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Cordierite |
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Cohen J P, Ross F K, Gibbs G V |
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American Mineralogist 62 (1977) 67-78 |
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An X-Ray and neutron diffraction study of hydrous low cordierite |
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_database_code_amcsd 0000556 |
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17.079 9.730 9.356 90 90 90 Cccm |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si11 .25 .25 .2507 .559 .00052 .00109 .00148 0.00013 0 0 |
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Al11 .25 .25 .2507 .441 .00052 .00109 .00148 0.00013 0 0 |
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Si16 0 .5 .25 .559 .00043 .00202 .00174 0 0 0 |
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Al16 0 .5 .25 .441 .00043 .00202 .00174 0 0 0 |
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Si21 .1926 .0780 0 .559 .00033 .00104 .00201 0.00003 0 0 |
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Al21 .1926 .0780 0 .441 .00033 .00104 .00201 0.00003 0 0 |
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Si26 .0508 .3081 0 .559 .00039 .00124 .00154 0.00002 0 0 |
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Al26 .0508 .3081 0 .441 .00039 .00124 .00154 0.00002 0 0 |
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Si23 -.1352 .2372 0 .559 .00038 .00119 .00168 0.00009 0 0 |
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Al23 -.1352 .2372 0 .441 .00038 .00119 .00168 0.00009 0 0 |
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Mg .1626 .5 .25 .955 .00038 .00165 .00212 0 0 0 |
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Fe .1626 .5 .25 .040 .00038 .00165 .00212 0 0 0 |
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Mn .1626 .5 .25 .005 .00038 .00165 .00212 0 0 0.00005 |
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Na 0 0 0 .050 5.0 |
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K 0 0 0 .020 5.0 |
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Ca 0 0 0 .020 5.0 |
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H1 -.0029 -.0412 .2397 .140 5.0 |
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H2 .0174 .0833 .3050 .140 5.0 |
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O11 .2473 .1028 .1422 .00073 .00160 .00253 0.00010 -.00032 -.00013 |
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O16 .0623 .4161 .1512 .00052 .00214 .00231 0.00009 -.00007 -.00075 |
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O13 -.1733 .3103 .1416 .00065 .00206 .00231 -.00017 0.00027 -.00061 |
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O21 .1222 .1844 0 .00070 .00242 .00437 0.00061 0 0 |
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O26 -.0432 .2478 0 .00041 .00336 .00410 -.00026 0 0 |
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O23 -.1646 .0796 0 .00093 .00133 .00421 -.00032 0 0 |
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OW .027 0 .25 .280 9.8 |
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Cordierite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
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American Mineralogist 64 (1979) 337-351 |
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High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
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White Well, T = 375 C |
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_database_code_amcsd 0000706 |
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17.113 9.741 9.358 90 90 90 Cccm |
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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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Mg .1622 .5 .25 .955 .00075 .00259 .00436 0 0 .00010 |
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Fe .1622 .5 .25 .045 .00075 .00259 .00436 0 0 .00010 |
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Al11 .25 .25 .2500 .00093 .00224 .00272 .00022 0 0 |
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Si16 0 .5 .25 .00060 .00245 .00228 0 0 0 |
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Si21 .1920 .0783 0 .00060 .00155 .00239 .00011 0 0 |
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Al26 .0506 .3076 0 .00062 .00220 .00268 .00021 0 0 |
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Si23 -.1351 .2369 0 .00057 .00176 .00247 -.00014 0 0 |
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O11 .2470 .1036 .1407 .00137 .00277 .00308 .00024 -.00040 -.00068 |
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O16 .0620 .4166 .1512 .00090 .00376 .00331 .00024 -.00016 -.00150 |
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O13 -.1736 .3090 .1418 .00111 .00342 .00285 -.00026 .00036 -.00090 |
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O21 .1220 .1846 0 .00135 .00368 .00718 .00133 0 0 |
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O26 -.0434 .2478 0 .00069 .00594 .00711 -.00031 0 0 |
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O23 -.1641 .0793 0 .00163 .00189 .00779 -.00076 0 0 |
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Cordierite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
