#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 {} {0.687084454381 -6.5e-15 0.412414733587} K1 1 1 19 {} {0.312915545619 6.5e-15 0.587585266413} K2 2 1 19 {} {0.193459227402 1.79e-14 0.950399038775} K3 3 1 19 {} {0.806540772598 -1.79e-14 0.0496009612252} K4 4 1 19 {} {0.886660831453 0.609195869874 0.845470676195} K5 5 1 19 {} {0.504143308673 0.609195869874 0.154529323805} K6 6 1 19 {} {0.113339168547 0.390804130126 0.154529323805} K7 7 1 19 {} {0.495856691327 0.390804130126 0.845470676195} 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 {} {0.756310664872 0.488774825951 0.248898872845} Mg5 13 1 12 {} {0.754914499177 0.488774825951 0.751101127155} Mg6 14 1 12 {} {0.243689335128 0.511225174049 0.751101127155} Mg7 15 1 12 {} {0.245085500823 0.511225174049 0.248898872845} Mg8 16 1 16 {} {0.769690031485 0.65237849502 0.517942113789} S1 17 1 16 {} {0.577931463496 0.65237849502 0.482057886211} S2 18 1 16 {} {0.230309968515 0.34762150498 0.482057886211} S3 19 1 16 {} {0.422068536504 0.34762150498 0.517942113789} S4 20 1 16 {} {0.732676700485 0.33594533463 0.978269176412} S5 21 1 16 {} {0.931377964885 0.33594533463 0.021730823588} S6 22 1 16 {} {0.267323299515 0.66405466537 0.021730823588} S7 23 1 16 {} {0.0686220351147 0.66405466537 0.978269176412} S8 24 1 17 {} {0.221236961631 8.2e-15 0.28576377327} Cl1 25 1 17 {} {0.778763038369 -8.2e-15 0.71423622673} Cl2 26 1 17 {} {0.139491042415 2.1e-14 0.637738327801} Cl3 27 1 17 {} {0.860508957585 -2.1e-14 0.362261672199} Cl4 28 1 17 {} {0.791233634674 0.780565151912 0.130231856432} Cl5 29 1 17 {} {0.428201203414 0.780565151912 0.869768143568} Cl6 30 1 17 {} {0.208766365326 0.219434848088 0.869768143568} Cl7 31 1 17 {} {0.571798796586 0.219434848088 0.130231856432} Cl8 32 1 8 {} {0.840183672748 0.456073805736 0.919867131847} O1 33 1 8 {} {0.703742521516 0.456073805736 0.0801328681534} O2 34 1 8 {} {0.159816327252 0.543926194264 0.0801328681534} O3 35 1 8 {} {0.296257478484 0.543926194264 0.919867131847} O4 36 1 8 {} {0.809745417532 0.522075976961 0.420995610933} O5 37 1 8 {} {0.668178605506 0.522075976961 0.579004389067} O6 38 1 8 {} {0.190254582468 0.477924023039 0.579004389067} O7 39 1 8 {} {0.331821394494 0.477924023039 0.420995610933} O8 40 1 8 {} {0.763962527713 0.620940645442 0.657367104956} O9 41 1 8 {} {0.615096826845 0.620940645442 0.342632895044} O10 42 1 8 {} {0.236037472287 0.379059354558 0.342632895044} O11 43 1 8 {} {0.384903173155 0.379059354558 0.657367104956} O12 44 1 8 {} {0.661955794489 0.81849007561 0.464509739082} O13 45 1 8 {} {0.519554129901 0.81849007561 0.535490260918} O14 46 1 8 {} {0.338044205511 0.18150992439 0.535490260918} O15 47 1 8 {} {0.480445870099 0.18150992439 0.464509739082} O16 48 1 8 {} {0.989429258192 0.165517732777 0.991054525955} O17 49 1 8 {} {0.845053019031 0.165517732777 0.00894547404548} O18 50 1 8 {} {0.0105707418083 0.834482267223 0.00894547404548} O19 51 1 8 {} {0.154946980969 0.834482267223 