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Mordenite |
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Simoncic P, Armbruster T |
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American Mineralogist 89 (2004) 421-431 |
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Peculiarity and defect structure of the natural and synthetic zeolite mordenite: |
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A single-crystal X-ray study |
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Sample: natural |
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_database_code_amcsd 0003443 |
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18.096 20.473 7.515 90 90 90 Cmc2_1 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K(12MRc) 0 .188 .782 .24 6.7 |
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Ca(8MRc) 0 1/2 1/2 .466 4.89 .056 .065 .065 0 0 -.037 |
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Na1a(12MRc) 0 -.0221 .267 .24 3.4 |
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Na1b(12MRc) 0 -.021 .166 .10 2.4 |
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Na2a(12MRc) 0 .152 .691 .24 7.9 |
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Na2b(12MRc) 0 .130 .536 .11 6.5 |
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SiT1 .30126 .07249 .0419 .814 1.18 .0192 .0154 .0103 .0018 .0018 .0008 |
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SiT1' -.30126 -.07249 -.0419 .814 1.18 .0192 .0154 .0103 .0018 .0018 .0008 |
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SiT2 .30343 .30905 .0457 .814 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 |
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SiT2´ -.30343 -.30905 -.0457 .814 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 |
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SiT3 .08719 .38323 .25 .814 1.07 .0117 .0158 .0132 -.0017 0 0 |
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SiT4 .08636 .22720 .25 .814 1.14 .0119 .0162 .0153 .0013 0 0 |
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AlT1 .30126 .07249 .0419 .159 1.18 .0192 .0154 .0103 .0018 .0018 .0008 |
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AlT1' -.30126 -.07249 -.0419 .159 1.18 .0192 .0154 .0103 .0018 .0018 .0008 |
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AlT2 .30343 .30905 .0457 .159 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 |
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AlT2´ -.30343 -.30905 -.0457 .159 1.32 .0208 .0172 .0121 .0037 .0012 -.0013 |
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AlT3 .08719 .38323 .25 .159 1.07 .0117 .0158 .0132 -.0017 0 0 |
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AlT4 .08636 .22720 .25 .159 1.14 .0119 .0162 .0153 .0013 0 0 |
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SiT1B .30126 .07249 -.0419 .023 2.37 |
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SiT1B´ -.30126 -.07249 .0419 .023 2.37 |
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SiT2B -.30343 -.30905 .0457 .023 2.37 |
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SiT2B' .30343 .30905 -.0457 .023 2.37 |
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SiT3B .08719 .38323 3/4 .023 2.37 |
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SiT4B .08636 .22720 3/4 .023 2.37 |
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AlT1B .30126 .07249 -.0419 .004 2.37 |
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AlT1B´ -.30126 -.07249 .0419 .004 2.37 |
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AlT2B -.30343 -.30905 .0457 .004 2.37 |
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AlT2B' .30343 .30905 -.0457 .004 2.37 |
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AlT3B .08719 .38323 3/4 .004 2.37 |
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AlT4B .08636 .22720 3/4 .004 2.37 |
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O1 .1239 .4161 .4290 .973 2.83 .030 .055 .023 -.007 -.008 -.006 |
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O1´ -.1239 -.4161 -.4290 .973 2.83 .030 .055 .023 -.007 -.008 -.006 |
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O2 .1228 .1941 .4268 .973 2.91 .032 .051 .028 .000 -.009 .010 |
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O2´ -.1228 -.1941 -.4268 .973 2.91 .032 .051 .028 .000 -.009 .010 |
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O3 .2372 .1227 .9858 .973 3.54 .052 .035 .047 .021 -.006 .005 |
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O3´ -.2372 -.1227 -.9858 .973 3.54 .052 .035 .047 .021 -.006 .005 |
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O4 .0976 .3048 .232 .973 2.7 .036 .019 .048 -.002 .011 .001 |
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O5 .1698 .1949 3/4 .973 3.33 .052 .057 .016 .017 -.020 .008 |
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O6 .1777 .4203 3/4 .973 2.65 .045 .042 .013 -.008 0 0 |
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O7 .2686 0 0 .973 2.42 .033 .021 .038 0 0 -.005 |
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O8a .2401 .2597 .529 .25 1.7 |
