#MD System 2.0 @Title Kainite_XRD_1.cif_P1 (1 0 0) 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 {} {0.870975688597 0.5 0.129001656103} K1 1 0.0 -1 19 {} {0.489779098557 0.5 0.223705128997} K2 2 0.0 -1 19 {} {0.582096995715 0.807465176288 0.220096565218} K3 3 0.0 -1 19 {} {0.582096995715 0.192534823712 0.220096565218} K4 4 0.0 -1 12 {} {0.937499999999 0.75 0.174910564859} Mg1 5 0.0 -1 12 {} {0.937499999999 0.25 0.174910564859} Mg2 6 0.0 -1 12 {} {0.128950021533 0.750200563722 0.38034047886} Mg3 7 0.0 -1 12 {} {0.128950021533 0.249799436278 0.38034047886} Mg4 8 0.0 -1 16 {} {0.881030879276 0.828855138263 0.302153443982} S1 9 0.0 -1 16 {} {0.881030879276 0.171144861737 0.302153443982} S2 10 0.0 -1 16 {} {0.387150984789 0.671077063166 0.300977558362} S3 11 0.0 -1 16 {} {0.387150984789 0.328922936834 0.300977558362} S4 12 0.0 -1 17 {} {0.153838283047 0.5 0.209432472859} Cl1 13 0.0 -1 17 {} {0.800552108073 0.5 0.264166111298} Cl2 14 0.0 -1 17 {} {0.287615733265 0.888710208363 0.230489531925} Cl3 15 0.0 -1 17 {} {0.287615733265 0.111289791637 0.230489531925} Cl4 16 0.0 -1 8 {} {0.471778212235 0.740357169042 0.323825104806} O1 17 0.0 -1 8 {} {0.471778212235 0.259642830958 0.323825104806} O2 18 0.0 -1 8 {} {0.968250602512 0.759698547683 0.322824299156} O3 19 0.0 -1 8 {} {0.968250602512 0.240301452317 0.322824299156} O4 20 0.0 -1 8 {} {0.735022436504 0.817473705306 0.320790531098} O5 21 0.0 -1 8 {} {0.735022436504 0.182526294694 0.320790531098} O6 22 0.0 -1 8 {} {0.937110845841 0.910532353906 0.323118642751} O7 23 0.0 -1 8 {} {0.937110845841 0.089467646094 0.323118642751} O8 24 0.0 -1 8 {} {0.440670539232 0.590125885395 0.324774952005} O9 25 0.0 -1 8 {} {0.440670539232 0.409874114605 0.324774952005} O10 26 0.0 -1 8 {} {0.238246633313 0.683611642019 0.317754115083} O11 27 0.0 -1 8 {} {0.238246633313 0.316388357981 0.317754115083} O12 28 0.0 -1 8 {} {0.887902928864 0.833272601808 0.239804787546} O13 29 0.0 -1 8 {} {0.887902928864 0.166727398192 0.239804787546} O14 30 0.0 -1 8 {} {0.402036482116 0.667740108407 0.239654176206} O15 31 0.0 -1 8 {} {0.402036482116 0.332259891593 0.239654176206} O16 32 0.0 -1 8 {} {0.181232876489 0.5 0.343805819032} O17 33 0.0 -1 8 {} {0.783005952658 0.671202390551 0.205032064083} O18 34 0.0 -1 8 {} {0.783005952658 0.328797609449 0.205032064083} O19 35 0.0 -1 8 {} {0.204907565187 0.86382930478 