#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 0.0753255832345} K1 1 0.0 -1 19 {} {0.489779098557 0.5 0.165862103321} K2 2 0.0 -1 19 {} {0.582096995715 0.807465176288 0.162412316348} K3 3 0.0 -1 19 {} {0.582096995715 0.192534823712 0.162412316348} K4 4 0.0 -1 12 {} {0.937499999999 0.75 0.119214500005} Mg1 5 0.0 -1 12 {} {0.937499999999 0.25 0.119214500005} Mg2 6 0.0 -1 12 {} {0.128950021533 0.750200563722 0.31560549779} Mg3 7 0.0 -1 12 {} {0.128950021533 0.249799436278 0.31560549779} Mg4 8 0.0 -1 16 {} {0.881030879276 0.828855138263 0.240858692446} S1 9 0.0 -1 16 {} {0.881030879276 0.171144861737 0.240858692446} S2 10 0.0 -1 16 {} {0.387150984789 0.671077063166 0.239734545794} S3 11 0.0 -1 16 {} {0.387150984789 0.328922936834 0.239734545794} S4 12 0.0 -1 17 {} {0.153838283047 0.5 0.152217444053} Cl1 13 0.0 -1 17 {} {0.800552108073 0.5 0.204542802401} Cl2 14 0.0 -1 17 {} {0.287615733265 0.888710208363 0.17234799252} Cl3 15 0.0 -1 17 {} {0.287615733265 0.111289791637 0.17234799252} Cl4 16 0.0 -1 8 {} {0.471778212235 0.740357169042 0.261576800195} O1 17 0.0 -1 8 {} {0.471778212235 0.259642830958 0.261576800195} O2 18 0.0 -1 8 {} {0.968250602512 0.759698547683 0.260620029993} O3 19 0.0 -1 8 {} {0.968250602512 0.240301452317 0.260620029993} O4 20 0.0 -1 8 {} {0.735022436504 0.817473705306 0.25867574773} O5 21 0.0 -1 8 {} {0.735022436504 0.182526294694 0.25867574773} O6 22 0.0 -1 8 {} {0.937110845841 0.910532353906 0.26090142247} O7 23 0.0 -1 8 {} {0.937110845841 0.089467646094 0.26090142247} O8 24 0.0 -1 8 {} {0.440670539232 0.590125885395 0.262484854117} O9 25 0.0 -1 8 {} {0.440670539232 0.409874114605 0.262484854117} O10 26 0.0 -1 8 {} {0.238246633313 0.683611642019 0.255772934019} O11 27 0.0 -1 8 {} {0.238246633313 0.316388357981 0.255772934019} O12 28 0.0 -1 8 {} {0.887902928864 0.833272601808 0.181253376894} O13 29 0.0 -1 8 {} {0.887902928864 0.166727398192 0.181253376894} O14 30 0.0 -1 8 {} {0.402036482116 0.667740108407 0.181109392453} O15 31 0.0 -1 8 {} {0.402036482116 0.332259891593 0.181109392453} O16 32 0.0 -1 8 {} {0.181232876489 0.5 0.280678362995} O17 33 0.0 -1 8 {} {0.783005952658 0.671202390551 0.148010653264} O18 34 0.0 -1 8 {} {0.783005952658 0.328797609449 0.148010653264} O19 35 0.0 -1 8 {} {0.204907565187 0.86382930478 0.289484908681} O20 36 0.0 -1 8 {} {0.204907565187 0.13617069522 0.289484908681} O21 37 0.0 -1 8 {} {0.71129860233 0.637808181322 0.294615987972} O22 38 0.0 -1 8 {} {0.71129860233 0.362191818678 0.294615987972} O23 39 0.0 -1 8 {} {0.0854805371317 0.686458909232 0.161203153102} O24 40 0.0 -1 8 {} {0.0854805371317 0.313541090768 0.161203153102} O25 41 0.0 -1 1 {} {0.172869881583 0.5 0.241510048668} H1 42 0.0 -1 1 {} {0.0866506561529 0.5 