095906645 0.519133802079 0.575761088533} O6 38 1
8 {} {0.188229718724 0.480866197921 0.575761088533} O7 39 1
8 {} {0.330904093355 0.480866197921 0.424238911467} O8 40 1
8 {} {0.755901868448 0.635188586532 0.658149174609} O9 41 1
8 {} {0.60890954502 0.635188586532 0.341850825391} O10 42 1
8 {} {0.244098131552 0.364811413468 0.341850825391} O11 43 1
8 {} {0.39109045498 0.364811413468 0.658149174609} O12 44 1
8 {} {0.660239483813 0.821415494802 0.455129889545} O13 45 1
8 {} {0.518345021384 0.821415494802 0.544870110455} O14 46 1
8 {} {0.339760516187 0.178584505198 0.544870110455} O15 47 1
8 {} {0.481654978616 0.178584505198 0.455129889545} O16 48 1
8 {} {0.978356543542 0.180733083652 0.950676840146} O17 49 1
8 {} {0.840910362807 0.180733083652 0.0493231598544} O18 50 1
8 {} {0.0216434564584 0.819266916348 0.0493231598544} O19 51 1
8 {} {0.159089637193 0.819266916348 0.950676840146} O20 52 1
8 {} {0.893480470648 0.367559152367 0.155791485419} O21 53 1
8 {} {0.738960376986 0.367559152367 0.844208514581} O22 54 1
8 {} {0.106519529352 0.632440847633 0.844208514581} O23 55 1
8 {} {0.261039623014 0.632440847633 0.155791485419} O24 56 1
8 {} {0.838124657971 0.666851551123 0.530256357555} O25 57 1
8 {} {0.495023790906 0.666851551123 0.469743642445} O26 58 1
8 {} {0.161875342029 0.333148448877 0.469743642445} O27 59 1
8 {} {0.504976209094 0.333148448877 0.530256357555} O28 60 1
8 {} {0.00386385644602 0.335661549689 0.0155954688461} O29 61 1
8 {} {0.660474593865 0.335661549689 0.984404531154} O30 62 1
8 {} {0.996136143554 0.664338450311 0.984404531154} O31 63 1
8 {} {0.339525406135 0.664338450311 0.0155954688461} O32 64 1
8 {} {0.0465552841117 3e-16 0.204218661604} O33 65 1
8 {} {0.953444715888 -3e-16 0.795781338396} O34 66 1
8 {} {0.536046842552 -3e-16 0.706375138078} O35 67 1
8 {} {0.463953157448 3e-16 0.293624861922} O36 68 1
8 {} {0.042248117852 0.341978079567 0.644627535137} O37 69 1
8 {} {0.615773802581 0.341978079567 0.355372464863} O38 70 1
8 {} {0.957751882148 0.658021920433 0.355372464863} O39 71 1
8 {} {0.384226197419 0.658021920433 0.644627535137} O40 72 1
8 {} {0.671022550293 0.7278888884 0.178081230547} O41 73 1
8 {} {0.601088561307 0.7278888884 0.821918769453} O42 74 1
8 {} {0.328977449707 0.2721111116 0.821918769453} O43 75 1
8 {} {0.398911438693 0.2721111116 0.178081230547} O44 76 1
8 {} {0.890475902997 0.275143056503 0.671173527144} O45 77 1
8 {} {0.8343810305 0.275143056503 0.328826472856} O46 78 1
8 {} {0.109524097003 0.724856943497 0.328826472856} O47 79 1