0.353017686905} O20 36 0.0 -1 8 {} {0.204907565187 0.13617069522 0.353017686905} O21 37 0.0 -1 8 {} {0.71129860233 0.637808181322 0.358384924657} O22 38 0.0 -1 8 {} {0.71129860233 0.362191818678 0.358384924657} O23 39 0.0 -1 8 {} {0.0854805371317 0.686458909232 0.218831750107} O24 40 0.0 -1 8 {} {0.0854805371317 0.313541090768 0.218831750107} O25 41 0.0 -1 8 {} {0.301354508228 0.5 0.0980543999868} O26 42 0.0 -1 1 {} {0.172869881583 0.5 0.302834778941} H1 43 0.0 -1 1 {} {0.0866506561529 0.5 0.35883527372} H2 44 0.0 -1 1 {} {0.714137458325 0.652908632703 0.176204890639} H4 45 0.0 -1 1 {} {0.714137458325 0.347091367297 0.176204890639} H5 46 0.0 -1 1 {} {0.800203200854 0.620872400554 0.227991629334} H6 47 0.0 -1 1 {} {0.800203200854 0.379127599446 0.227991629334} H7 48 0.0 -1 1 {} {0.258454561618 0.861709212963 0.317351107127} H8 49 0.0 -1 1 {} {0.258454561618 0.138290787037 0.317351107127} H9 50 0.0 -1 1 {} {0.116906654539 0.891175806969 0.34240105554} H10 51 0.0 -1 1 {} {0.116906654539 0.108824193031 0.34240105554} H11 52 0.0 -1 1 {} {0.793067401393 0.636171395842 0.333733610502} H12 53 0.0 -1 1 {} {0.793067401393 0.363828604158 0.333733610502} H13 54 0.0 -1 1 {} {0.6375839161 0.605716947327 0.339892319768} H14 55 0.0 -1 1 {} {0.6375839161 0.394283052673 0.339892319768} H15 56 0.0 -1 1 {} {0.0951679984734 0.625306055942 0.215260823255} H16 57 0.0 -1 1 {} {0.0951679984734 0.374693944058 0.215260823255} H17 58 0.0 -1 1 {} {0.125139532148 0.69906724805 0.255759667357} H18 59 0.0 -1 1 {} {0.125139532148 0.30093275195 0.255759667357} H19 60 0.0 -1 1 {} {0.259443423736 0.5 0.136279852349} H20 61 0.0 -1 1 {} {0.403156104281 0.5 0.10100824568} H21 62 0.0 -1 19 {} {0.00402431140247 0 0.220819473611} K5 63 0.0 -1 19 {} {0.385220901442 0 0.126116000725} K6 64 0.0 -1 19 {} {0.292903004284 0.307465176288 0.129724564504} K7 65 0.0 -1 19 {} {0.292903004284 0.692534823712 0.129724564504} K8 66 0.0 -1 12 {} {0.874999999999 0 0.381699790798} Mg5 67 0.0 -1 12 {} {0.374999999999 0.5 0.381699790798} Mg6 68 0.0 -1 12 {} {0.621049978466 0.750200563722 0.383059102736} Mg7 69 0.0 -1 12 {} {0.621049978466 0.249799436278 0.383059102736} Mg8 70 0.0 -1 16 {} {0.993969120723 0.328855138263 0.0476676857408} S5 71 0.0 -1 16 {} {0.993969120723 0.671144861737 0.0476676857408} S6 72 0.0 -1 16 {} {0.48784901521 0.171077063166 0.0488435713562} S9 73 0.0 -1 16 {} {0.48784901521 