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American Mineralogist 64 (1979) 337-351 |
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High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
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White Well, T = 775 C |
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_database_code_amcsd 0000707 |
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17.149 9.759 9.352 90 90 90 Cccm |
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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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Mg .1626 .5 .25 .955 .00109 .00385 .00655 0 0 .00030 |
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Fe .1626 .5 .25 .045 .00109 .00385 .00655 0 0 .00030 |
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Al11 .25 .25 .25 .00125 .00363 .00429 .00035 0 0 |
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Si16 0 .5 .25 .00088 .00352 .00342 0 0 0 |
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Si21 .1917 .0785 0 .00087 .00240 .00373 .00013 0 0 |
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Al26 .0500 .3070 0 .00091 .00335 .00382 .00027 0 0 |
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Si23 -.1347 .2363 0 .00086 .00273 .00340 -.00040 0 0 |
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O11 .2468 .1042 .1398 .00217 .00414 .00450 .00016 -.00122 -.00095 |
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O16 .0619 .4159 .1510 .00122 .00550 .00545 .00023 -.00073 -.00234 |
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O13 -.1734 .3082 .1422 .00179 .00501 .00549 -.00055 .00095 -.00140 |
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O21 .1216 .1843 0 .00165 .00615 .01206 .00217 0 0 |
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O26 -.0438 .2484 0 .00122 .00883 .00875 -.00014 0 0 |
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O23 -.1630 .0778 0 .00243 .00298 .00850 -.00155 0 0 |
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| |
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Cordierite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
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American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
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White Well, T = 24 C afer heating. |
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_database_code_amcsd 0000708 |
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17.119 9.746 9.361 90 90 90 Cccm |
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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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Mg .1624 .5 .25 .955 .00044 .00122 .00225 0 0 0 |
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Fe .1624 .5 .25 .045 .00044 .00122 .00225 0 0 0 |
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Al11 .25 .25 .2502 .00051 .00106 .00174 .00015 0 0 |
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Si16 0 .5 .25 .00033 .00170 .00135 0 0 0 |
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Si21 .1924 .0778 0 .00032 .00091 .00167 .00001 0 0 |
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Al26 .0508 .3079 0 .00032 .00124 .00153 .00005 0 0 |
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Si23 -.1352 .2374 0 .00023 .00133 .00141 -.00013 0 0 |
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O11 .2473 .1034 .1409 .00066 .00282 .00153 .00003 -.00031 -.00011 |
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O16 .0623 .4166 .1513 .00057 .00215 .00198 -.00003 -.00010 -.00072 |
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O13 -.1733 .3102 .1414 .00060 .00174 .00209 -.00020 .00021 -.00039 |
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O21 .1222 .1844 0 .00073 .00178 .00401 .00061 0 0 |
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O26 -.0432 .2487 0 .00058 .00261 .00360 -.00033 0 0 |
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O23 -.1646 .0803 0 .00088 .00140 .00412 -.00002 0 0 |
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Sekaninaite |
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Hochella M F, Brown G E, Ross F K, Gibbs G V |
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American Mineralogist 64 (1979) 337-351 |
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High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
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Dolni Bory, T = 24 C |
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_database_code_amcsd 0000709 |
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17.230 9.835 9.314 90 90 90 Cccm |
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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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Mg .1632 .5 .25 .17 .00047 .00119 .00162 0 0 .00012 |
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Fe .1632 .5 .25 .83 .00047 .00119 .00162 0 0 .00012 |
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Al11 .25 .25 .2502 .00041 .00104 .00064 .00014 0 0 |
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Si16 0 .5 .25 .00031 .00122 .00044 0 0 0 |
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Si21 .1901 .0794 0 .00037 .00038 .00064 .00012 0 0 |