8 {} {0.1656189695 0.724856943497 0.671173527144} O48 80 1
8 {} {0.0102105914181 0.373333162045 0.338277173685} O49 81 1
8 {} {0.616456236537 0.373333162045 0.661722826315} O50 82 1
8 {} {0.989789408582 0.626666837955 0.661722826315} O51 83 1
8 {} {0.383543763463 0.626666837955 0.338277173685} O52 84 1
8 {} {0.656938428828 2e-16 0.842028555048} O53 85 1
8 {} {0.343061571172 -2e-16 0.157971444952} O54 86 1
1 {} {0.0961007263695 2e-16 0.224734158833} H1 87 1
1 {} {0.903899273631 -2e-16 0.775265841167} H2 88 1
1 {} {0.0284742759712 -2e-16 0.294374487682} H3 89 1
1 {} {0.971525724029 2e-16 0.705625512318} H4 90 1
1 {} {0.584169488681 -1e-16 0.749090069083} H5 91 1
1 {} {0.415830511319 1e-16 0.250909930917} H6 92 1
1 {} {0.509903693777 -2e-16 0.786337415632} H7 93 1
1 {} {0.490096306223 2e-16 0.213662584368} H8 94 1
1 {} {0.0956779441577 0.304721235319 0.722199801791} H9 95 1
1 {} {0.599600820524 0.304721235319 0.277800198209} H10 96 1
1 {} {0.904322055842 0.695278764681 0.277800198209} H11 97 1
1 {} {0.400399179476 0.695278764681 0.722199801791} H12 98 1
1 {} {0.0645513760703 0.241581674588 0.619761300764} H13 99 1
1 {} {0.693866949342 0.241581674588 0.380238699236} H14 100 1
1 {} {0.93544862393 0.758418325412 0.380238699236} H15 101 1
1 {} {0.306133050658 0.758418325412 0.619761300764} H16 102 1
1 {} {0.716278147513 0.722857044086 0.134099638538} H17 103 1
1 {} {0.560864808401 0.722857044086 0.865900361462} H18 104 1
1 {} {0.283721852487 0.277142955914 0.865900361462} H19 105 1
1 {} {0.439135191599 0.277142955914 0.134099638538} H20 106 1
1 {} {0.65679799334 0.7831765175 0.268904058108} H21 107 1
1 {} {0.56002548916 0.7831765175 0.731095941892} H22 108 1
1 {} {0.34320200666 0.2168234825 0.731095941892} H23 109 1
1 {} {0.43997451084 0.2168234825 0.268904058108} H24 110 1
1 {} {0.921779394011 0.271408523565 0.596234411661} H25 111 1
1 {} {0.806812082424 0.271408523565 0.403765588339} H26 112 1
1 {} {0.0782206059892 0.728591476435 0.403765588339} H27 113 1
1 {} {0.193187917576 0.728591476435 0.596234411661} H28 114 1
1 {} {0.94485799977 0.211851017602 0.750820896924} H29 115 1
1 {} {0.843290982628 0.211851017602 0.249179103076} H30 116 1
1 {} {0.05514200023 0.788148982398 0.249179103076} H31 117 1
1 {} {0.156709017372 0.788148982398 0.750820896924} H32 118 1
1 {} {0.0755991090212 0.250844762229 0.329556636035} H33 119 1
1 {} {0.67355611875 0.250844762229 0.670443363965} H34 120 1
1 {} {0.924400890979 0.749155237771 0.670443363965} H35 121 1
1 {} {0.32644388125 0.749155237771 0.329556636035} H36 122 1