0.828922936834 0.0488435713562} S10 74 0.0 -1 17 {} {0.721161716952 0 0.140388656855} Cl5 75 0.0 -1 17 {} {0.0744478919259 0 0.0856550184246} Cl6 76 0.0 -1 17 {} {0.587384266734 0.388710208363 0.119331597794} Cl7 77 0.0 -1 17 {} {0.587384266734 0.611289791637 0.119331597794} Cl8 78 0.0 -1 8 {} {0.403221787764 0.240357169042 0.0259960249159} O27 79 0.0 -1 8 {} {0.403221787764 0.759642830958 0.0259960249159} O28 80 0.0 -1 8 {} {0.906749397487 0.259698547683 0.0269968305585} O31 81 0.0 -1 8 {} {0.906749397487 0.740301452317 0.0269968305585} O32 82 0.0 -1 8 {} {0.139977563495 0.317473705306 0.0290305986201} O35 83 0.0 -1 8 {} {0.139977563495 0.682526294694 0.0290305986201} O36 84 0.0 -1 8 {} {0.937889154157 0.410532353906 0.0267024869632} O39 85 0.0 -1 8 {} {0.937889154157 0.589467646094 0.0267024869632} O40 86 0.0 -1 8 {} {0.434329460767 0.090125885395 0.0250461777096} O43 87 0.0 -1 8 {} {0.434329460767 0.909874114605 0.0250461777096} O44 88 0.0 -1 8 {} {0.636753366685 0.183611642019 0.0320670146315} O47 89 0.0 -1 8 {} {0.636753366685 0.816388357981 0.0320670146315} O48 90 0.0 -1 8 {} {0.987097071135 0.333272601808 0.110016342173} O51 91 0.0 -1 8 {} {0.987097071135 0.666727398192 0.110016342173} O52 92 0.0 -1 8 {} {0.472963517883 0.167740108407 0.110166953516} O53 93 0.0 -1 8 {} {0.472963517883 0.832259891593 0.110166953516} O54 94 0.0 -1 8 {} {0.56876712351 0.5 0.419593762568} O55 95 0.0 -1 8 {} {0.67791487693 0 0.351958781624} O56 96 0.0 -1 8 {} {0.0720851230694 0 0.411440799981} O57 97 0.0 -1 8 {} {0.0919940473409 0.171202390551 0.144789065635} O58 98 0.0 -1 8 {} {0.0919940473409 0.828797609449 0.144789065635} O59 99 0.0 -1 8 {} {0.545092434812 0.86382930478 0.410381894696} O60 100 0.0 -1 8 {} {0.545092434812 0.13617069522 0.410381894696} O61 101 0.0 -1 8 {} {0.0387013976685 0.637808181322 0.405014656944} O62 102 0.0 -1 8 {} {0.0387013976685 0.362191818678 0.405014656944} O63 103 0.0 -1 8 {} {0.789519462868 0.186458909232 0.130989379608} O64 104 0.0 -1 8 {} {0.789519462868 0.813541090768 0.130989379608} O65 105 0.0 -1 8 {} {0.573645491771 0 0.251766729728} O66 106 0.0 -1 1 {} {0.577130118415 0.5 0.460564802664} H23 107 0.0 -1 1 {} {0.663349343846 0.5 0.404564307884} H24 108 0.0 -1 1 {} {0.647903148031 0 0.312080382807} H25 109 0.0 -1 1 {} {0.102096851968 0 0.451319198794} H26 110 0.0 -1 1 {} {0.591208634998 0 0.373435445737} H27 