#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 {} {0.68849610952 8.9e-15 0.417852453651} K1 1 1 19 {} {0.31150389048 1 0.582147546349} K2 2 1 19 {} {0.191612709032 1 0.939139347836} K3 3 1 19 {} {0.808387290968 2.95e-14 0.0608606521642} K4 4 1 19 {} {0.885513727529 0.6110554353 0.847229582763} K5 5 1 19 {} {0.503430837171 0.6110554353 0.152770417237} K6 6 1 19 {} {0.114486272471 0.3889445647 0.152770417237} K7 7 1 19 {} {0.496569162829 0.3889445647 0.847229582763} 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 {} {0.75580121801 0.489987643634 0.249112345824} Mg5 13 1 12 {} {0.754211128355 0.489987643634 0.750887654176} Mg6 14 1 12 {} {0.24419878199 0.510012356366 0.750887654176} Mg7 15 1 12 {} {0.245788871645 0.510012356366 0.249112345824} Mg8 16 1 16 {} {0.769214851917 0.654302244745 0.518339944356} S1 17 1 16 {} {0.576482903338 0.654302244745 0.481660055644} S2 18 1 16 {} {0.230785148083 0.345697755255 0.481660055644} S3 19 1 16 {} {0.423517096662 0.345697755255 0.518339944356} S4 20 1 16 {} {0.733296011449 0.335219937536 0.979587416184} S5 21 1 16 {} {0.931484051015 0.335219937536 0.0204125838163} S6 22 1 16 {} {0.266703988551 0.664780062464 0.0204125838163} S7 23 1 16 {} {0.0685159489852 0.664780062464 0.979587416184} S8 24 1 17 {} {0.220699638472 1 0.278080132408} Cl1 25 1 17 {} {0.779300361528 1.2e-14 0.721919867592} Cl2 26 1 17 {} {0.137175672567 1 0.620298499834} Cl3 27 1 17 {} {0.862824327433 1.027e-13 0.379701500166} Cl4 28 1 17 {} {0.791785553431 0.780878254781 0.134091529631} Cl5 29 1 17 {} {0.427336191788 0.780878254781 0.865908470369} Cl6 30 1 17 {} {0.208214446569 0.219121745219 0.865908470369} Cl7 31 1 17 {} {0.572663808212 0.219121745219 0.134091529631} Cl8 32 1 8 {} {0.839589275545 0.456964179974 0.919764829316} O1 33 1 8 {} {0.703446544481 0.456964179974 0.0802351706836} O2 34 1 8 {} {0.160410724455 0.543035820026 0.0802351706836} O3 35 1 8 {} {0.296553455519 0.543035820026 0.919764829316} O4 36 1 8 {} {0.809457743258 0.524332194597 0.420814444186} O5 37 1 8 {} {0.666210072145 0.524332194597 0.579185555814} O6 38 1 8 {} {0.190542256742 0.475667805403 0.579185555814} O7 39 1 8 {} {0.333789927855 0.475667805403 0.420814444186} O8 40 1 8 {} {0.763600778088 0.622363187527 0.658080160213} O9 41 1 8 {} {0.614036034385 0.622363187527 0.341919839787} O10 42 1 8 {} {0.236399221912 0.377636812473 0.341919839787} O11 43 1 8 {} {0.385963965615 0.377636812473 0.658080160213} O12 44 1 8 {} {0.661647328197 0.819656688534 0.464892909328} O13 45 1 8 {} {0.518695983269 0.819656688534 0.535107090672} O14 46 1 8 {} {0.338352671803 0.180343311466 0.535107090672} O15 47 1 8 {} {0.481304016731 0.180343311466 0.464892909328} O16 48 1 8 {} {0.98903950863 0.165785595565 0.987084560246} O17 49 1 8 {} {0.845174895805 0.165785595565 0.0129154397536} O18 50 1 8 {} {0.0109604913702 0.834214404435 0.0129154397536} O19 51 1 8 {} {0.154825104195 0.834214404435 0.987084560246} O20 52 1 8 {} {0.892970166724 0.379934619618 0.163229654346} O21 53 1 