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Coquimbite |
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Demartin F, Castellano C, Gramaccioli C M, Campostrini I |
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The Canadian Mineralogist 48 (2010) 323-333 |
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Aluminum-for-iron substitution, hydrogen bonding, |
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and a novel structure-type in coquimbite-like minerals |
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Locality: La Alcaparrosa, Chile |
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_database_code_amcsd 0006334 |
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10.9370 10.9370 17.0813 90 90 120 P-31c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al1 0 0 0 .761 .01350 .01171 .01171 .01707 .00586 0 0 |
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Fe1 0 0 0 .239 .01350 .01171 .01171 .01707 .00586 0 0 |
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Fe2 1/3 2/3 .25 .01147 .01087 .01087 .01265 .00544 0 0 |
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Fe3 2/3 1/3 .002498 .01703 .01800 .01800 .01508 .00900 0 0 |
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S .244809 .415175 .123067 .01412 .01402 .01139 .01586 .00554 -.00059 -.00226 |
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O1 .31847 .34563 .09110 .02376 .02056 .01930 .0325 .01076 -.00008 -.00920 |
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O2 .10858 .31136 .15507 .02223 .01748 .01813 .0239 .00352 .00309 .00037 |
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O3 .21976 .49418 .06020 .02146 .02232 .01950 .01972 .00832 -.00414 .00171 |
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O4 .33579 .51624 .18451 .01732 .01841 .01524 .01858 .00861 -.00413 -.00573 |
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OW1 .16668 .07066 .06225 .02367 .02285 .01619 .0306 .00870 -.00893 -.00207 |
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OW2 .44922 .11635 .20994 .03175 .0313 .0268 .0314 .01032 .00318 -.00226 |
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OW3 .57200 .16221 .07123 .02949 .03932 .02753 .0273 .02098 .01408 .01067 |
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H11 .1851 .0205 .0924 .085 |
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H12 .2264 .1545 .0760 .073 |
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H21 .3722 .0384 .2091 .040 |
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H22a .5068 .1020 .2363 .50 .044 |
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H22b .4342 .1729 .2362 .50 .034 |
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H31 .5930 .0987 .0751 .060 |
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H32 .5317 .1528 .1142 .041 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Coquimbite |
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Demartin F, Castellano C, Gramaccioli C M, Campostrini I |
| |
The Canadian Mineralogist 48 (2010) 323-333 |
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Aluminum-for-iron substitution, hydrogen bonding, |
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and a novel structure-type in coquimbite-like minerals |
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Locality: the Dexter No. 7 mine, Calf Mesa, San Rafael Swell, Utah, USA |
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_database_code_amcsd 0006335 |
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10.9170 10.9170 17.0829 90 90 120 P-31c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al1 0 0 0 .01316 .01100 .01100 .0175 .00550 0 0 |
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Fe2 1/3 2/3 1/4 .01144 .01042 .01042 .01348 .00521 0 0 |
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Fe3 2/3 1/3 .002517 .01706 .01755 .01755 .01608 .00877 0 0 |
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S .244517 .414763 .122984 .01394 .01348 .01082 .01620 .00508 -.00077 -.00228 |
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O1 .31821 .34525 .09071 .02331 .0195 .0187 .0328 .01033 -.0003 -.0094 |
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O2 .10820 .31058 .15487 .02144 .0170 .0170 .0235 .00338 .0030 -.0002 |
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O3 .21931 .49404 .06011 .02054 .0219 .0182 .0189 .00809 -.0036 .0013 |
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O4 .33546 .51568 .18451 .01702 .0182 .0150 .0181 .00852 -.0042 -.00564 |
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OW1 .16438 .06998 .06151 .02145 .0201 .0150 .0278 .00764 -.0087 -.0017 |
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OW2 .44923 .11635 .20975 .0308 .0290 .0259 .0317 .0094 .0029 -.0030 |
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OW3 .57172 .16237 .07102 .02932 .0388 .0275 .0275 .02090 .0137 .0098 |
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H11 .1831 .0150 .0869 .063 |
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H12 .2194 .1551 .0745 .050 |
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H21 .3735 .0379 .2063 .040 |
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H22a .5162 .1104 .2314 .5 .056 |
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H22b .4202 .1623 .2356 .5 .075 |
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H31 .5968 .1011 .0728 .055 |
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H32 .5318 .1471 .1152 .063 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Coquimbite |
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Demartin F, Castellano C, Gramaccioli C M, Campostrini I |
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The Canadian Mineralogist 48 (2010) 323-333 |
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Aluminum-for-iron substitution, hydrogen bonding, |
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and a novel structure-type in coquimbite-like minerals |
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Note: sample vulc1 |
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Locality: Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy |
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_database_code_amcsd 0006336 |
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10.9100 10.9100 17.0625 90 90 120 P-31c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al1 0 0 0 .01276 .01039 .01039 .0175 .00520 0 0 |
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Fe2 1/3 2/3 .25 .01068 .00999 .00999 .01206 .00500 0 0 |
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Fe3 2/3 1/3 .002502 .01723 .01792 .01792 .01584 .00896 0 0 |
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S .244618 .414813 .122883 .01328 .01313 .01027 .01524 .00495 -.00073 .0241 |
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O1 .31831 .34528 .09069 .02288 .0198 .0181 .0321 .01051 -.0001 -.0099 |
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O2 .10784 .31042 .15472 .02127 .0165 .0175 .0230 .00328 .0032 -.0003 |
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O3 .21952 .49428 .06010 .02057 .0212 .0194 .0183 .00812 -.0044 .0012 |
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O4 .33561 .51557 .18440 .01649 .0180 .0146 .0179 .00896 -.0040 -.0055 |
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OW1 .16433 .06986 .06158 .02104 .0198 .0141 .0280 .00756 -.0084 -.0016 |