111 0.0 -1 1 {} {0.158791365001 0 0.389964135859} H28 112 0.0 -1 1 {} {0.160862541673 0.152908632703 0.173616239079} H29 113 0.0 -1 1 {} {0.160862541673 0.847091367297 0.173616239079} H30 114 0.0 -1 1 {} {0.0747967991454 0.120872400554 0.121829500381} H31 115 0.0 -1 1 {} {0.0747967991454 0.879127599446 0.121829500381} H32 116 0.0 -1 1 {} {0.49154543838 0.861709212963 0.446048474473} H35 117 0.0 -1 1 {} {0.49154543838 0.138290787037 0.446048474473} H36 118 0.0 -1 1 {} {0.63309334546 0.891175806969 0.420998526064} H37 119 0.0 -1 1 {} {0.63309334546 0.108824193031 0.420998526064} H38 120 0.0 -1 1 {} {0.956932598605 0.636171395842 0.429665971102} H41 121 0.0 -1 1 {} {0.956932598605 0.363828604158 0.429665971102} H42 122 0.0 -1 1 {} {0.112416083899 0.605716947327 0.423507261837} H45 123 0.0 -1 1 {} {0.112416083899 0.394283052673 0.423507261837} H46 124 0.0 -1 1 {} {0.779832001526 0.125306055942 0.13456030646} H47 125 0.0 -1 1 {} {0.779832001526 0.874693944058 0.13456030646} H48 126 0.0 -1 1 {} {0.749860467852 0.19906724805 0.0940614623579} H49 127 0.0 -1 1 {} {0.749860467852 0.80093275195 0.0940614623579} H50 128 0.0 -1 1 {} {0.615556576262 0 0.213541277365} H51 129 0.0 -1 1 {} {0.471843895718 0 0.248812884043} H52 130 0.0 -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} {9.60183 16.0556 23.9 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{9.60183 0 0} {0 16.0556 0} {0 0 23.9}} {{0.10414681368 0 0} {0 0.062283564613 0} {0 0 0.0418410041841}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 84 0 0 0 85 0 0 0 90 0 0 0 76 0 0 0 77 0 0 0 1 0 0 0 91 0 0 0 13 0 0 0 31 1 0 0 64 1 0 0 12 1 0 0 76 1 0 0 77 1 0 0 30 1 0 0 65 1 0 0 24 1 0 0 25 1 0 0 13 1 0 0 4 2 0 0 28 2 0 0 33 2 0 0 104 2 0 0 14 2 0 0 30 2 0 0 65 2 0 0 93 2 0 0 63 2 0 0 20 2 0 0 16 2 0 0 5 3 0 0 29 3 0 0 34 3 0 0 103 3 0 0 15 3 0 0 31 3 0 0 63 3 0 0 64 3 0 0 92 3 0 0 21 3 0 0 17 3 0 0 28 4 0 0 33 4 0 0 91 4 0 0 104 4 0 0 39 4 0 0 65 4 0 0 98 4 0 0 29 5 0 0 34 5 0 0 90 5 0 0 103 5 0 0 40 5 0 0 64 5 0 0 97 5 0 0 101 6 0 0 26 6 0 0 35 6 0 0 18 6 0 0 27 7 0 0 36 7 0 0 19 7 0 0 102 7 0 0 28 8 0 0 18 8 0 0 20 8 0 0 22 8 0 0 29 9 0 0 19 9 0 0 21 9 0 0 23 9 0 0 30 10 0 0 24 10 0 0 16 10 0 0 26 10 0 0 31 11 0 0 17 11 0 0 27 11 0 0 25 11 0 0 62 14 0 0 63 14 0 0 62 15 0 0 63 15 0 0 68 16 0 0 69 17 0 0 68 20 0 0 69 21 0 0 62 22 0 0 66 22 0 0 62 23 0 0 66 23 0 0 67 24 