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O8b -.2401 -.2597 -.529 .25 1.7 |
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O8b .245 .251 .475 .25 1.7 |
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O8d -.245 -.251 -.475 .25 1.7 |
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O9 0 .4058 .25 .973 2.13 .015 .030 .036 0 0 -.01 |
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O10 0 .2054 .25 .973 2.50 .019 .029 .047 0 0 0 |
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O1B .1239 .4161 -.4290 .027 2.37 |
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O1B´ -.1239 -.4161 .4290 .027 2.37 |
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O2B .1228 .1941 -.4268 .027 2.37 |
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O2B´ -.1228 -.1941 .4268 .027 2.37 |
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O3B .2372 .1227 -.9858 .027 2.37 |
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O3B´ -.2372 -.1227 .9858 .027 2.37 |
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O4B .0976 .3048 -.232 .027 2.37 |
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O5B .1698 .1949 .25 .027 2.37 |
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O6B .1777 .4203 .25 .027 2.37 |
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O7B .2686 0 1/2 .027 2.37 |
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O9B 0 .4058 3/4 .027 2.37 |
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O10B 0 .2054 3/4 .027 2.37 |
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Wat1(8MRb) 0 .4315 .751 6.9 .050 .080 .133 0 0 -.05 |
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Wat2(12MRc) .369 .492 3/4 .08 4.9 |
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Wat3(12MRc) .3734 .529 .715 .53 6.9 |
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Wat4(12MRc) 0 .071 .064 .80 10.26 |
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Wat5(12MRc) .091 .060 -.168 .23 9.18 |
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Wat6(8MRb) .033 .302 .694 .52 18.2 |
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Wat7(12MRc) .042 .065 .465 .5 11.1 |
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Wat8(12MRc) 0 .093 -.08 .42 11.3 |
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Wat9(12MRc) -.105 .021 -.064 .30 11.4 |
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Wat10(12MRc) .403 .453 .82 .32 19.1 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Mordenite |
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Simoncic P, Armbruster T |
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American Mineralogist 89 (2004) 421-431 |
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Peculiarity and defect structure of the natural and synthetic zeolite mordenite: |
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A single-crystal X-ray study |
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Sample: synthetic |
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_database_code_amcsd 0003444 |
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18.131 20.507 7.5221 90 90 90 Cmc2_1 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1(8MRc) .0118 -.5073 .5104 .290 2.3 |
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Na2(12MRc) 0 .008 -.229 .09 3.3 |
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Na3(12MRc) 0 .201 .774 .26 9.87 |
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Na4a(12MRc) 0 .072 .495 .21 9.87 |
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Na4b(12MRc) 0 .080 .019 .23 9.87 |
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SiT1 .30243 .07270 .04241 .847 1.106 .0187 .0126 .0107 .0017 .0017 .0013 |
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AlT1 .30243 .07270 .04241 .121 1.106 .0187 .0126 .0107 .0017 .0017 .0013 |
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SiT1' -.30243 -.07270 -.04241 .847 1.106 .0187 .0126 .0107 .0017 .0017 .0013 |
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AlT1' -.30243 -.07270 -.04241 .121 1.106 .0187 .0126 .0107 .0017 .0017 .0013 |
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SiT2 .30335 .30941 .04531 .847 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 |
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AlT2 .30335 .30941 .04531 .121 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 |
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SiT2' -.30335 -.30941 -.04531 .847 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 |
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AlT2' -.30335 -.30941 -.04531 .121 1.158 .0174 .0149 .0117 .0033 .0007 -.0011 |
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SiT3 .08689 .38261 .25 .847 .955 .0108 .0132 .0123 -.0016 0 0 |
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AlT3 .08689 .38261 .25 .121 .955 .0108 .0132 .0123 -.0016 0 0 |
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SiT4 .08638 .22709 .25 .847 .990 .0102 .0130 .0145 .0012 0 0 |
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AlT4 .08638 .22709 .25 .121 .990 .0102 .0130 .0145 .0012 0 0 |