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Al26 .0501 .3076 0 .00033 .00064 .00069 .00013 0 0 |
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Si23 -.1347 .2343 0 .00034 .00043 .00073 -.00022 0 0 |
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O11 .2442 .1052 .1415 .00069 .00129 .00093 -.00015 -.00044 -.00034 |
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O16 .0611 .4144 .1522 .00070 .00207 .00134 .00030 .00023 -.00058 |
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O13 -.1729 .3053 .1428 .00080 .00186 .00094 -.00021 .00003 -.00084 |
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O21 .1188 .1822 0 .00072 .00176 .00404 .00066 0 0 |
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O26 -.0435 .2449 0 .00040 .00363 .00494 -.00016 0 0 |
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O23 -.1615 .0778 0 .00090 .00101 .00382 .00007 0 0 |
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Sekaninaite |
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Hochella M F, Brown G E, Ross F K, Gibbs G V |
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American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
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Dolni Bory, T = 375 C |
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_database_code_amcsd 0000710 |
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17.258 9.847 9.328 90 90 90 Cccm |
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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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Mg .1632 .5 .25 .17 .00080 .00256 .00402 0 0 .00010 |
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Fe .1632 .5 .25 .83 .00080 .00256 .00402 0 0 .00010 |
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Al11 .25 .25 .2501 .00094 .00208 .00104 .00038 0 0 |
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Si16 0 .5 .25 .00017 .00219 .00144 0 0 0 |
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Si21 .1894 .0795 0 .00065 .00144 .00117 .00004 0 0 |
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Al26 .0499 .3077 0 .00043 .00162 .00208 .00039 0 0 |
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Si23 -.1350 .2344 0 .00059 .00151 .00140 -.00012 0 0 |
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O11 .2438 .1049 .1412 .00101 .00269 .00269 .00018 -.00080 -.00040 |
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O16 .0609 .4151 .1509 .00095 .00324 .00285 .00023 -.00018 -.00131 |
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O13 -.1729 .3049 .1427 .00065 .00454 .00254 -.00045 .00046 -.00025 |
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O21 .1200 .1833 0 .00137 .00270 .00702 .00109 0 0 |
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O26 -.0434 .2462 0 .00056 .00579 .00607 -.00107 0 0 |
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O23 -.1607 .0766 0 .00190 .00115 .00621 -.00069 0 0 |
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|
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|
Bertrandite |
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Downs J W, Ross F K |
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American Mineralogist 72 (1987) 979-983 |
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Neutron-diffraction study of bertrandite |
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Note: O2y has been corrected |
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_database_code_amcsd 0001126 |
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8.7135 15.268 4.5683 90 90 90 Cmc2_1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si .3251 .1141 .6540 .0103 .0030 .0090 -.0008 -.0004 .0000 |
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Be1 .1726 .05249 .1562 .0104 .0054 .0107 .0008 -.0007 -.0006 |
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Be2 .3264 .22023 .1509 .0126 .0059 .0111 .0003 -.0005 .0013 |
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H1 0 .2006 .4203 .0210 .0289 .0351 0 0 -.0176 |
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H2 .5 .3675 .4530 .0295 .0250 .0407 0 0 -.0153 |
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O1 .2899 .1243 0 .0136 .0042 .0096 -.0015 .0018 -.0005 |
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O2 .2095 .0430 .5065 .0126 .0053 .0101 -.0020 -.0012 .0003 |
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O3 .2938 .2091 .5012 .0153 .0047 .0099 .0015 -.006 .0005 |
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O4 .5 .0847 .5916 .0077 .0092 .0172 0 0 -.0027 |
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O5 .5 .2553 .0877 .0105 .0101 .0158 0 0 .0028 |
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O6 0 .0876 .0978 .0122 .0104 .0137 0 0 .0011 |
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Vesuvianite |
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Lager G A, Xie Q, Ross F K, Rossman G R, Armbruster T, Rotella F J, Schultz A J |
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The Canadian Mineralogist 37 (1999) 763-768 |
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Hydrogen-atom positions in P4/nnc vesuvianite |
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_database_code_amcsd 0005604 |
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15.533 15.533 11.785 90 90 90 *P4/nnc |