0 0 67 25 0 0 62 28 0 0 62 29 0 0 65 30 0 0 64 31 0 0 42 32 0 0 43 32 0 0 67 32 0 0 44 33 0 0 46 33 0 0 45 34 0 0 47 34 0 0 48 35 0 0 50 35 0 0 49 36 0 0 51 36 0 0 52 37 0 0 54 37 0 0 68 37 0 0 69 38 0 0 53 38 0 0 55 38 0 0 56 39 0 0 65 39 0 0 58 39 0 0 64 40 0 0 57 40 0 0 59 40 0 0 60 41 0 0 61 41 0 0 63 62 0 0 75 62 0 0 87 63 0 0 86 63 0 0 93 63 0 0 75 63 0 0 92 63 0 0 74 63 0 0 78 64 0 0 82 64 0 0 92 64 0 0 97 64 0 0 90 64 0 0 76 64 0 0 79 65 0 0 83 65 0 0 77 65 0 0 93 65 0 0 98 65 0 0 91 65 0 0 95 66 0 0 96 66 0 0 94 67 0 0 99 68 0 0 100 69 0 0 80 70 0 2 82 70 0 0 84 70 0 0 90 70 0 0 85 71 0 0 81 71 0 2 83 71 0 0 91 71 0 0 78 72 0 0 86 72 0 0 88 72 0 2 92 72 0 0 79 73 0 0 87 73 0 0 89 73 0 2 93 73 0 0 107 94 0 0 106 94 0 0 108 95 0 0 110 95 0 0 111 96 0 0 109 96 0 0 112 97 0 0 114 97 0 0 113 98 0 0 115 98 0 0 118 99 0 0 116 99 0 0 119 100 0 0 117 100 0 0 122 101 0 0 120 101 0 0 123 102 0 0 121 102 0 0 124 103 0 0 126 103 0 0 125 104 0 0 127 104 0 0 128 105 0 0 129 105 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 84 0 {0 0 0} 0 1 85 0 {0 0 0} 0 2 90 0 {0 0 0} 0 3 76 0 {0 0 0} 0 4 77 0 {0 0 0} 0 5 1 0 {0 0 0} 0 6 91 0 {0 0 0} 0 7 13 0 {0 0 0} 0 8 31 1 {0 0 0} 0 9 64 1 {0 0 0} 0 10 12 1 {0 0 0} 0 11 76 1 {0 0 0} 0 12 77 1 {0 0 0} 0 13 30 1 {0 0 0} 0 14 65 1 {0 0 0} 0 15 24 1 {0 0 0} 0 16 25 1 {0 0 0} 0 17 13 1 {0 0 0} 0 18 4 2 {0 0 0} 0 19 28 2 {0 0 0} 0 20 33 2 {0 0 0} 0 21 104 2 {0 0 0} 0 22 14 2 {0 0 0} 0 23 30 2 {0 0 0} 0 24 65 2 {0 0 0} 0 25 93 2 {0 0 0} 0 26 63 2 {0 -1 0} 0 27 20 2 {0 0 0} 0 28 16 2 {0 0 0} 0 29 5 3 {0 0 0} 0 30 29 3 {0 0 0} 0 31 34 3 {0 0 0} 0 32 103 3 {0 0 0} 0 33 15 3 {0 0 0} 0 34 31 3 {0 0 0} 0 35 63 3 {0 0 0} 0 36 64 3 {0 0 0} 0 37 92 3 {0 0 0} 0 38 21 3 {0 0 0} 0 39 17 3 {0 0 0} 0 40 28 4 {0 0 0} 0 41 33 4 {0 0 0} 0 42 91 4 {0 0 0} 0 43 104 4 {0 0 0} 0 44 39 4 {-1 0 0} 0 45 65 4 {-1 0 0} 0 46 98 4 {-1 0 0} 0 47 29 5 {0 0 0} 0 48 34 5 {0 0 0} 0 49 90 5 {0 0 0} 0 50 103 5 {0 0 0} 0 51 40 5 {-1 0 0} 0 52 64 5 {-1 0 0} 0 53 97 5 {-1 0 0} 0 54 101 6 {0 0 0} 0 55 26 6 {0 0 0} 0 56 35 6 {0 0 0} 0 57 18 6 {1 0 0} 0 58 27 7 {0 0 0} 0 59 36 7 {0 0 0} 0 60 19 7 {1 0 0} 0 61 102 7 {0 0 0} 0 62 28 8 {0 0 0} 0 63 18 8 {0 0 0} 0 64 20 8 {0 0 0} 0 65 22 8 {0 0 0} 0 66 29 9 {0 0 0} 0 67 19 9 {0 0 0} 0 68 21 9 {0 0 0} 0 69 23 9 {0 0 0} 0 70 30 10 {0 0 0} 0 71 24 10 {0 0 0} 0 72 16 10 {0 0 0} 0 73 26 10 {0 