8 {} {0.727095203659 0.379934619618 0.836770345654} O22 54 1 8 {} {0.107029833276 0.620065380382 0.836770345654} O23 55 1 8 {} {0.272904796341 0.620065380382 0.163229654346} O24 56 1 8 {} {0.839773308275 0.663310078765 0.529274238249} O25 57 1 8 {} {0.49691660296 0.663310078765 0.470725761751} O26 58 1 8 {} {0.160226691725 0.336689921235 0.470725761751} O27 59 1 8 {} {0.50308339704 0.336689921235 0.529274238249} O28 60 1 8 {} {0.00693404700225 0.331152172678 0.0143302817893} O29 61 1 8 {} {0.66191378032 0.331152172678 0.985669718211} O30 62 1 8 {} {0.993065952998 0.668847827322 0.985669718211} O31 63 1 8 {} {0.33808621968 0.668847827322 0.0143302817893} O32 64 1 8 {} {0.068006355393 1.164e-13 0.320411738415} O33 65 1 8 {} {0.931993644607 1 0.679588261585} O34 66 1 8 {} {0.529454243674 1 0.708385983892} O35 67 1 8 {} {0.470545756326 3.41e-14 0.291614016108} O36 68 1 8 {} {0.0435803744095 0.342669779831 0.648456908299} O37 69 1 8 {} {0.61374983576 0.342669779831 0.351543091701} O38 70 1 8 {} {0.95641962559 0.657330220169 0.351543091701} O39 71 1 8 {} {0.38625016424 0.657330220169 0.648456908299} O40 72 1 8 {} {0.673136695839 0.719387728734 0.180518827353} O41 73 1 8 {} {0.607475575428 0.719387728733 0.819481172647} O42 74 1 8 {} {0.326863304161 0.280612271266 0.819481172647} O43 75 1 8 {} {0.392524424572 0.280612271267 0.180518827353} O44 76 1 8 {} {0.887487432875 0.261077516277 0.673442690173} O45 77 1 8 {} {0.851435050848 0.261077516277 0.326557309827} O46 78 1 8 {} {0.112512567125 0.738922483723 0.326557309827} O47 79 1 8 {} {0.148564949152 0.738922483723 0.673442690173} O48 80 1 8 {} {0.0140056981644 0.370952379571 0.339109684352} O49 81 1 8 {} {0.615041922265 0.370952379571 0.660890315648} O50 82 1 8 {} {0.985994301836 0.629047620429 0.660890315648} O51 83 1 8 {} {0.384958077735 0.629047620429 0.339109684352} O52 84 1 8 {} {0.647305032523 2.5e-14 0.848368067891} O53 85 1 8 {} {0.352694967477 1 0.151631932109} O54 86 1 1 {} {0.109285730212 2.12e-14 0.271715475191} H1 87 1 1 {} {0.890714269788 1 0.728284524809} H2 88 1 1 {} {0.0869883309168 1.162e-13 0.419342347038} H3 89 1 1 {} {0.913011669083 1 0.580657652962} H4 90 1 1 {} {0.57670400632 1 0.754459124064} H5 91 1 1 {} {0.42329599368 1.88e-14 0.245540875936} H6 92 1 1 {} {0.501930864869 1 0.785870090647} H7 93 1 1 {} {0.498069135131 4.18e-14 0.214129909353} H8 94 1 1 {} {0.09815779106 0.302505833863 0.723589826349} H9 95 1 1 {} {0.599336375077 0.302505833863 0.276410173651} H10 96 1 1 {} {0.90184220894 0.697494166137 0.276410173651} H11 97 1 1 {} {0.400663624923 0.697494166137 0.723589826349} H12 98 1 1 {} {0.0605937257965 0.248551393207 0.625404689538} H13 99 1 1 {} {0.690854880996 0.248551393208 0.374595310462} H14 100 1 1 {} {0.939406274203 0.751448606793 0.374595310462} H15 101 1 1 {} {0.309145119004 0.751448606792 0.625404689538} H16 102 1 1 {} {0.718413129096 0.718684840061 0.145153462978} H17 103 1 1 {} {0.562902030842 0.718684840061 0.854846537022} H18 104 1 1 {} {0.281586870904 