0.991054525955} O20 52 1 8 {} {0.891782860363 0.38355196332 0.163497685225} O21 53 1 8 {} {0.724665166317 0.38355196332 0.836502314775} O22 54 1 8 {} {0.108217139637 0.61644803668 0.836502314775} O23 55 1 8 {} {0.275334833683 0.61644803668 0.163497685225} O24 56 1 8 {} {0.840229562101 0.660803790442 0.528102229955} O25 57 1 8 {} {0.498966637457 0.660803790442 0.471897770045} O26 58 1 8 {} {0.159770437899 0.339196209558 0.471897770045} O27 59 1 8 {} {0.501033362543 0.339196209558 0.528102229955} O28 60 1 8 {} {0.00663346633838 0.331638721266 0.0150679453322} O29 61 1 8 {} {0.661727812395 0.331638721266 0.984932054668} O30 62 1 8 {} {0.993366533662 0.668361278734 0.984932054668} O31 63 1 8 {} {0.338272187605 0.668361278734 0.0150679453322} O32 64 1 8 {} {0.0705703065083 3.03e-14 0.34212057325} O33 65 1 8 {} {0.929429693492 -3.03e-14 0.65787942675} O34 66 1 8 {} {0.52988416342 -1.6e-15 0.707031996221} O35 67 1 8 {} {0.47011583658 1.6e-15 0.292968003779} O36 68 1 8 {} {0.0456193690299 0.342553086088 0.650387382826} O37 69 1 8 {} {0.611827534882 0.342553086088 0.349612617174} O38 70 1 8 {} {0.95438063097 0.657446913912 0.349612617174} O39 71 1 8 {} {0.388172465118 0.657446913912 0.650387382826} O40 72 1 8 {} {0.672579687767 0.719909948448 0.180880179534} O41 73 1 8 {} {0.607510373784 0.719909948448 0.819119820466} O42 74 1 8 {} {0.327420312233 0.280090051552 0.819119820466} O43 75 1 8 {} {0.392489626216 0.280090051552 0.180880179534} O44 76 1 8 {} {0.88992119484 0.256657277906 0.677504679924} O45 77 1 8 {} {0.853421527255 0.256657277906 0.322495320076} O46 78 1 8 {} {0.11007880516 0.743342722094 0.322495320076} O47 79 1 8 {} {0.146578472745 0.743342722094 0.677504679924} O48 80 1 8 {} {0.014021144947 0.369958307774 0.341509084969} O49 81 1 8 {} {0.616020547279 0.369958307774 0.658490915031} O50 82 1 8 {} {0.985978855053 0.630041692226 0.658490915031} O51 83 1 8 {} {0.383979452721 0.630041692226 0.341509084969} O52 84 1 8 {} {0.64784243516 -7.8e-15 0.844035890672} O53 85 1 8 {} {0.35215756484 7.8e-15 0.155964109328} O54 86 1 1 {} {0.110996789376 2.39e-14 0.291553461718} H1 87 1 1 {} {0.889003210624 -2.39e-14 0.708446538282} H2 88 1 1 {} {0.0902385956972 2.68e-14 0.440142487294} H3 89 1 1 {} {0.909761404303 -2.68e-14 0.559857512706} H4 90 1 1 {} {0.577128703221 -6.3e-15 0.75162702775} H5 91 1 1 {} {0.422871296779 6.3e-15 0.24837297225} H6 92 1 1 {} {0.502979939652 9e-16 0.785068376204} H7 93 1 1 {} {0.497020060348 -9e-16 0.214931623796} H8 94 1 1 {} {0.0996071910655 0.303310139092 0.725600506932} H9 95 1 1 {} {0.597082669842 0.303310139092 0.274399493068} H10 96 1 1 {} {0.900392808935 0.696689860908 0.274399493068} H11 97 1 1 {} {0.402917330158 0.696689860908 0.725600506932} H12 98 1 1 {} {0.0617496156318 0.248836980615 0.631028352293} H13 99 1 1 {} {0.689413403753 0.248836980615 0.368971647707} H14 100 1 1 {} {0.938250384368 0.751163019385 0.368971647707} H15 101 1 1 {} {0.310586596247 0.751163019385 