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Coquimbite |
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Fang J H, Robinson P D |
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American Mineralogist 55 (1970) 1534-1540 |
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Crystal structures and mineral chemistry of hydrated ferric sulfates. I. The |
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crystal structure of coquimbite |
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_database_code_amcsd 0000211 |
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10.922 10.922 17.084 90 90 120 P-31c |
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atom x y z occ Biso |
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Al 0 0 0 .9 1.07 |
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Fe 0 0 0 .1 1.07 |
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Fe1 .3333 .6667 .25 1.71 |
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Fe2 .6667 .3333 .0025 2.19 |
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S .2444 .4146 .1232 0.49 |
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O1 .3187 .3451 .0909 1.42 |
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O2 .1081 .3106 .1548 1.03 |
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O3 .2197 .4946 .0597 1.21 |
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O4 .3349 .5158 .1838 .74 |
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Wat1 .1645 .0698 .0622 1.18 |
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Wat2 .4485 .1153 .2101 1.71 |
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Wat3 .5720 .1616 .0720 1.70 |
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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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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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: 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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Coquimbite |
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Majzlan J, Navrotsky A, McCleskey R B, Alpers C N |
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European Journal of Mineralogy 18 (2006) 175-186 |
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Thermodynamic properties and crystal structure refinement of |
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ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5 |
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Locality: synthetic |
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_database_code_amcsd 0007144 |
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10.9153 10.9153 17.0770 90 90 120 P-31c |
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atom x y z occ Uiso |
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Fe1 0 0 0 .086 .0353 |
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Al1 0 0 0 .914 .0353 |
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Fe2 1/3 2/3 1/4 .0353 |
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Fe3 2/3 1/3 .0033 .928 .0353 |
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Al3 2/3 1/3 .0033 .072 .0353 |
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S .2451 .4145 .1225 .0339 |
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O1 .3191 .3452 .0918 .0401 |
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O2 .1056 .3076 .1552 .0401 |
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O3 .2235 .4942 .0587 .0401 |
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O4 .3360 .5145 .1833 .0401 |
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Wat5 .1653 .0702 .0635 .0401 |
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Wat6 .4512 .1187 .2122 .0401 |
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Wat7 .5698 .1613 .0737 .0401 |
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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 (permalink) |
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Coquimbite |
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Yang Z, Giester G |
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European Journal of Mineralogy 30 (2018) 849-858 |
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Structure refinements of coquimbite and paracoquimbite from the Hongshan Cu-Au deposit, NW China |
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Locality: Hongshan Cu-Au deposit, NW China |
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_database_code_amcsd 0021043 |
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10.9344 10.9344 17.090 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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Al 0 0 .0 .660 .0148 .0127 .0127 .0191 .00634 0 0 |
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Fe 0 0 .0 .340 .0148 .0127 .0127 .0191 .00634 0 0 |
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Fe1 1/3 2/3 .25 .969 .01180 .0111 .0111 .0133 .00554 0 0 |
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Al1 1/3 2/3 .25 .031 .01180 .0111 .0111 .0133 .00554 0 0 |
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Fe2 2/3 1/3 .00252 .966 .01692 .0178 .0178 .0151 .00892 0 0 |
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Al2 2/3 1/3 .00252 .034 .01692 .0178 .0178 .0151 .00892 0 0 |
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S .24478 .41509 .12311 .01538 .0152 .0127 .0174 .0063 -.00064 -.00202 |
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O1 .31837 .34508 .09143 .0247 .0218 .0194 .0337 .0110 -.0002 -.0089 |
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O2 .10834 .31138 .15505 .0230 .0192 .0186 .0251 .0050 .0032 .0005 |
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O3 .22010 .49412 .06001 .0224 .0228 .0201 .0213 .0084 -.0043 .0012 |
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O4 .33577 .51624 .18439 .0182 .0191 .0167 .0198 .0097 -.0043 -.0054 |
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OW1 .16739 .07062 .06237 .0246 .0250 .0161 .0316 .0094 -.0088 -.0017 |
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OW2 .4490 .1162 .21010 .0325 .0314 .0270 .0333 .0102 .0022 -.0024 |
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OW3 .5721 .1623 .07126 .0306 .0412 .0287 .0282 .0221 .0151 .0113 |
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H1A .218 .157 .0727 .037 |
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H1B .180 .024 .0917 .037 |
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H2A .374 .043 .206 .049 |
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H2B1 .510 .106 .238 .473 .049 |
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H2B2 .437 .179 .234 .527 .049 |
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H3A .594 .104 .071 .046 |
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H3B .533 .158 .116 .046 |
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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 (permalink) |
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