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Hexahydrite |
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Zalkin A, Ruben H, Templeton D H |
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Acta Crystallographica 17 (1964) 235-240 |
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The crystal structure and hydrogen bonding of magnesium sulfate hexahydrate |
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Locality: synthetic |
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_database_code_amcsd 0009280 |
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10.110 7.212 24.41 90 98.30 90 C2/c |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 0 0 .0045 .0086 .00087 .0002 -.0001 -.0003 |
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Mg2 0 .9425 .25 .0046 .0072 .00078 0 .0002 0 |
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S .8659 .4490 .1241 .0046 .0072 .00098 .0000 -.0001 -.0001 |
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O1 .7747 .5986 .1361 .0064 .0103 .00124 .0023 .0004 -.0001 |
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O2 .9834 .4442 .1665 .0079 .0107 .00176 .0010 -.0017 -.0005 |
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O3 .9069 .4854 .0692 .0081 .0120 .00132 .0000 .0010 -.0001 |
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O4 .7961 .2688 .1211 .0068 .0085 .00154 -.0019 -.0004 .0006 |
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O5 .5852 .7125 .0483 .0067 .0129 .00136 .0017 -.0005 -.0012 |
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O6 .5393 .3162 .0640 .0087 .0175 .00190 -.0051 -.0015 .0026 |
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O7 .3126 .5464 .0231 .0054 .0216 .00167 .0007 .0003 -.0021 |
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O8 .8887 .1486 .2820 .0067 .0094 .00126 -.0002 .0006 -.0007 |
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O9 .8884 .7405 .2811 .0061 .0113 .00160 -.0005 .0005 .0012 |
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O10 .8598 .9435 .1799 .0103 .0103 .00107 -.0008 -.0008 .0002 |
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H1 .643 .698 .076 1.9 |
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H2 .539 .806 .045 5.2 |
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H3 .495 .232 .060 1.9 |
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H4 .614 .340 .093 5.7 |
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H5 .304 .650 .055 5.6 |
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H6 .271 .544 .014 1.9 |
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H7 .840 .092 .312 4.3 |
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H8 .937 .235 .296 1.3 |
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H9 .940 .651 .291 5.9 |
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H10 .820 .733 .275 3.1 |
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H11 .849 .831 .164 2.6 |
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H12 .847 .033 .164 2.0 |
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Malladrite |
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Zalkin A, Forrester J D, Templeton D H |
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Acta Crystallographica 17 (1964) 1408-1412 |
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The crystal structure of sodium fluorosilicate |
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Locality: synthetic |
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_database_code_amcsd 0009291 |
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8.859 8.859 5.038 90 90 120 P321 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 .379 .379 0 .010193 .010193 .012805 .003823 .000647 -.000647 |
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Na2 .7143 .7143 .5 .006796 .006796 .024624 .002973 -.000647 .000647 |
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Si1 0 0 0 .005521 .005521 .018714 .002548 0 0 |
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Si2 1/3 2/3 .5062 .004672 .004672 .012805 .002124 0 0 |
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F1 .0870 -.092 .8099 .001529 .011468 .030534 .008919 .005821 -.002587 |
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F2 .4442 -.401 .7007 .006796 .008070 .022654 .005097 .003234 .008408 |
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F3 .2299 -.260 .3098 .008070 .010618 .022654 .005521 -.002587 -.001294 |
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Sulphur |
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Templeton L K, Templeton D H, Zalkin A |
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Inorganic Chemistry 15 (1976) 1999-2001 |
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Crystal structure of monoclinic sulfur |
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Locality: synthetic |
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Note: this is known as the beta phase of sulfur |
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_database_code_amcsd 0012682 |
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10.926 10.855 10.790 90 95.92 90 P2_1/c |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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S1 .2333 .5251 .0299 .009949 .008168 .010613 .001208 .000364 .001352 |
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S2 .1538 .3555 .0070 .007281 .012475 .013131 -.002119 -.000664 .001330 |
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S3 .2572 .2523 -.1022 .012467 .009781 .008812 -.001462 -.003837 -.000687 |
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S4 .3720 .1439 .0134 .012870 .006153 .010895 -.001738 -.002486 .000172 |
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S5 .5398 .2283 .0381 .008996 .008211 .007510 .000911 .000429 -.000494 |
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S6 .5531 .3154 .2075 .009843 .008656 .006272 -.000127 -.001693 .000515 |
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S7 .5133 .4979 .1780 .009568 .007214 .009094 -.001992 .000043 -.001330 |
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S8 .3317 .5246 .2023 .011324 .009505 .008226 .000106 .001972 -.002382 |
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S9 .1783 -.1083 .0823 .5 .007620 .011881 .019317 .000636 -.003215 .001502 |
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S10 .0505 -.0710 .2039 .5 .016087 .014215 .011720 -.001272 -.002786 .006009 |
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S11 .0074 .1125 .1880 .5 .017145 .012306 .008248 -.000424 -.003858 -.001717 |
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S12 -.1553 .1273 .0790 .5 .009737 .013367 .009984 .001483 .002572 -.000215 |
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S13 -.1199 .1709 -.0981 .5 .010795 .009548 .009333 .000848 -.000643 .002575 |
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S14 -.1266 .0105 -.1966 .5 .010372 .016549 .008899 .000424 -.002143 -.003219 |
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S15 .0510 -.0466 -.2030 .5 .011642 .017186 .012371 .000000 .004501 -.002790 |
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S16 .0899 -.1822 -.0743 .5 .009949 .008911 .020619 .000424 .000643 -.002790 |
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| Download AMC data (View Text File)
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