0.631028352293} H16 102 1 1 {} {0.717463205025 0.718546179064 0.143349263901} H17 103 1 1 {} {0.563990615912 0.718546179064 0.856650736099} H18 104 1 1 {} {0.282536794975 0.281453820936 0.856650736099} H19 105 1 1 {} {0.436009384088 0.281453820936 0.143349263901} H20 106 1 1 {} {0.654130234223 0.775297583418 0.270859579002} H21 107 1 1 {} {0.57057218236 0.775297583418 0.729140420998} H22 108 1 1 {} {0.345869765777 0.224702416582 0.729140420998} H23 109 1 1 {} {0.42942781764 0.224702416582 0.270859579002} H24 110 1 1 {} {0.961993769703 0.196673045925 0.672448681812} H25 111 1 1 {} {0.841333194372 0.196673045925 0.327551318188} H26 112 1 1 {} {0.0380062302972 0.803326954075 0.327551318188} H27 113 1 1 {} {0.158666805628 0.803326954075 0.672448681812} H28 114 1 1 {} {0.896065451577 0.172252317034 0.66975541572} H29 115 1 1 {} {0.931682241389 0.172252317034 0.33024458428} H30 116 1 1 {} {0.103934548423 0.827747682966 0.33024458428} H31 117 1 1 {} {0.0683177586111 0.827747682966 0.66975541572} H32 118 1 1 {} {0.0807186331744 0.249700946627 0.331784647674} H33 119 1 1 {} {0.669580410198 0.249700946627 0.668215352326} H34 120 1 1 {} {0.919281366826 0.750299053373 0.668215352326} H35 121 1 1 {} {0.330419589802 0.750299053373 0.331784647674} H36 122 1 1 {} {0.958241997871 0.393863773965 0.288934008636} H37 123 1 1 {} {0.647894228164 0.393863773965 0.711065991364} H38 124 1 1 {} {0.0417580021285 0.606136226035 0.711065991364} H39 125 1 1 {} {0.352105771836 0.606136226035 0.288934008636} H40 126 1 1 {} {0.692505120713 -8.1e-15 0.808593574588} H41 127 1 1 {} {0.307494879287 8.1e-15 0.191406425412} H42 128 1 1 {} {0.653625126563 -9.8e-15 0.945413578506} H43 129 1 1 {} {0.346374873437 9.8e-15 0.054586421494} 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} {20.0499278915 12.8866231506 9.73104410116 94.2657258955 95.4867090937 38.9280450832} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{20.04962389 2.2e-13 -0.1104098052} {10.02481195 8.097231256 -0.0552048976} {-0.8770773429 -2.17124e-11 9.691437181}} {{0.0499011165047 0 0.000568499021317} {-0.0617495023255 0.123499004584 0} {0.00451606277304 0 0.103235319894}} @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 0 0} 0 3 0 31 {0 1 0} 0 4 44 0 {0 0 0} 0 5 0 47 {0 1 0} 0 6 56 0 {0 0 0} 0 7 0 59 {0 1 0} 0 8 2 1 {0 0 0} 0 9 24 1 {0 0 0} 0 10 29 1 {0 1 0} 0 11 30 1 {0 0 0} 0 12 45 1 {0 1 0} 0 13 46 1 {0 0 0} 0 14 57 1 {0 1 0} 0 15 58 1 {0 0 0} 0 16 5 2 {0 1 -1} 0 17 2 6 {0 0 1} 0 18 2 24 {0 0 1} 0 19 26 2 {0 0 0} 0 20 29 2 {0 1 0} 0 21 30 2 {0 0 0} 0 22 48 2 {1 0 0} 0 23 51 2 {0 1 0} 0 24 2 60 {0 0 1} 0 25 63 2 {0 1 -1} 0 26 4 3 {0 0 1} 0 27 3 7 {0 1 -1} 0 28 25 3 {0 0 1} 0 29 27 3 {0 0 0} 0 30 28 3 {0 0 0} 0 31 3 31 {0 1 0} 0 32 3 49 {0 1 0} 0 33 3 50 {1 0 0} 0 34 3 61 {0 1 -1} 0 35 62 3 {0 0 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 66 92 {0 1 0} 0 150 91 67 {0 0 0} 0 151 93 67 {0 1 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