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OW2 .44934 .11625 .20976 .0307 .0292 .0263 .0308 .0095 .0034 -.0022 |
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OW3 .57197 .16249 .07096 .02909 .0386 .0275 .0276 .02129 .0136 .0100 |
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H11 .1828 .0143 .0866 .063 |
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H12 .2182 .1551 .0749 .058 |
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H21 .3721 .0379 .2081 .042 |
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H22a .5170 .1125 .2319 .5 .041 |
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H22b .4203 .1621 .2362 .5 .090 |
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H31 .5964 .1003 .0732 .052 |
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H32 .5298 .1448 .1145 .067 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Aluminocoquimbite |
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Demartin F, Castellano C, Gramaccioli C M, Campostrini I |
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The Canadian Mineralogist 48 (2010) 323-333 |
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Aluminum-for-iron substitution, hydrogen bonding, |
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and a novel structure-type in coquimbite-like minerals |
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Note: sample vulc2 |
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Locality: Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy |
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_database_code_amcsd 0006337 |
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10.7065 10.7065 17.3077 90 90 120 P-31c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 0 0 0 .01458 .01610 .01610 .0115 .00805 0 0 |
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Fe2 0 0 .25 .01099 .01102 .01102 .01092 .00551 0 0 |
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Al3 2/3 1/3 -.00824 .01503 .0127 .0127 .0196 .00636 0 0 |
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S .25531 .16880 .124832 .01293 .01124 .01361 .01375 .00607 .00157 .00182 |
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O1 .17500 .06030 .06406 .0191 .0186 .0233 .0161 .0110 -.0024 -.0042 |
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O2 .36509 .14054 .15622 .0203 .0175 .0252 .0217 .0132 -.0015 .0023 |
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O3 .32365 .31459 .09212 .0220 .0188 .0174 .0297 .0091 .0088 .0099 |
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O4 .15347 .15841 .18631 .01637 .0153 .0158 .0161 .0062 .0050 .0010 |
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OW1 .56588 .16639 .05370 .0214 .0192 .0197 .0279 .0118 .0062 .0075 |
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OW2 .45162 .33483 .79333 .0299 .0246 .0331 .0326 .0147 .0019 .0042 |
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OW3 .50030 .26571 -.06857 .0230 .0190 .0182 .0276 .0062 -.0064 .0010 |
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H11 .508 .159 .0888 .049 |
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H12 .610 .121 .0659 .051 |
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H21 .378 .345 .7951 .055 |
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H22a .511 .403 .765 .5 .039 |
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H22b .438 .266 .765 .5 .043 |
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H31 .491 .295 -.1129 .051 |
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H32 .435 .1770 -.0672 .070 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Cossaite |
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Demartin F, Gramaccioli C M, Campostrini I, Castellano C |
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Mineralogical Magazine 75 (2011) 2847-2855 |
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Cossaite, (Mg0.5,_)Al6(SO4)6(HSO4)F6*36H2O, a new mineral |
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from La Fossa crater, Vulcano, Aeolian Islands, Italy |
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Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy |
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Note: H atom in HSO4 group was not located |
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_database_code_amcsd 0018525 |
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22.010 22.010 9.238 90 90 120 R-3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg 1/3 2/3 7/6 .5 .0840 .0455 .0455 .161 .0228 0 0 |
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Al .37501 .87307 .35346 .01662 .0141 .0188 .0161 .0075 -.0001 .0005 |
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S1 .21195 .95870 .16739 .01769 .0189 .0191 .0168 .0108 -.0022 -.0014 |
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S2 1/3 2/3 .69198 .5 .0211 .0195 .0195 .0241 .0098 0 0 |
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O1 .14732 .95419 .22260 .0351 .0236 .0408 .0463 .0202 -.0024 -.0154 |
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O2 .24997 .02178 .07647 .0380 .0471 .0205 .0273 .0026 -.0099 .0042 |
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O3 .19434 .89589 .08023 .0250 .0372 .0232 .0190 .0185 .0017 -.0032 |
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O4 .25714 .96364 .28903 .0287 .0318 .0483 .0164 .0279 -.0056 -.0053 |
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O5 1/3 2/3 .8511 .5 .0560 .0667 .0667 .0344 .0334 0 0 |
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O6 .30686 .71231 .6401 .5 .0349 .0359 .0337 .0431 .0233 .0044 .0063 |
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F .32848 .79736 .24892 .0319 .0272 .0239 .0378 .0078 .0023 -.0094 |
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Ow1 .45582 .90169 .23929 .0263 .0207 .0250 .0290 .0082 .0092 -.0016 |
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Ow2 .34841 .92446 .23172 .0272 .0369 .0428 .0160 .0304 .0021 .0043 |
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Ow3 .42288 .95598 .46392 .0241 .0280 .0224 .0163 .0085 -.0021 -.0017 |
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Ow4 .40817 .82981 .48384 .0368 .0262 .0502 .0410 .0242 .0059 .0229 |
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Ow5 .29490 .84390 .47033 .0258 .0178 .0326 .0215 .0086 .0052 .0006 |
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Wat6 .34139 .74857 .0290 .0382 .0480 .0469 .0315 .0326 -.0096 -.0120 |
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H1a .4606 .8681 .1844 .067 |
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H1b .4992 .9437 .241 .063 |
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H2a .3579 .9368 .1326 .106 |
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H2b .3107 .9327 .247 .095 |
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H3a .4316 .9653 .5639 .060 |
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H3b .4218 .9988 .454 .073 |
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H4a .3722 .7927 .5360 .110 |
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H4b .4516 .8311 .474 .121 |
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H5a .2577 .7973 .461 .054 |
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H5b .2925 .8632 .5596 .057 |
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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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