0.295046521676} H2 43 0.0 -1 1 {} {0.714137458325 0.652908632703 0.120451875451} H3 44 0.0 -1 1 {} {0.714137458325 0.347091367297 0.120451875451} H4 45 0.0 -1 1 {} {0.800203200854 0.620872400554 0.169959997643} H5 46 0.0 -1 1 {} {0.800203200854 0.379127599446 0.169959997643} H6 47 0.0 -1 1 {} {0.258454561618 0.861709212963 0.255387658414} H7 48 0.0 -1 1 {} {0.258454561618 0.138290787037 0.255387658414} H8 49 0.0 -1 1 {} {0.116906654539 0.891175806969 0.279335409096} H9 50 0.0 -1 1 {} {0.116906654539 0.108824193031 0.279335409096} H10 51 0.0 -1 1 {} {0.793067401393 0.636171395842 0.27104933164} H11 52 0.0 -1 1 {} {0.793067401393 0.363828604158 0.27104933164} H12 53 0.0 -1 1 {} {0.6375839161 0.605716947327 0.276937057698} H13 54 0.0 -1 1 {} {0.6375839161 0.394283052673 0.276937057698} H14 55 0.0 -1 1 {} {0.0951679984734 0.625306055942 0.157789347032} H15 56 0.0 -1 1 {} {0.0951679984734 0.374693944058 0.157789347032} H16 57 0.0 -1 1 {} {0.125139532148 0.69906724805 0.196506241993} H17 58 0.0 -1 1 {} {0.125139532148 0.30093275195 0.196506241993} H18 59 0.0 -1 19 {} {0.00402431140247 0 0.163103416773} K5 60 0.0 -1 19 {} {0.385220901442 0 0.0725668966931} K7 61 0.0 -1 19 {} {0.292903004284 0.307465176288 0.0760166836662} K9 62 0.0 -1 19 {} {0.292903004284 0.692534823712 0.0760166836662} K10 63 0.0 -1 12 {} {0.874999999999 0 0.316905000003} Mg5 64 0.0 -1 12 {} {0.374999999999 0.5 0.316905000003} Mg6 65 0.0 -1 12 {} {0.621049978466 0.750200563722 0.318204502216} Mg7 66 0.0 -1 12 {} {0.621049978466 0.249799436278 0.318204502216} Mg8 67 0.0 -1 16 {} {0.868969120723 0.828855138263 0.392951307568} S5 68 0.0 -1 16 {} {0.868969120723 0.171144861737 0.392951307568} S6 69 0.0 -1 16 {} {0.36284901521 0.671077063166 0.394075454216} S7 70 0.0 -1 16 {} {0.36284901521 0.328922936834 0.394075454216} S8 71 0.0 -1 17 {} {0.721161716952 0 0.0862115559538} Cl5 72 0.0 -1 17 {} {0.0744478919259 0 0.0338861976139} Cl6 73 0.0 -1 17 {} {0.587384266734 0.388710208363 0.0660810074907} Cl8 74 0.0 -1 17 {} {0.587384266734 0.611289791637 0.0660810074907} Cl9 75 0.0 -1 8 {} {0.278221787764 0.740357169042 0.372233199819} O27 76 0.0 -1 8 {} {0.278221787764 0.259642830958 0.372233199819} O28 77 0.0 -1 8 {} {0.781749397487 0.759698547683 0.373189970013} O29 78 0.0 -1 8 {} {0.781749397487 0.240301452317 0.373189970013} O30 79 0.0 -1 8 {} {0.0149775634945 0.817473705306 0.37513425228} O31 80 0.0 -1 8 {} {0.0149775634945 0.182526294694 0.37513425228} O32 81 0.0 -1 8 {} {0.812889154157 0.910532353906 0.372908577536} O33 82 0.0 -1 8 {} {0.812889154157 0.089467646094 0.372908577536} O34 83 0.0 -1 8 {} {0.309329460767 0.590125885395 0.37132514589} O35 84 0.0 -1 8 {} {0.309329460767 0.409874114605 0.37132514589} O36 85 0.0 -1 8 {} {0.511753366685 0.683611642019 0.378037065995} O37 86 0.0 -1 8 {} {0.511753366685 0.316388357981 0.378037065995} O38 87 0.0 -1 8 {} {0.862097071135 0.833272601808 0.45255662312} O41 88 0.0 -1 8 {} {0.862097071135 0.166727398192 0.45255662312} O42 89 0.0 -1 8 {} {0.347963517883 0.667740108407 0.452700607561} O45 90 0.0 -1 8 {} {0.347963517883 0.332259891593 0.452700607561} O46 91 0.0 -1 8 {} {0.56876712351 0.5 0.353131637015} O47 92 0.0 -1 8 {} {0.67791487693 0 0.288472595232} O48 93 0.0 -1 8 {} {0.0720851230694 0 0.345337404782} O49 94 0.0 -1 8 {} {0.0919940473409 0.171202390551 0.0904183467472} O50 95 0.0 -1 8 {} {0.0919940473409 0.828797609449 0.0904183467472} O51 96 0.0 -1 8 {} {0.545092434812 0.86382930478 0.344325091329} O52 97 0.0 -1 8 {} {0.545092434812 0.13617069522 0.344325091329} O53 98 0.0 -1 8 {} {0.0387013976685 0.637808181322 0.339194012038} O54 99 0.0 -1 8 {} {0.0387013976685 0.362191818678 0.339194012038} O55 100 0.0 -1 8 {} {0.789519462868 0.186458909232 0.0772258469049} O56 101 0.0 -1 8 {} {0.789519462868 0.813541090768 0.0772258469049} O57 102 0.0 -1 8 {} {0.573645491771 0 0.19268899362} O60 103 0.0 -1 8 {} {0.176354508228 0 0.441121006391} O61 104 0.0 -1 1 {} {0.577130118415 0.5 0.392299951346} H21 105 0.0 -1 1 {} {0.663349343846 0.5 0.338763478338} H22 106 0.0 -1 1 {} {0.647903148031 0 0.250348845963} H23 107 0.0 -1 1 {} {0.102096851968 0 0.383461154047} H24 108 0.0 -1 1 {} {0.591208634998 0 0.309004286125} H25 109 0.0 -1 1 {} {0.158791365001 0 0.324805713881} H26 110 0.0 -1 1 {} {0.160862541673 0.152908632703 0.11797712456} H27 111 0.0 -1 1 {} {0.160862541673 0.847091367297 0.11797712456} H28 112 0.0 -1 1 {} {0.0747967991454 0.120872400554 0.0684690023638} H29 113 0.0 -1 1 {} {0.0747967991454 0.879127599446 0.0684690023638} H30 114 0.0 -1 1 {} {0.49154543838 0.861709212963 0.378422341596} H33 115 0.0 -1 1 {} {0.49154543838 0.138290787037 0.378422341596} H34 116 0.0 -1 1 {} {0.63309334546 0.891175806969 0.354474590918} H35 117 0.0 -1 1 {} {0.63309334546 0.108824193031 0.354474590918} H36 118 0.0 -1 1 {} {0.956932598605 0.636171395842 0.362760668374} H37 119 0.0 -1 1 {} {0.956932598605 0.363828604158 0.362760668374} H38 120 0.0 -1 1 {} {0.112416083899 0.605716947327 0.356872942316} H39 121 0.0 -1 1 {} {0.112416083899 0.394283052673 0.356872942316} H40 122 0.0 -1 1 {} {0.779832001526 0.125306055942 0.0806396529753} H41 123 0.0 -1 1 {} {0.779832001526 0.874693944058 0.0806396529753} H42 124 0.0 -1 1 {} {0.749860467852 0.19906724805 0.0419227580142} H45 125 0.0 -1 1 {} {0.749860467852 0.80093275195 0.0419227580142} H46 126 0.0 -1 1 {} {0.615556576262 0 0.156145461161} H49 127 0.0 -1 1 {} {0.134443423737 0 0.477664538845} H50 128 0.0 -1 1 {} {0.471843895718 0 