0.281315159939 0.854846537022} H19 105 1 1 {} {0.437097969158 0.281315159939 0.145153462978} H20 106 1 1 {} {0.653202609142 0.775513385097 0.270682030603} H21 107 1 1 {} {0.571283995761 0.775513385097 0.729317969397} H22 108 1 1 {} {0.346797390858 0.224486614903 0.729317969397} H23 109 1 1 {} {0.428716004239 0.224486614903 0.270682030603} H24 110 1 1 {} {0.957354836598 0.204363904778 0.655685231733} H25 111 1 1 {} {0.838281268624 0.204363904778 0.344314768267} H26 112 1 1 {} {0.0426451634023 0.795636095222 0.344314768267} H27 113 1 1 {} {0.161718731376 0.795636095222 0.655685231733} H28 114 1 1 {} {0.896679206738 0.174080117765 0.68038355292} H29 115 1 1 {} {0.929240675496 0.174080117765 0.31961644708} H30 116 1 1 {} {0.103320793262 0.825919882235 0.31961644708} H31 117 1 1 {} {0.0707593245037 0.825919882235 0.68038355292} H32 118 1 1 {} {0.0806763590645 0.25129181925 0.329209100234} H33 119 1 1 {} {0.668031811686 0.25129181925 0.670790899766} H34 120 1 1 {} {0.919323640935 0.74870818075 0.670790899766} H35 121 1 1 {} {0.331968188314 0.74870818075 0.329209100234} H36 122 1 1 {} {0.958324906918 0.393833699014 0.286745614354} H37 123 1 1 {} {0.647841394068 0.393833699014 0.713254385646} H38 124 1 1 {} {0.0416750930818 0.606166300986 0.713254385646} H39 125 1 1 {} {0.352158605932 0.606166300986 0.286745614354} H40 126 1 1 {} {0.69242132526 3.46e-14 0.813845545524} H41 127 1 1 {} {0.30757867474 1 0.186154454476} H42 128 1 1 {} {0.652930963927 2.55e-14 0.950098704091} H43 129 1 1 {} {0.347069036073 1 0.0499012959094} 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} {19.9675960005 12.8734808897 9.69537225724 94.2844341993 95.5279340688 39.1466981414} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{19.96724982 1.9132e-12 -0.1175783292} {9.983624909 8.127132811 -0.0587891596} {-0.8771238086 -5.5913e-11 9.655614793}} {{0.0501088140204 0 0.000610184929393} {-0.0615223119396 0.123044623886 0} {0.00455192494075 0 0.103622113058}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 3 0 0 0 25 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 24 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 28 4 0 0 32 4 0 0 40 4 0 0 60 4 0 0 62 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 63 5 0 0 69 5 0 0 83 5 0 0 30 6 0 0 34 6 0 0 42 6 0 0 60 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 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 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 3 0 {0 0 0} 0 1 25 0 {0 0 0} 0 2 28 0 {0 1 0} 0 3 31 0 {0 0 0} 0 4 44 0 {0 1 0} 0 5 47 0 {0 0 0} 0 6 56 0 {0 1 0} 0 7 59 0 {0 0 0} 0 8 2 1 {0 0 0} 0 9 24 1 {0 0 0} 0 10 29 1 {0 0 0} 0 11 1 30 {0 1 0} 0 12 45 1 {0 0 0} 0 13 1 46 {0 1 0} 0 14 57 1 {0 0 0} 0 15 1 58 {0 1 0} 0 16 2 5 {0 0 1} 0 17 2 6 {0 1 1} 0 18 2 24 {0 0 1} 0 19 26 2 {0 0 0} 0 20 29 2 {0 0 0} 0 21 2 30 {0 1 0} 0 22 48 2 {1 -1 0} 0 23 51 2 {0 0 0} 0 24 2 60 {0 1 1} 0 25 2 63 {0 0 1} 0 26 4 3 {0 1 1} 0 27 7 3 {0 0 1} 0 28 25 3 {0 0 1} 0 29 27 3 {0 0 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 