#MD System 2.0

@Title Kainite_XRD_1.cif_P1 (0 0 1)  surface

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	Spin	double	0.0
	WyckoffPosition	int	-1
@end
@data
19 {} {0.741935771112 0 0.496910714243} K1 1 0.0 1
19 {} {0.241935771112 0.5 0.496910714243} K2 2 0.0 1
16 {} {0.427901891209 0.136914570233 0.424792996712} S1 3 0.0 1
16 {} {0.427901891209 0.863085429767 0.424792996712} S2 4 0.0 1
16 {} {0.927901891209 0.636914570233 0.424792996712} S3 5 0.0 1
16 {} {0.927901891209 0.363085429767 0.424792996712} S4 6 0.0 1
17 {} {0.375132472184 0.388956556637 0.515885870465} Cl3 7 0.0 1
17 {} {0.375132472184 0.611043443363 0.515885870465} Cl4 8 0.0 1
17 {} {0.875132472184 0.888956556637 0.515885870465} Cl5 9 0.0 1
17 {} {0.875132472184 0.111043443363 0.515885870465} Cl6 10 0.0 1
8 {} {0.600872987925 0.229962904651 0.489520819045} O1 11 0.0 1
8 {} {0.600872987925 0.770037095349 0.489520819045} O2 12 0.0 1
8 {} {0.100872987925 0.729962904651 0.489520819045} O3 13 0.0 1
8 {} {0.100872987925 0.270037095349 0.489520819045} O4 14 0.0 1
8 {} {0.615937977611 0.0814864123411 0.471197764343} O9 15 0.0 1
8 {} {0.615937977611 0.918513587659 0.471197764343} O10 16 0.0 1
8 {} {0.115937977611 0.581486412341 0.471197764343} O11 17 0.0 1
8 {} {0.115937977611 0.418513587659 0.471197764343} O12 18 0.0 1
8 {} {0.385477842556 0.110576255177 0.468938108362} O13 19 0.0 1
8 {} {0.385477842556 0.889423744823 0.468938108362} O14 20 0.0 1
8 {} {0.885477842556 0.610576255177 0.468938108362} O15 21 0.0 1
8 {} {0.885477842556 0.389423744823 0.468938108362} O16 22 0.0 1
8 {} {0.38583794499 0.133391671389 0.375022831189} O17 23 0.0 1
8 {} {0.38583794499 0.866608328611 0.375022831189} O18 24 0.0 1
8 {} {0.88583794499 0.633391671389 0.375022831189} O19 25 0.0 1
8 {} {0.88583794499 0.366608328611 0.375022831189} O20 26 0.0 1
8 {} {0.486179548623 0 0.523304581051} O21 27 0.0 1
8 {} {0.986179548623 0.5 0.523304581051} O22 28 0.0 1
1 {} {0.437753231269 0 0.516950309809} H1 29 0.0 1
1 {} {0.937753231269 0.5 0.516950309809} H2 30 0.0 1
1 {} {0.494668146535 0 0.560623162969} H3 31 0.0 1
1 {} {0.994668146535 0.5 0.560623162969} H4 32 0.0 1
19 {} {0.796263109058 0 0.245290740703} K7 33 0.0 1
19 {} {0.296263109058 0.5 0.245290740703} K8 34 0.0 1
19 {} {0.181907364132 0 0.312200200569} K9 35 0.0 1
19 {} {0.681907364132 0.5 0.312200200569} K10 36 0.0 1
19 {} {0.279728577903 0 0.452312008995} K11 37 0.0 1
19 {} {0.779728577903 0.5 0.452312008995} K12 38 0.0 1
19 {} {0.331742696601 0.315217271293 0.415207748135} K15 39 0.0 1
19 {} {0.331742696601 0.684782728707 0.415207748135} K16 40 0.0 1
19 {} {0.831742696601 0.815217271293 0.415207748135} K17 41 0.0 1
19 {} {0.831742696601 0.184782728707 0.415207748135} K18 42 0.0 1
19 {} {0.682802221208 0.349372620707 0.159856424439} K19 43 0.0 1
19 {} {0.682802221208 0.650627379293 0.159856424439} K20 44 0.0 1
19 {} {0.182802221208 0.849372620707 0.159856424439} K21 45 0.0 1
19 {} {0.182802221208 0.150627379293 0.159856424439} K22 46 0.0 1
12 {} {0.993379561029 0 0.271728296263} Mg5 47 0.0 1
12 {} {0.493379561029 0.5 0.271728296263} Mg6 48 0.0 1
12 {} {0.542112789869 0 0.457390888644} Mg7 49 0.0 1
12 {} {0.0421127898694 0.5 0.457390888644} Mg8 50 0.0 1
12 {} {0.739708149294 0.245382964005 0.280853724109} Mg9 51 0.0 1
12 {} {0.739708149294 0.754617035995 0.280853724109} Mg10 52 0.0 1
12 {} {0.239708149294 0.745382964005 0.280853724109} Mg11 53 0.0 1
12 {} {0.239708149294 0.254617035995 0.280853724109} Mg12 54 0.0 1
12 {} {0.501860425367 0.207924644275 0.25331809592} Mg13 55 0.0 1
12 {} {0.501860425367 0.792075355725 0.25331809592} Mg14 56 0.0 1
12 {} {0.00186042536722 0.707924644275 0.25331809592} Mg15 57 0.0 1
12 {} {0.00186042536722 0.292075355725 0.25331809592} Mg16 58 0.0 1
12 {} {0.544229457239 0.280005074057 0.429243017609} Mg17 59 0.0 1
12 {} {0.544229457239 0.719994925943 0.429243017609} Mg18 60 0.0 1
12 {} {0.0442294572395 0.780005074057 0.429243017609} Mg19 61 0.0 1
12 {} {0.0442294572395 0.219994925943 0.429243017609} Mg20 62 0.0 1
16 {} {0.393990273763 0.334131278635 0.283012023924} S5 63 0.0 1
16 {} {0.393990273763 0.665868721365 0.283012023924} S6 64 0.0 1
16 {} {0.893990273763 0.834131278635 0.283012023924} S7 65 0.0 1
16 {} {0.893990273763 0.165868721365 0.283012023924} S8 66 0.0 1
16 {} {0.591009636535 0.328941601684 0.267029068577} S9 67 0.0 1