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.25 .25 .25 |
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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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CaX1 -.25 .25 .25 .0141 .0160 .0076 .0186 0 0 0 |
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CaX2 -.18912 .04467 .37925 .0122 .0092 .0081 .0194 .0010 -.0014 -.0004 |
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CaX3 -.10081 -.18092 .88893 .0225 .0123 .0116 .0436 .0042 -.0077 -.0057 |
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CaX4 -.25 -.25 .14809 .0213 .0160 .0162 .0320 0 0 0 |
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MgY1 -.25 -.25 .03866 .67 .0147 .0044 .0044 .0353 0 0 0 |
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FeY1 -.25 -.25 .03866 .33 .0147 .0044 .0044 .0353 0 0 0 |
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AlY2 0 0 0 .0070 .0034 .0037 .0139 .0017 .0007 .0029 |
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MgY3 -.11277 .1213 .12610 .25 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
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AlY3 -.11277 .1213 .12610 .59 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
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FeY3 -.11277 .1213 .12610 .14 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
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TiY3 -.11277 .1213 .12610 .02 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
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SiZ1 -.25 .25 0 .0049 .0049 .0049 .0050 0 0 0 |
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SiZ2 -.18061 .04075 .87166 .0078 .0053 .0037 .0143 -.0001 .0007 .0010 |
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SiZ3 -.08374 -.15045 .36392 .0087 .0073 .0039 .0149 .0011 .0029 -.0009 |
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O1 -.22076 .17280 .08532 .0097 .0097 .0042 .0151 .0006 -.0006 .0010 |
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O2 -.11709 .16033 .28020 .0101 .0060 .0078 .0166 -.0011 -.0030 .0001 |
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O3 -.04733 .22270 .07472 .0093 .0066 .0037 .0177 .0004 -.0008 -.0019 |
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O4 -.06106 .10596 .46961 .0093 .0072 .0037 .0171 .0007 -.0020 .0007 |
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O5 -.17072 .01384 .17913 .0125 .0081 .0100 .0193 .0051 .0005 -.0006 |
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O6 -.12029 -.27291 .05820 .0146 .0172 .0066 .0200 .0028 .0030 .0045 |
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O7 .05582 .17305 .32111 .0132 .0045 .0142 .0210 .0024 .0019 -.0011 |
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O8 -.06069 -.09109 .06732 .0096 .0043 .0057 .0189 .0000 .0028 .0015 |
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O9 -.14504 -.14504 .25 .0120 .0100 .0100 .0159 -.0056 -.0014 .0014 |
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O10 -.25 -.25 .86539 .0168 .0059 .0059 .0385 0 0 0 |
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O11 -.00309 .06136 .13598 .82 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
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F11 -.00309 .06136 .13598 .18 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
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H1 .45923 .48144 .30831 .1322 .1131 .2229 .0606 .1282 -.0302 -.0632 |
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H2 .25 .25 .28069 .0832 .0291 .0291 .1914 0 0 0 |
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|
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Hemimorphite |
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Hill R J, Gibbs G V, Ross F K, Williams J M |
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Zeitschrift fur Kristallographie 146 (1977) 241-259 |
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A neutron-diffraction study of hemimorphite |
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_database_code_amcsd 0010798 |
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8.367 10.73 5.115 90 90 90 Imm2 |
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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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Zn .2047 .1613 0 .0029 .0020 .0066 -.0005 -.0001 .0003 |
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Si 0 .1465 .5076 .0023 .0013 .0045 0 0 .0000 |
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O1 .1602 .2055 .6362 .0038 .0026 .0070 -.0017 -.0009 .0009 |
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O2 0 .1669 .1938 .0027 .0033 .0055 0 0 .0004 |
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O3 .3050 0 .0410 .0050 .0018 .0271 0 -.0030 0 |
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O4 0 0 .5912 .0054 .0010 .0124 0 0 0 |
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O5 .5 0 .5195 .0164 .0227 .0221 0 0 0 |
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H35 .3740 0 .1904 .0154 .0056 .0692 0 -.0224 0 |
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H53 .4256 0 .6432 .0247 .0247 .1163 0 .0102 0 |
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|
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|
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