1 {} {0.952733493894 0.398994387487 0.287540725416} H37 123 1
1 {} {0.648272118619 0.398994387487 0.712459274584} H38 124 1
1 {} {0.0472665061059 0.601005612513 0.712459274584} H39 125 1
1 {} {0.351727881381 0.601005612513 0.287540725416} H40 126 1
1 {} {0.703103903591 1e-16 0.811522157676} H41 127 1
1 {} {0.296896096409 -1e-16 0.188477842324} H42 128 1
1 {} {0.6607028317 3e-16 0.94480719696} H43 129 1
1 {} {0.3392971683 -3e-16 0.0551928030396} 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} {19.8814247242 12.7699443588 9.59490224029 94.7666178925 96.1278626638 38.8814861146} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.88027315 6.7112e-12 -0.2139825845} {9.940136581 8.015841599 -0.1069912922} {-0.9214941728 -3.254e-13 9.550549591}} {{0.0503534134135 0 0.00112818151856} {-0.0623764821357 0.124752964196 0} {0.00485839862921 0 0.104814869883}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
3 0 0 0
27 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
26 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
56 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
57 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
58 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
59 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 0 3 {0 1 0} 0
1 27 0 {0 0 0} 0
2 28 0 {0 0 0} 0
3 0 31 {0 1 0} 0
4 44 0 {0 0 0} 0
5 0 47 {0 1 0} 0
6 56 0 {0 0 0} 0
7 0 59 {0 1 0} 0
8 2 1 {0 0 0} 0
9 26 1 {0 0 0} 0
10 29 1 {0 1 0} 0
11 30 1 {0 0 0} 0
12 45 1 {0 1 0} 0
13 46 1 {0 0 0} 0
14 57 1 {0 1 0} 0
15 58 1 {0 0 0} 0
16 5 2 {0 1 -1} 0
17 2 6 {0 0 1} 0
18 2 24 {0 0 1} 0
19 26 2 {0 0 0} 0
20 29 2 {0 1 0} 0
21 30 2 {0 0 0} 0
22 48 2 {1 0 0} 0
23 51 2 {0 1 0} 0
24 2 60 {0 0 1} 0
25 63 2 {0 1 -1} 0
26 4 3 {0 1 1} 0
27 7 3 {0 0 1} 0
28 25 3 {0 1 1} 0
29 27 3 {0 1 0} 0
30 28 3 {0 1 0} 0
31 31 3 {0 0 0} 0
32 49 3 {0 0 0} 0
33 3 50 {1 -1 0} 0
34 61 3 {0 0 1} 0
35 62 3 {0 1 1} 0
36 4 6 {1 0 1} 0
37 4 10 {1 0 0} 0
38 4 28 {0 0 1} 0
39 32 4 {0 0 0} 0
40 40 4 {0 0 0} 0
41 56 4 {0 0 0} 0
42 4 60 {1 0 1} 0
43 62 4 {0 0 0} 0
44 4 68 {1 0 0} 0
45 82 4 {0 0 0} 0
46 7 5 {0 0 1} 0
47 11 5 {0 0 0} 0
48 29 5 {0 0 1} 0
49 33 5 {0 0 0} 0
50 41 5 {0 0 0} 0
51 57 5 {0 0 0} 0
52 61 5 {0 0 1} 0
53 63 5 {0 0 0} 0
54 69 5 {0 0 0} 0
55 83 5 {0 0 0} 0
56 10 6 {0 0 0} 0
57 30 6 {0 0 1} 0
58 34 6 {0 0 0} 0
59 42 6 {0 0 0} 0
60 58 6 {0 0 0} 0
61 60 6 {0 0 0} 0
62 62 6 {1 0 1} 0
63 70 6 {1 0 0} 0
64 80 6 {0 0 0} 0
65 11 7 {0 0 0} 0
66 7 31 {0 0 1} 0
67 35 7 {0 0 0} 0
68 43 7 {0 0 0} 0
69 59 7 {0 0 0} 0
70 61 7 {0 0 0} 0
71 7 63 {0 0 1} 0
72 71 7 {0 0 0} 0
