#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 {} {0.685413621191 0 0.411580860121} K1 1 1 19 {} {0.314586378809 0 0.588419139879} K2 2 1 19 {} {0.194260269736 0 0.95613743965} K3 3 1 19 {} {0.805739730264 0 0.0438625603497} K4 4 1 19 {} {0.886751274111 0.605936990318 0.845590739973} K5 5 1 19 {} {0.507311735572 0.605936990318 0.154409260027} K6 6 1 19 {} {0.113248725889 0.394063009682 0.154409260027} K7 7 1 19 {} {0.492688264428 0.394063009682 0.845590739973} 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 {} {0.758734384161 0.485346020163 0.24883112052} Mg5 13 1 12 {} {0.755919595676 0.485346020163 0.75116887948} Mg6 14 1 12 {} {0.241265615839 0.514653979837 0.75116887948} Mg7 15 1 12 {} {0.244080404324 0.514653979837 0.24883112052} Mg8 16 1 16 {} {0.770402541048 0.649902988887 0.518251607234} S1 17 1 16 {} {0.579694470065 0.649902988887 0.481748392766} S2 18 1 16 {} {0.229597458952 0.350097011113 0.481748392766} S3 19 1 16 {} {0.420305529935 0.350097011113 0.518251607234} S4 20 1 16 {} {0.733688924665 0.334552737325 0.978861634381} S5 21 1 16 {} {0.93175833801 0.334552737325 0.0211383656186} S6 22 1 16 {} {0.266311075335 0.665447262675 0.0211383656186} S7 23 1 16 {} {0.0682416619903 0.665447262675 0.978861634381} S8 24 1 17 {} {0.2233060268 0 0.288947511377} Cl1 25 1 17 {} {0.7766939732 0 0.711052488623} Cl2 26 1 17 {} {0.139358916071 0 0.648138938134} Cl3 27 1 17 {} {0.860641083929 0 0.351861061866} Cl4 28 1 17 {} {0.790640950655 0.78062823896 0.129836381589} Cl5 29 1 17 {} {0.428730810385 0.78062823896 0.870163618411} Cl6 30 1 17 {} {0.209359049345 0.21937176104 0.870163618411} Cl7 31 1 17 {} {0.571269189615 0.21937176104 0.129836381589} Cl8 32 1 8 {} {0.841703345813 0.451605764977 0.91872337339} O1 33 1 8 {} {0.70669088921 0.451605764977 0.0812766266102} O2 34 1 8 {} {0.158296654187 0.548394235023 0.0812766266102} O3 35 1 8 {} {0.29330911079 0.548394235023 0.91872337339} O4 36 1 8 {} {0.809120599204 0.522314403384 0.420267149609} O5 37 1 8 {} {0.668564997412 0.522314403384 0.579732850391} O6 38 1 8 {} {0.190879400796 0.477685596616 0.579732850391} O7 39 1 8 {} {0.331435002588 0.477685596616 0.420267149609} O8 40 1 8 {} {0.765940041846 0.616022280294 0.656472634883} O9 41 1 8 {} {0.61803767786 0.616022280294 0.343527365117} O10 42 1 8 {} {0.234059958154 0.383977719706 0.343527365117} O11 43 1 8 {} {0.38196232214 0.383977719706 0.656472634883} O12 44 1 8 {} {0.662989717811 0.8163598186 0.467772630644} O13 45 1 8 {} {0.520650463589 0.8163598186 0.532227369356} O14 46 1 8 {} {0.337010282189 0.1836401814 0.532227369356} O15 47 1 8 {} {0.479349536411 0.1836401814 0.467772630644} O16 48 1 8 {} {0.989814039725 0.164622723734 0.993814469146} O17 49 1 8 {} {0.84556323654 0.164622723734 0.00618553085357} O18 50 1 8 {} {0.0101859602747 0.835377276266 0.00618553085357} O19 51 1 8 {} {0.15443676346 0.835377276266 0.993814469146} O20 52 1 8 {} {0.891836481098 0.384911048491 