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SiT1B .30243 .07270 -.04241 .028 2.37 |
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AlT1B .30243 .07270 -.04241 .004 2.37 |
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SiT1B' -.30243 -.07270 .04241 .028 2.37 |
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AlT1B' -.30243 -.07270 .04241 .004 2.37 |
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SiT2B -.30335 -.30941 .04531 .028 2.37 |
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AlT2B -.30335 -.30941 .04531 .004 2.37 |
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SiT2B' .30335 .30941 -.04531 .028 2.37 |
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AlT2B' .30335 .30941 -.04531 .004 2.37 |
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SiT3B .08689 .38261 3/4 .028 2.37 |
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AlT3B .08689 .38261 3/4 .004 2.37 |
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SiT4B .08638 .22709 3/4 .028 2.37 |
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AlT4B .08638 .22709 3/4 .004 2.37 |
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O1 .12280 .41515 .4284 .968 2.82 .0305 .0523 .0242 -.0086 -.0094 -.0072 |
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O1' -.12280 -.41515 -.4284 .968 2.82 .0305 .0523 .0242 -.0086 -.0094 -.0072 |
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O2 .12248 .19422 .4266 .968 2.54 .0282 .0432 .0252 -.0023 -.0093 .0087 |
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O2' -.12248 -.19422 -.4266 .968 2.54 .0282 .0432 .0252 -.0023 -.0093 .0087 |
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O3 -.23715 -.12207 -.9887 .968 3.44 .0502 .0332 .0472 .0229 -.0072 .0063 |
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O3' .23715 .12207 .9887 .968 3.44 .0502 .0332 .0472 .0229 -.0072 .0063 |
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O4 .0983 .30462 .248 .968 3.29 .035 .0146 .076 .0030 .021 .017 |
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O5 .1700 .1937 3/4 .968 3.17 .044 .061 .0150 .019 -.016 -.017 |
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O6 .1750 .4205 3/4 .968 2.46 .040 .041 .0118 -.0071 .000 .000 |
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O7 .2708 0 0 .968 2.39 .0333 .0193 .0382 0 0 -.0061 |
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O8a .2401 .2602 .532 .25 1.66 |
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O8b -.2401 -.2602 -.532 .25 1.66 |
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O8c .2446 .2521 .480 .25 1.66 |
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O8d -.2446 -.2521 -.480 .25 1.66 |
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O9 0 .4034 .25 .968 2.24 .0149 .033 .038 0 0 .019 |
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O10 0 .2069 .25 .968 2.24 .0127 .031 .042 0 0 .000 |
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O1B .12280 .41515 -.4284 .032 2.37 |
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O1B' -.12280 -.41515 .4284 .032 2.37 |
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O2B .12248 .19422 -.4266 .032 2.37 |
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O2B' -.12248 -.19422 .4266 .032 2.37 |
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O3B -.23715 -.12207 .9887 .032 2.37 |
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O3B' .23715 .12207 -.9887 .032 2.37 |
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O4B .0983 .30462 -.248 .032 2.37 |
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O5B .1700 .1937 .25 .032 2.37 |
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O6B .1750 .4205 .25 .032 2.37 |
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O7B .2708 0 1/2 .032 2.37 |
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O9B 0 .4034 3/4 .032 2.37 |
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O10B 0 .2069 3/4 .032 2.37 |
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Wat1(8MRb) 0 .4344 .754 6.2 .062 .097 .078 0 0 -.042 |
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Wat2(12MRc) .128 -.0151 .222 .31 7.90 |
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Wat3(12MRc) 1/2 .332 .269 .40 7.90 |
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Wat4(12MRc) .111 -.019 .018 .22 7.90 |
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Wat5(12MRc) .103 -.040 .354 .27 7.90 |
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Wat6(8MRb) 1/2 .223 .302 .32 7.90 |
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Wat7(12MRc) 1/2 .383 .379 .22 7.90 |
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Wat8(8MRb) .455 .190 .195 .24 7.90 |
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Wat9(12MRc) 1/2 .321 .128 .20 7.90 |
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Wat10(12MRc) 1/2 .447 -.205 .18 7.90 |
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Wat11(12MRc) 1/2 .388 .017 .46 7.90 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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