73 81 7 {0 0 0} 0
74 44 8 {0 1 0} 0
75 45 8 {0 1 0} 0
76 46 8 {0 0 0} 0
77 47 8 {0 0 0} 0
78 66 8 {0 1 0} 0
79 67 8 {0 0 0} 0
80 48 9 {1 0 1} 0
81 49 9 {1 0 0} 0
82 50 9 {0 1 0} 0
83 51 9 {0 1 1} 0
84 64 9 {0 0 0} 0
85 65 9 {1 1 1} 0
86 56 10 {1 0 0} 0
87 58 10 {0 0 0} 0
88 68 10 {0 0 0} 0
89 70 10 {1 0 0} 0
90 80 10 {0 0 0} 0
91 82 10 {1 0 0} 0
92 57 11 {0 0 0} 0
93 59 11 {0 0 0} 0
94 69 11 {0 0 0} 0
95 71 11 {0 0 0} 0
96 81 11 {0 0 0} 0
97 83 11 {0 0 0} 0
98 33 12 {0 0 0} 0
99 36 12 {0 0 0} 0
100 41 12 {0 0 0} 0
101 52 12 {0 0 0} 0
102 72 12 {0 0 0} 0
103 77 12 {0 0 0} 0
104 32 13 {0 0 0} 0
105 37 13 {0 0 0} 0
106 40 13 {0 0 0} 0
107 53 13 {0 0 0} 0
108 73 13 {0 0 0} 0
109 76 13 {0 0 0} 0
110 35 14 {0 0 0} 0
111 38 14 {0 0 0} 0
112 43 14 {0 0 0} 0
113 54 14 {0 0 0} 0
114 74 14 {0 0 0} 0
115 79 14 {0 0 0} 0
116 34 15 {0 0 0} 0
117 39 15 {0 0 0} 0
118 42 15 {0 0 0} 0
119 55 15 {0 0 0} 0
120 75 15 {0 0 0} 0
121 78 15 {0 0 0} 0
122 36 16 {0 0 0} 0
123 40 16 {0 0 0} 0
124 44 16 {0 0 0} 0
125 56 16 {0 0 0} 0
126 37 17 {0 0 0} 0
127 41 17 {0 0 0} 0
128 45 17 {0 0 0} 0
129 57 17 {0 0 0} 0
130 38 18 {0 0 0} 0
131 42 18 {0 0 0} 0
132 46 18 {0 0 0} 0
133 58 18 {0 0 0} 0
134 39 19 {0 0 0} 0
135 43 19 {0 0 0} 0
136 47 19 {0 0 0} 0
137 59 19 {0 0 0} 0
138 20 33 {0 0 1} 0
139 20 49 {0 0 1} 0
140 53 20 {0 0 0} 0
141 61 20 {0 0 0} 0
142 32 21 {0 0 1} 0
143 48 21 {0 0 1} 0
144 52 21 {0 0 0} 0
145 21 60 {1 0 0} 0
146 35 22 {0 0 1} 0
147 51 22 {0 0 1} 0
148 55 22 {0 0 0} 0
149 63 22 {0 0 0} 0
150 23 34 {0 0 1} 0
151 23 50 {0 0 1} 0
152 54 23 {0 0 0} 0
153 62 23 {1 0 0} 0
154 86 64 {0 0 0} 0
155 88 64 {0 1 0} 0
156 87 65 {0 0 0} 0
157 65 89 {0 1 0} 0
158 90 66 {0 0 0} 0
159 92 66 {0 0 0} 0
160 91 67 {0 0 0} 0
161 93 67 {0 0 0} 0
162 94 68 {0 0 0} 0
163 98 68 {0 0 0} 0
164 95 69 {0 0 0} 0
165 99 69 {0 0 0} 0
166 96 70 {0 0 0} 0
167 100 70 {0 0 0} 0
168 97 71 {0 0 0} 0
169 101 71 {0 0 0} 0
170 102 72 {0 0 0} 0
171 106 72 {0 0 0} 0
172 103 73 {0 0 0} 0
173 107 73 {0 0 0} 0
174 104 74 {0 0 0} 0
175 108 74 {0 0 0} 0
176 105 75 {0 0 0} 0
177 109 75 {0 0 0} 0
178 110 76 {0 0 0} 0
179 114 76 {0 0 0} 0
180 111 77 {0 0 0} 0
181 115 77 {0 0 0} 0
182 112 78 {0 0 0} 0
183 116 78 {0 0 0} 0
184 113 79 {0 0 0} 0
185 117 79 {0 0 0} 0
186 118 80 {0 0 0} 0
187 122 80 {1 0 0} 0
188 119 81 {0 0 0} 0
189 123 81 {0 0 0} 0
190 120 82 {0 0 0} 0
191 82 124 {1 0 0} 0
192 121 83 {0 0 0} 0
193 125 83 {0 0 0} 0
194 126 84 {0 0 0} 0
195 128 84 {0 0 0} 0
196 127 85 {0 0 0} 0
197 129 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