0.161866096222} O21 53 1 8 {} {0.723252470411 0.384911048491 0.838133903778} O22 54 1 8 {} {0.108163518902 0.615088951509 0.838133903778} O23 55 1 8 {} {0.276747529589 0.615088951509 0.161866096222} O24 56 1 8 {} {0.84124707738 0.656927891966 0.528165292677} O25 57 1 8 {} {0.501825030653 0.656927891966 0.471834707323} O26 58 1 8 {} {0.15875292262 0.343072108034 0.471834707323} O27 59 1 8 {} {0.498174969347 0.343072108034 0.528165292677} O28 60 1 8 {} {0.00643508006004 0.330383513332 0.0127110206254} O29 61 1 8 {} {0.663181406608 0.330383513332 0.987288979375} O30 62 1 8 {} {0.99356491994 0.669616486668 0.987288979375} O31 63 1 8 {} {0.336818593392 0.669616486668 0.0127110206254} O32 64 1 8 {} {0.0730760155056 0 0.354255776868} O33 65 1 8 {} {0.926923984494 0 0.645744223132} O34 66 1 8 {} {0.527605934044 0 0.70661061433} O35 67 1 8 {} {0.472394065956 0 0.29338938567} O36 68 1 8 {} {0.0485632992456 0.339918724788 0.649151747307} O37 69 1 8 {} {0.611517975966 0.339918724788 0.350848252693} O38 70 1 8 {} {0.951436700754 0.660081275212 0.350848252693} O39 71 1 8 {} {0.388482024034 0.660081275212 0.649151747307} O40 72 1 8 {} {0.674038229278 0.716452949544 0.181996619949} O41 73 1 8 {} {0.609508821178 0.716452949544 0.818003380051} O42 74 1 8 {} {0.325961770722 0.283547050456 0.818003380051} O43 75 1 8 {} {0.390491178822 0.283547050456 0.181996619949} O44 76 1 8 {} {0.890110678112 0.252828995252 0.679736918964} O45 77 1 8 {} {0.857060326635 0.252828995252 0.320263081036} O46 78 1 8 {} {0.109889321888 0.747171004748 0.320263081036} O47 79 1 8 {} {0.142939673365 0.747171004748 0.679736918964} O48 80 1 8 {} {0.0149329498655 0.370433623656 0.340459354758} O49 81 1 8 {} {0.614633426479 0.370433623656 0.659540645242} O50 82 1 8 {} {0.985067050135 0.629566376344 0.659540645242} O51 83 1 8 {} {0.385366573521 0.629566376344 0.340459354758} O52 84 1 8 {} {0.645422539816 0 0.84190141218} O53 85 1 8 {} {0.354577460184 0 0.15809858782} O54 86 1 1 {} {0.113610964252 0 0.305006326922} H1 87 1 1 {} {0.886389035748 0 0.694993673078} H2 88 1 1 {} {0.0918125916882 0 0.452010195231} H3 89 1 1 {} {0.908187408312 0 0.547989804769} H4 90 1 1 {} {0.574464775834 0 0.751360043619} H5 91 1 1 {} {0.425535224166 0 0.248639956381} H6 92 1 1 {} {0.500561087337 0 0.783681116959} H7 93 1 1 {} {0.499438912663 0 0.216318883041} H8 94 1 1 {} {0.101547258778 0.301921534071 0.72427818703} H9 95 1 1 {} {0.596531207151 0.301921534071 0.27572181297} H10 96 1 1 {} {0.898452741222 0.698078465929 0.27572181297} H11 97 1 1 {} {0.403468792849 0.698078465929 0.72427818703} H12 98 1 1 {} {0.0629602283666 0.248211953459 0.633166285367} H13 99 1 1 {} {0.688827818174 0.248211953459 0.366833714633} H14 100 1 1 {} {0.937039771633 0.751788046541 0.366833714633} H15 101 1 1 {} {0.311172181826 0.751788046541 0.633166285367} H16 102 1 1 {} {0.718599744497 0.716451284117 0.147116276564} H17 103 1 1 {} {0.564948971386 0.716451284117 0.852883723436} H18 