0 0} 0 74 31 11 {0 0 0} 0 75 17 11 {0 0 0} 0 76 27 11 {0 0 0} 0 77 25 11 {0 0 0} 0 78 62 14 {0 -1 0} 0 79 63 14 {0 -1 0} 0 80 62 15 {0 0 0} 0 81 63 15 {0 0 0} 0 82 68 16 {0 0 0} 0 83 69 17 {0 0 0} 0 84 68 20 {0 0 0} 0 85 69 21 {0 0 0} 0 86 62 22 {-1 -1 0} 0 87 66 22 {0 -1 0} 0 88 62 23 {-1 0 0} 0 89 66 23 {0 0 0} 0 90 67 24 {0 0 0} 0 91 67 25 {0 0 0} 0 92 62 28 {-1 -1 0} 0 93 62 29 {-1 0 0} 0 94 65 30 {0 0 0} 0 95 64 31 {0 0 0} 0 96 42 32 {0 0 0} 0 97 43 32 {0 0 0} 0 98 67 32 {0 0 0} 0 99 44 33 {0 0 0} 0 100 46 33 {0 0 0} 0 101 45 34 {0 0 0} 0 102 47 34 {0 0 0} 0 103 48 35 {0 0 0} 0 104 50 35 {0 0 0} 0 105 49 36 {0 0 0} 0 106 51 36 {0 0 0} 0 107 52 37 {0 0 0} 0 108 54 37 {0 0 0} 0 109 68 37 {0 0 0} 0 110 69 38 {0 0 0} 0 111 53 38 {0 0 0} 0 112 55 38 {0 0 0} 0 113 56 39 {0 0 0} 0 114 65 39 {0 0 0} 0 115 58 39 {0 0 0} 0 116 64 40 {0 0 0} 0 117 57 40 {0 0 0} 0 118 59 40 {0 0 0} 0 119 60 41 {0 0 0} 0 120 61 41 {0 0 0} 0 121 63 62 {0 0 0} 0 122 75 62 {0 0 0} 0 123 87 63 {0 1 0} 0 124 86 63 {0 0 0} 0 125 93 63 {0 1 0} 0 126 75 63 {0 0 0} 0 127 92 63 {0 0 0} 0 128 74 63 {0 0 0} 0 129 78 64 {0 0 0} 0 130 82 64 {0 0 0} 0 131 92 64 {0 0 0} 0 132 97 64 {0 0 0} 0 133 90 64 {1 0 0} 0 134 76 64 {0 0 0} 0 135 79 65 {0 0 0} 0 136 83 65 {0 0 0} 0 137 77 65 {0 0 0} 0 138 93 65 {0 0 0} 0 139 98 65 {0 0 0} 0 140 91 65 {1 0 0} 0 141 95 66 {0 0 0} 0 142 96 66 {-1 0 0} 0 143 94 67 {0 0 0} 0 144 99 68 {0 0 0} 0 145 100 69 {0 0 0} 0 146 80 70 {0 0 0} 0 147 82 70 {-1 0 0} 0 148 84 70 {0 0 0} 0 149 90 70 {0 0 0} 0 150 85 71 {0 0 0} 0 151 81 71 {0 0 0} 0 152 83 71 {-1 0 0} 0 153 91 71 {0 0 0} 0 154 78 72 {0 0 0} 0 155 86 72 {0 0 0} 0 156 88 72 {0 0 0} 0 157 92 72 {0 0 0} 0 158 79 73 {0 0 0} 0 159 87 73 {0 0 0} 0 160 89 73 {0 0 0} 0 161 93 73 {0 0 0} 0 162 107 94 {0 0 0} 0 163 106 94 {0 0 0} 0 164 108 95 {0 0 0} 0 165 110 95 {0 0 0} 0 166 111 96 {0 0 0} 0 167 109 96 {0 0 0} 0 168 112 97 {0 0 0} 0 169 114 97 {0 0 0} 0 170 113 98 {0 0 0} 0 171 115 98 {0 0 0} 0 172 118 99 {0 0 0} 0 173 116 99 {0 0 0} 0 174 119 100 {0 0 0} 0 175 117 100 {0 0 0} 0 176 122 101 {0 0 0} 0 177 120 101 {1 0 0} 0 178 123 102 {0 0 0} 0 179 121 102 {1 0 0} 0 180 124 103 {0 0 0} 0 181 126 103 {0 0 0} 0 182 125 104 {0 0 0} 0 183 127 104 {0 0 0} 0 184 128 105 {0 0 0} 0 185 129 105 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine 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