0.189865117145} H51 129 0.0 -1 1 {} {0.278156104281 0 0.443944882869} 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 25 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 25}} {{0.10414681368 0 0} {0 0.062283564613 0} {0 0 0.04}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 73 0 0 0 74 0 0 0 1 0 0 0 13 0 0 0 31 1 0 0 61 1 0 0 12 1 0 0 73 1 0 0 74 1 0 0 30 1 0 0 62 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 0 101 2 0 0 14 2 0 0 30 2 0 0 62 2 0 0 60 2 0 0 20 2 0 0 16 2 0 0 5 3 0 0 29 3 0 0 34 3 0 0 100 3 0 0 15 3 0 0 31 3 0 0 60 3 0 0 61 3 0 0 21 3 0 0 17 3 0 0 28 4 0 0 33 4 0 0 101 4 0 0 39 4 0 0 62 4 0 0 95 4 0 0 29 5 0 0 34 5 0 0 100 5 0 0 40 5 0 0 61 5 0 0 94 5 0 0 98 6 0 0 26 6 0 0 35 6 0 0 75 6 0 0 79 6 0 0 18 6 0 0 27 7 0 0 36 7 0 0 76 7 0 0 80 7 0 0 19 7 0 0 99 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 59 14 0 0 60 14 0 0 59 15 0 0 60 15 0 0 65 16 0 0 66 17 0 0 65 20 0 0 66 21 0 0 59 22 0 0 63 22 0 0 59 23 0 0 63 23 0 0 64 24 0 0 64 25 0 0 59 28 0 0 59 29 0 0 62 30 0 0 61 31 0 0 41 32 0 0 42 32 0 0 64 32 0 0 43 33 0 0 45 33 0 0 44 34 0 0 46 34 0 0 47 35 0 0 49 35 0 0 48 36 0 0 50 36 0 0 51 37 0 0 53 37 0 0 65 37 0 0 66 38 0 0 52 38 0 0 54 38 0 0 55 39 0 0 57 39 0 0 62 39 0 0 58 40 0 0 61 40 0 0 56 40 0 0 60 59 0 0 72 59 0 0 72 60 0 0 71 60 0 0 94 61 0 0 73 61 0 0 74 62 0 0 95 62 0 0 81 63 0 0 82 63 0 0 92 63 0 0 93 63 0 0 83 64 0 0 84 64 0 0 91 64 0 0 77 65 0 0 85 65 0 0 96 65 0 0 78 66 0 0 86 66 0 0 97 66 0 0 77 67 0 0 81 67 0 0 79 67 0 0 87 67 0 0 78 68 0 0 82 68 0 0 80 68 0 0 88 68 0 0 83 69 0 0 75 69 0 0 85 69 0 0 89 69 0 0 76 70 0 0 86 70 0 0 84 70 0 0 90 70 0 0 104 91 0 0 105 91 0 0 106 92 0 0 108 92 0 0 107 93 0 0 109 93 0 0 110 94 0 0 112 94 0 0 111 95 0 0 113 95 0 0 116 96 0 0 114 96 0 0 117 97 0 0 115 97 0 0 120 98 0 0 118 98 0 0 121 99 0 0 119 99 0 0 122 100 0 0 124 100 0 0 123 101 0 0 125 101 0 0 126 102 0 0 128 102 0 0 127 103 0 0 129 103 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 73 0 {0 0 0} 0 1 74 0 {0 0 0} 0 2 1 0 {0 0 0} 0 3 13 0 {0 0 0} 0 4 31 1 {0 0 0} 0 5 61 1 {0 0 0} 0 6 12 1 {0 0 0} 0 7 73 1 {0 0 0} 0 8 74 1 {0 0 0} 0 9 30 1 {0 0 0} 0 10 62 1 {0 0 0} 0 11 24 1 {0 0 0} 0 12 25 1 {0 0 0} 0 13 13 1 {0 0 0} 0 14 4 2 {0 0 0} 0 15 28 2 {0 0 0} 0 16 33 2 {0 0 0} 0 17 101 2 {0 0 0} 0 18 14 2 {0 0 0} 0 19 30 2 {0 0 0} 0 20 62 2 {0 0 0} 0 21 60 2 {0 -1 0} 0 22 20 2 {0 0 0} 0 23 16 2 {0 0 0} 0 24 5 3 {0 0 0} 0 25 29 3 {0 0 0} 0 26 34 3 {0 0 0} 0 27 100 3 {0 0 0} 0 28 15 3 {0 0 0} 0 29 31 3 {0 0 0} 0 30 60 3 {0 0 0} 0 31 61 3 {0 0 0} 0 32 21 3 {0 0 0} 0 33 17 3 {0 0 0} 0 34 28 4 {0 0 0} 0 35 33 4 {0 0 0} 0 36 101 4 {0 0 0} 0 37 39 4 {-1 0 0} 0 38 62 4 {-1 0 0} 0 39 95 4 {-1 0 0} 0 40 29 5 {0 0 0} 0 41 34 5 {0 0 0} 0 42 