104 1 1 {} {0.281400255503 0.283548715883 0.852883723436} H19 105 1 1 {} {0.435051028614 0.283548715883 0.147116276564} H20 106 1 1 {} {0.653609191742 0.772340001525 0.271054337909} H21 107 1 1 {} {0.574050806733 0.772340001525 0.728945662091} H22 108 1 1 {} {0.346390808258 0.227659998475 0.728945662091} H23 109 1 1 {} {0.425949193267 0.227659998475 0.271054337909} H24 110 1 1 {} {0.962300687063 0.1921151605 0.678516549473} H25 111 1 1 {} {0.845584152436 0.1921151605 0.321483450527} H26 112 1 1 {} {0.0376993129366 0.8078848395 0.321483450527} H27 113 1 1 {} {0.154415847564 0.8078848395 0.678516549473} H28 114 1 1 {} {0.894854894173 0.170724357278 0.665099428676} H29 115 1 1 {} {0.934420748548 0.170724357278 0.334900571324} H30 116 1 1 {} {0.105145105827 0.829275642722 0.334900571324} H31 117 1 1 {} {0.0655792514515 0.829275642722 0.665099428676} H32 118 1 1 {} {0.0812154076697 0.250980226123 0.331407794457} H33 119 1 1 {} {0.667804366207 0.250980226123 0.668592205543} H34 120 1 1 {} {0.91878459233 0.749019773877 0.668592205543} H35 121 1 1 {} {0.332195633793 0.749019773877 0.331407794457} H36 122 1 1 {} {0.959768956655 0.39415825044 0.287602906054} H37 123 1 1 {} {0.646072792905 0.39415825044 0.712397093946} H38 124 1 1 {} {0.0402310433454 0.60584174956 0.712397093946} H39 125 1 1 {} {0.353927207095 0.60584174956 0.287602906054} H40 126 1 1 {} {0.689522977568 0 0.805435440825} H41 127 1 1 {} {0.310477022432 0 0.194564559175} H42 128 1 1 {} {0.651804270335 0 0.942433927975} H43 129 1 1 {} {0.348195729665 0 0.0575660720253} 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} {20.1696453062 12.9695121802 9.80254687894 94.1641441585 95.3583612379 38.9605412653} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{20.16945288 0 -0.08810391944} {10.08472644 8.155035147 -0.04405195972} {-0.8727681297 0 9.76361619}} {{0.0495992940381 0 0.000447569027825} {-0.0613118142334 0.122623628467 0} {0.00443367316471 0 0.102461076359}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 25 0 0 0 28 0 0 0 31 0 0 0 44 0 0 0 47 0 0 0 24 1 0 0 29 1 0 0 30 1 0 0 45 1 0 0 46 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 28 4 0 0 32 4 0 0 40 4 0 0 60 4 0 0 68 4 0 0 82 4 0 0 7 5 0 0 29 5 0 0 33 5 0 0 41 5 0 0 61 5 0 0 69 5 0 0 83 5 0 0 30 6 0 0 34 6 0 0 42 6 0 0 62 6 0 0 70 6 0 0 80 6 0 0 31 7 0 0 35 7 0 0 43 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 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 25 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 24 1 {0 0 0} 0 6 29 1 {0 1 0} 0 7 30 1 {0 0 0} 0 8 45 1 {0 1 0} 0 9 46 1 {0 0 0} 0 10 5 2 {0 1 -1} 0 11 2 6 {0 0 1} 0 12 2 24 {0 0 1} 0 13 26 2 {0 0 0} 0 14 29 2 {0 1 0} 0 15 30 2 {0 0 0} 0 16 48 2 {1 0 0} 0 17 51 2 {0 1 0} 0 18 2 60 {0 0 1} 0 19 63 2 {0 1 -1} 0 20 4 3 {0 1 1} 0 21 7 3 {0 0 1} 0 22 25 3 {0 0 1} 0 23 27 3 {0 0 0} 0 24 28 3 {0 1 0} 0 25 31 3 {0 0 0} 0 26 49 3 {0 0 0} 0 27 3 50 {1 -1 0} 0 28 61 3 {0 0 1} 0 29 62 