16 {} {0.591009636535 0.671058398316 0.267029068577} S10 68 0.0 1
16 {} {0.0910096365346 0.828941601684 0.267029068577} S11 69 0.0 1
16 {} {0.0910096365346 0.171058398316 0.267029068577} S12 70 0.0 1
16 {} {0.635724439347 0.167789290736 0.455520855063} S13 71 0.0 1
16 {} {0.635724439347 0.832210709264 0.455520855063} S14 72 0.0 1
16 {} {0.135724439347 0.667789290736 0.455520855063} S15 73 0.0 1
16 {} {0.135724439347 0.332210709264 0.455520855063} S16 74 0.0 1
17 {} {0.116029835373 0 0.112070536254} Cl7 75 0.0 1
17 {} {0.616029835373 0.5 0.112070536254} Cl8 76 0.0 1
17 {} {0.735187473324 0 0.361755083543} Cl9 77 0.0 1
17 {} {0.235187473324 0.5 0.361755083543} Cl10 78 0.0 1
17 {} {0.280651645324 0 0.209334702437} Cl11 79 0.0 1
17 {} {0.780651645324 0.5 0.209334702437} Cl12 80 0.0 1
17 {} {0.644197392564 0 0.19883567745} Cl13 81 0.0 1
17 {} {0.144197392564 0.5 0.19883567745} Cl14 82 0.0 1
17 {} {0.648956667984 0.386217208111 0.4084502092} Cl19 83 0.0 1
17 {} {0.648956667984 0.613782791889 0.4084502092} Cl20 84 0.0 1
17 {} {0.148956667984 0.886217208111 0.4084502092} Cl21 85 0.0 1
17 {} {0.148956667984 0.113782791889 0.4084502092} Cl22 86 0.0 1
8 {} {0.452584530987 0.224437704603 0.431671712111} O39 87 0.0 1
8 {} {0.452584530987 0.775562295397 0.431671712111} O40 88 0.0 1
8 {} {0.952584530987 0.724437704603 0.431671712111} O41 89 0.0 1
8 {} {0.952584530987 0.275562295397 0.431671712111} O42 90 0.0 1
8 {} {0.413889484815 0.26987016844 0.239963255935} O47 91 0.0 1
8 {} {0.413889484815 0.73012983156 0.239963255935} O48 92 0.0 1
8 {} {0.913889484815 0.76987016844 0.239963255935} O49 93 0.0 1
8 {} {0.913889484815 0.23012983156 0.239963255935} O50 94 0.0 1
8 {} {0.562066133193 0.271571381635 0.306990380264} O51 95 0.0 1
8 {} {0.562066133193 0.728428618365 0.306990380264} O52 96 0.0 1
8 {} {0.0620661331929 0.771571381635 0.306990380264} O53 97 0.0 1
8 {} {0.0620661331929 0.228428618365 0.306990380264} O54 98 0.0 1
8 {} {0.423675443673 0.309416894178 0.332305413786} O55 99 0.0 1
8 {} {0.423675443673 0.690583105822 0.332305413786} O56 100 0.0 1
8 {} {0.923675443673 0.809416894178 0.332305413786} O57 101 0.0 1
8 {} {0.923675443673 0.190583105822 0.332305413786} O58 102 0.0 1
8 {} {0.567112375122 0.294739403835 0.215336111337} O59 103 0.0 1
8 {} {0.567112375122 0.705260596165 0.215336111337} O60 104 0.0 1
8 {} {0.0671123751223 0.794739403835 0.215336111337} O61 105 0.0 1
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8 {} {0.416069639414 0.41620095952 0.263370469951} O63 107 0.0 1
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8 {} {0.916069639414 0.91620095952 0.263370469951} O65 109 0.0 1
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8 {} {0.569703087456 0.584334374064 0.274622603427} O68 112 0.0 1
8 {} {0.0697030874556 0.915665625936 0.274622603427} O69 113 0.0 1
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8 {} {0.607248715791 0.18656343962 0.400932935535} O83 119 0.0 1
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8 {} {0.3189412117 0.335835733352 0.284380346671} O87 123 0.0 1
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8 {} {0.378063227287 0.5 0.40681653918} O140 176 0.0 1
1 {} {0.41948574149 0 0.138296018053} H37 177 0.0 1
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1 {} {0.372703054051 0.328894924495 0.183496230807} H69 209 0.0 1
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1 {} {0.459280655261 0.383872406246 0.480513077264} H73 213 0.0 1
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1 {} {0.959280655261 0.116127593754 0.480513077264} H76 216 0.0 1
1 {} {0.349916852616 0.349902149789 0.126150402226} H77 217 0.0 1
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1 {} {0.849916852616 0.849902149789 0.126150402226} H79 219 0.0 1
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1 {} {0.535854234784 0.41780798348 0.477977012067} H81 221 0.0 1
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1 {} {0.502145530155 0.0740824413321 0.307663734089} H93 233 0.0 1
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1 {} {0.00214553015508 0.574082441332 0.307663734089} H95 235 0.0 1
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1 {} {0.484120710319 0.0810648565242 0.190270178013} H97 237 0.0 1
1 {} {0.484120710319 0.918935143476 0.190270178013} H98 238 0.0 1
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