28 {0 0 1} 0 38 32 4 {0 0 0} 0 39 40 4 {0 0 0} 0 40 4 60 {1 0 1} 0 41 62 4 {0 0 0} 0 42 4 68 {1 0 0} 0 43 82 4 {0 0 0} 0 44 7 5 {0 0 1} 0 45 29 5 {0 0 1} 0 46 33 5 {0 0 0} 0 47 41 5 {0 0 0} 0 48 61 5 {0 0 1} 0 49 63 5 {0 0 0} 0 50 69 5 {0 0 0} 0 51 83 5 {0 0 0} 0 52 30 6 {0 0 1} 0 53 34 6 {0 0 0} 0 54 42 6 {0 0 0} 0 55 60 6 {0 0 0} 0 56 62 6 {1 0 1} 0 57 70 6 {1 0 0} 0 58 80 6 {0 0 0} 0 59 7 31 {0 0 1} 0 60 35 7 {0 0 0} 0 61 43 7 {0 0 0} 0 62 61 7 {0 0 0} 0 63 7 63 {0 0 1} 0 64 71 7 {0 0 0} 0 65 81 7 {0 0 0} 0 66 44 8 {0 1 0} 0 67 45 8 {0 1 0} 0 68 46 8 {0 0 0} 0 69 47 8 {0 0 0} 0 70 66 8 {0 1 0} 0 71 67 8 {0 0 0} 0 72 48 9 {1 0 1} 0 73 49 9 {1 0 0} 0 74 50 9 {0 1 0} 0 75 51 9 {0 1 1} 0 76 56 10 {1 0 0} 0 77 58 10 {0 0 0} 0 78 68 10 {0 0 0} 0 79 70 10 {1 0 0} 0 80 80 10 {0 0 0} 0 81 82 10 {1 0 0} 0 82 57 11 {0 0 0} 0 83 59 11 {0 0 0} 0 84 69 11 {0 0 0} 0 85 71 11 {0 0 0} 0 86 81 11 {0 0 0} 0 87 83 11 {0 0 0} 0 88 33 12 {0 0 0} 0 89 36 12 {0 0 0} 0 90 41 12 {0 0 0} 0 91 52 12 {0 0 0} 0 92 72 12 {0 0 0} 0 93 77 12 {0 0 0} 0 94 32 13 {0 0 0} 0 95 37 13 {0 0 0} 0 96 40 13 {0 0 0} 0 97 53 13 {0 0 0} 0 98 73 13 {0 0 0} 0 99 76 13 {0 0 0} 0 100 35 14 {0 0 0} 0 101 38 14 {0 0 0} 0 102 43 14 {0 0 0} 0 103 54 14 {0 0 0} 0 104 74 14 {0 0 0} 0 105 79 14 {0 0 0} 0 106 34 15 {0 0 0} 0 107 39 15 {0 0 0} 0 108 42 15 {0 0 0} 0 109 55 15 {0 0 0} 0 110 75 15 {0 0 0} 0 111 78 15 {0 0 0} 0 112 36 16 {0 0 0} 0 113 40 16 {0 0 0} 0 114 44 16 {0 0 0} 0 115 56 16 {0 0 0} 0 116 37 17 {0 0 0} 0 117 41 17 {0 0 0} 0 118 45 17 {0 0 0} 0 119 57 17 {0 0 0} 0 120 38 18 {0 0 0} 0 121 42 18 {0 0 0} 0 122 46 18 {0 0 0} 0 123 58 18 {0 0 0} 0 124 39 19 {0 0 0} 0 125 43 19 {0 0 0} 0 126 47 19 {0 0 0} 0 127 59 19 {0 0 0} 0 128 20 33 {0 0 1} 0 129 20 49 {0 0 1} 0 130 53 20 {0 0 0} 0 131 61 20 {0 0 0} 0 132 32 21 {0 0 1} 0 133 48 21 {0 0 1} 0 134 52 21 {0 0 0} 0 135 21 60 {1 0 0} 0 136 35 22 {0 0 1} 0 137 51 22 {0 0 1} 0 138 55 22 {0 0 0} 0 139 63 22 {0 0 0} 0 140 23 34 {0 0 1} 0 141 23 50 {0 0 1} 0 142 54 23 {0 0 0} 0 143 62 23 {1 0 0} 0 144 86 64 {0 0 0} 0 145 88 64 {0 0 0} 0 146 87 65 {0 0 0} 0 147 89 65 {0 0 0} 0 148 90 66 {0 0 0} 0 149 92 66 {0 0 0} 0 150 91 67 {0 0 0} 0 151 93 67 {0 0 0} 0 152 94 68 {0 0 0} 0 153 98 68 {0 0 0} 0 154 95 69 {0 0 0} 0 155 99 69 {0 0 0} 0 156 96 70 {0 0 0} 0 157 100 70 {0 0 0} 0 158 97 71 {0 0 0} 0 159 101 71 {0 0 0} 0 160 102 72 {0 0 0} 0 161 106 72 {0 0 0} 0 162 103 73 {0 0 0} 0 163 107 73 {0 0 0} 0 164 104 74 {0 0 0} 0 165 108 74 {0 0 0} 0 166 105 75 {0 0 0} 0 167 109 75 {0 0 0} 0 168 110 76 {0 0 0} 0 169 114 76 {0 0 0} 0 170 111 77 {0 0 0} 0 171 115 77 {0 0 0} 0 172 112 78 {0 0 0} 0 173 116 78 {0 0 0} 0 174 113 79 {0 0 0} 0 175 117 79 {0 0 0} 0 176 118 80 {0 0 0} 0 177 122 80 {1 0 0} 0 178 119 81 {0 0 0} 0 179 123 81 {0 0 0} 0 180 120 82 {0 0 0} 0 181 82 124 {1 0 0} 0 182 121 83 {0 0 0} 0 183 125 83 {0 0 0} 0 184 126 84 {0 0 0} 0 185 128 84 {0 0 0} 0 186 127 85 {0 0 0} 0 187 129 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