3 {0 1 1} 0 30 4 6 {1 0 1} 0 31 4 28 {0 0 1} 0 32 32 4 {0 0 0} 0 33 40 4 {0 0 0} 0 34 4 60 {1 0 1} 0 35 4 68 {1 0 0} 0 36 82 4 {0 0 0} 0 37 7 5 {0 0 1} 0 38 29 5 {0 0 1} 0 39 33 5 {0 0 0} 0 40 41 5 {0 0 0} 0 41 61 5 {0 0 1} 0 42 69 5 {0 0 0} 0 43 83 5 {0 0 0} 0 44 30 6 {0 0 1} 0 45 34 6 {0 0 0} 0 46 42 6 {0 0 0} 0 47 62 6 {1 0 1} 0 48 70 6 {1 0 0} 0 49 80 6 {0 0 0} 0 50 7 31 {0 0 1} 0 51 35 7 {0 0 0} 0 52 43 7 {0 0 0} 0 53 7 63 {0 0 1} 0 54 71 7 {0 0 0} 0 55 81 7 {0 0 0} 0 56 44 8 {0 1 0} 0 57 45 8 {0 1 0} 0 58 46 8 {0 0 0} 0 59 47 8 {0 0 0} 0 60 66 8 {0 0 0} 0 61 67 8 {0 0 0} 0 62 48 9 {1 0 1} 0 63 49 9 {1 0 0} 0 64 50 9 {0 1 0} 0 65 51 9 {0 1 1} 0 66 56 10 {1 0 0} 0 67 58 10 {0 0 0} 0 68 68 10 {0 0 0} 0 69 70 10 {1 0 0} 0 70 80 10 {0 0 0} 0 71 82 10 {1 0 0} 0 72 57 11 {0 0 0} 0 73 59 11 {0 0 0} 0 74 69 11 {0 0 0} 0 75 71 11 {0 0 0} 0 76 81 11 {0 0 0} 0 77 83 11 {0 0 0} 0 78 33 12 {0 0 0} 0 79 36 12 {0 0 0} 0 80 41 12 {0 0 0} 0 81 52 12 {0 0 0} 0 82 72 12 {0 0 0} 0 83 77 12 {0 0 0} 0 84 32 13 {0 0 0} 0 85 37 13 {0 0 0} 0 86 40 13 {0 0 0} 0 87 53 13 {0 0 0} 0 88 73 13 {0 0 0} 0 89 76 13 {0 0 0} 0 90 35 14 {0 0 0} 0 91 38 14 {0 0 0} 0 92 43 14 {0 0 0} 0 93 54 14 {0 0 0} 0 94 74 14 {0 0 0} 0 95 79 14 {0 0 0} 0 96 34 15 {0 0 0} 0 97 39 15 {0 0 0} 0 98 42 15 {0 0 0} 0 99 55 15 {0 0 0} 0 100 75 15 {0 0 0} 0 101 78 15 {0 0 0} 0 102 36 16 {0 0 0} 0 103 40 16 {0 0 0} 0 104 44 16 {0 0 0} 0 105 56 16 {0 0 0} 0 106 37 17 {0 0 0} 0 107 41 17 {0 0 0} 0 108 45 17 {0 0 0} 0 109 57 17 {0 0 0} 0 110 38 18 {0 0 0} 0 111 42 18 {0 0 0} 0 112 46 18 {0 0 0} 0 113 58 18 {0 0 0} 0 114 39 19 {0 0 0} 0 115 43 19 {0 0 0} 0 116 47 19 {0 0 0} 0 117 59 19 {0 0 0} 0 118 20 33 {0 0 1} 0 119 20 49 {0 0 1} 0 120 53 20 {0 0 0} 0 121 61 20 {0 0 0} 0 122 32 21 {0 0 1} 0 123 48 21 {0 0 1} 0 124 52 21 {0 0 0} 0 125 21 60 {1 0 0} 0 126 35 22 {0 0 1} 0 127 51 22 {0 0 1} 0 128 55 22 {0 0 0} 0 129 63 22 {0 0 0} 0 130 23 34 {0 0 1} 0 131 23 50 {0 0 1} 0 132 54 23 {0 0 0} 0 133 62 23 {1 0 0} 0 134 86 64 {0 0 0} 0 135 88 64 {0 0 0} 0 136 87 65 {0 0 0} 0 137 89 65 {0 0 0} 0 138 90 66 {0 0 0} 0 139 92 66 {0 0 0} 0 140 91 67 {0 0 0} 0 141 93 67 {0 0 0} 0 142 94 68 {0 0 0} 0 143 98 68 {0 0 0} 0 144 95 69 {0 0 0} 0 145 99 69 {0 0 0} 0 146 96 70 {0 0 0} 0 147 100 70 {0 0 0} 0 148 97 71 {0 0 0} 0 149 101 71 {0 0 0} 0 150 102 72 {0 0 0} 0 151 106 72 {0 0 0} 0 152 103 73 {0 0 0} 0 153 107 73 {0 0 0} 0 154 104 74 {0 0 0} 0 155 108 74 {0 0 0} 0 156 105 75 {0 0 0} 0 157 109 75 {0 0 0} 0 158 110 76 {0 0 0} 0 159 114 76 {0 0 0} 0 160 111 77 {0 0 0} 0 161 115 77 {0 0 0} 0 162 112 78 {0 0 0} 0 163 116 78 {0 0 0} 0 164 113 79 {0 0 0} 0 165 117 79 {0 0 0} 0 166 118 80 {0 0 0} 0 167 122 80 {1 0 0} 0 168 119 81 {0 0 0} 0 169 123 81 {0 0 0} 0 170 120 82 {0 0 0} 0 171 82 124 {1 0 0} 0 172 121 83 {0 0 0} 0 173 125 83 {0 0 0} 0 174 126 84 {0 0 0} 0 175 128 84 {0 0 0} 0 176 127 85 {0 0 0} 0 177 129 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