100 5 {0 0 0} 0 43 40 5 {-1 0 0} 0 44 61 5 {-1 0 0} 0 45 94 5 {-1 0 0} 0 46 98 6 {0 0 0} 0 47 26 6 {0 0 0} 0 48 35 6 {0 0 0} 0 49 75 6 {0 0 0} 0 50 79 6 {0 0 0} 0 51 18 6 {1 0 0} 0 52 27 7 {0 0 0} 0 53 36 7 {0 0 0} 0 54 76 7 {0 0 0} 0 55 80 7 {0 0 0} 0 56 19 7 {1 0 0} 0 57 99 7 {0 0 0} 0 58 28 8 {0 0 0} 0 59 18 8 {0 0 0} 0 60 20 8 {0 0 0} 0 61 22 8 {0 0 0} 0 62 29 9 {0 0 0} 0 63 19 9 {0 0 0} 0 64 21 9 {0 0 0} 0 65 23 9 {0 0 0} 0 66 30 10 {0 0 0} 0 67 24 10 {0 0 0} 0 68 16 10 {0 0 0} 0 69 26 10 {0 0 0} 0 70 31 11 {0 0 0} 0 71 17 11 {0 0 0} 0 72 27 11 {0 0 0} 0 73 25 11 {0 0 0} 0 74 59 14 {0 -1 0} 0 75 60 14 {0 -1 0} 0 76 59 15 {0 0 0} 0 77 60 15 {0 0 0} 0 78 65 16 {0 0 0} 0 79 66 17 {0 0 0} 0 80 65 20 {0 0 0} 0 81 66 21 {0 0 0} 0 82 59 22 {-1 -1 0} 0 83 63 22 {0 -1 0} 0 84 59 23 {-1 0 0} 0 85 63 23 {0 0 0} 0 86 64 24 {0 0 0} 0 87 64 25 {0 0 0} 0 88 59 28 {-1 -1 0} 0 89 59 29 {-1 0 0} 0 90 62 30 {0 0 0} 0 91 61 31 {0 0 0} 0 92 41 32 {0 0 0} 0 93 42 32 {0 0 0} 0 94 64 32 {0 0 0} 0 95 43 33 {0 0 0} 0 96 45 33 {0 0 0} 0 97 44 34 {0 0 0} 0 98 46 34 {0 0 0} 0 99 47 35 {0 0 0} 0 100 49 35 {0 0 0} 0 101 48 36 {0 0 0} 0 102 50 36 {0 0 0} 0 103 51 37 {0 0 0} 0 104 53 37 {0 0 0} 0 105 65 37 {0 0 0} 0 106 66 38 {0 0 0} 0 107 52 38 {0 0 0} 0 108 54 38 {0 0 0} 0 109 55 39 {0 0 0} 0 110 57 39 {0 0 0} 0 111 62 39 {0 0 0} 0 112 58 40 {0 0 0} 0 113 61 40 {0 0 0} 0 114 56 40 {0 0 0} 0 115 60 59 {0 0 0} 0 116 72 59 {0 0 0} 0 117 72 60 {0 0 0} 0 118 71 60 {0 0 0} 0 119 94 61 {0 0 0} 0 120 73 61 {0 0 0} 0 121 74 62 {0 0 0} 0 122 95 62 {0 0 0} 0 123 81 63 {0 1 0} 0 124 82 63 {0 0 0} 0 125 92 63 {0 0 0} 0 126 93 63 {-1 0 0} 0 127 83 64 {0 0 0} 0 128 84 64 {0 0 0} 0 129 91 64 {0 0 0} 0 130 77 65 {0 0 0} 0 131 85 65 {0 0 0} 0 132 96 65 {0 0 0} 0 133 78 66 {0 0 0} 0 134 86 66 {0 0 0} 0 135 97 66 {0 0 0} 0 136 77 67 {0 0 0} 0 137 81 67 {0 0 0} 0 138 79 67 {-1 0 0} 0 139 87 67 {0 0 0} 0 140 78 68 {0 0 0} 0 141 82 68 {0 0 0} 0 142 80 68 {-1 0 0} 0 143 88 68 {0 0 0} 0 144 83 69 {0 0 0} 0 145 75 69 {0 0 0} 0 146 85 69 {0 0 0} 0 147 89 69 {0 0 0} 0 148 76 70 {0 0 0} 0 149 86 70 {0 0 0} 0 150 84 70 {0 0 0} 0 151 90 70 {0 0 0} 0 152 104 91 {0 0 0} 0 153 105 91 {0 0 0} 0 154 106 92 {0 0 0} 0 155 108 92 {0 0 0} 0 156 107 93 {0 0 0} 0 157 109 93 {0 0 0} 0 158 110 94 {0 0 0} 0 159 112 94 {0 0 0} 0 160 111 95 {0 0 0} 0 161 113 95 {0 0 0} 0 162 116 96 {0 0 0} 0 163 114 96 {0 0 0} 0 164 117 97 {0 0 0} 0 165 115 97 {0 0 0} 0 166 120 98 {0 0 0} 0 167 118 98 {1 0 0} 0 168 121 99 {0 0 0} 0 169 119 99 {1 0 0} 0 170 122 100 {0 0 0} 0 171 124 100 {0 0 0} 0 172 123 101 {0 0 0} 0 173 125 101 {0 0 0} 0 174 126 102 {0 0 0} 0 175 128 102 {0 0 0} 0 176 127 103 {0 0 0} 0 177 129 103 {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