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Marialite |
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Papike J J, Zoltai T |
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American Mineralogist 50 (1965) 641-655 |
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The crystal structure of a marialite scapolite |
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_database_code_amcsd 0000134 |
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12.060 12.060 7.572 90 90 90 I4/m |
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atom x y z occ Biso |
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Na .1340 .2113 0 .79 2.65 |
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Ca .1340 .2113 0 .19 2.65 |
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K .1340 .2113 0 .02 2.65 |
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Si1 .3388 .4104 0 .82 |
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Si2 .3374 .0851 .2060 .55 .76 |
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Al2 .3374 .0851 .2060 .46 .76 |
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O1 .4587 .3483 0 1.60 |
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O2 .3066 .1206 0 2.14 |
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O3 .0517 .3500 .2148 1.55 |
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O4 .2293 .1289 .3281 1.37 |
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Cl 0 0 0 .95 |
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Hematite |
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Blake R L, Hessevick R E, Zoltai T, Finger L W |
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American Mineralogist 51 (1966) 123-129 |
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Refinement of the hematite structure |
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_database_code_amcsd 0000143 |
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5.038 5.038 13.772 90 90 120 R-3c |
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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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Fe 0 0 .3553 .0080 .0080 .00029 .0040 0 0 |
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O .3059 0 1/4 .0068 .0083 .00046 .0042 .00058 .0012 |
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Prehnite |
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Papike J J, Zoltai T |
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American Mineralogist 52 (1967) 974-984 |
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Ordering of tetrahedral aluminium in prehnite, Ca2(Al,Fe)[Si3AlO10](OH)2 |
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_database_code_amcsd 0000157 |
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4.646 5.483 18.486 90 90 90 Pncm |
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atom x y z occ Biso |
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Ca 0 .5 .0992 .41 |
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Al 0 0 0 .26 |
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Si1 .5 0 .1195 .25 |
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Si2 .1895 .25 .25 .5 .20 |
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Al2 .1895 .25 .25 .5 .20 |
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O1 .7511 .1323 .0739 .45 |
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O2 .3686 .2130 .1716 .59 |
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O3 0 0 .2687 1.55 |
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OH .2054 .3018 0 .68 |
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Glauberite |
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Araki T, Zoltai T |
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American Mineralogist 52 (1967) 1272-1277 |
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Refinement of the crystal structure of a glauberite |
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Locality: Imperial County, California, USA |
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_database_code_amcsd 0000158 |
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10.129 8.306 8.533 90 112.19 90 C2/c |
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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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Ca .5 .4356 .25 .00080 .00053 .00181 0 -.00010 0 |
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Na .1371 .4445 .4394 .00332 .00675 .00490 .00031 .00056 -.00355 |
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S .1856 .2143 .1888 .00087 .00071 .00110 -.00052 .00046 -.00014 |
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O1 .1252 .0894 .0583 .00417 .00198 .00377 -.00123 .00048 -.00065 |
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O2 .1616 .1633 .3399 .00457 .00335 .00227 -.00055 .00258 .00075 |
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O3 .3400 .2294 .2303 .00403 .00423 .00808 -.00177 .00371 .00079 |
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O4 .1134 .3697 .1325 .00316 .00120 .00532 .00134 .00134 .00188 |
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Augelite |
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Araki T, Finney J J, Zoltai T |
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American Mineralogist 53 (1968) 1096-1103 |
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The crystal structure of augelite |
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_database_code_amcsd 0000177 |
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13.124 7.988 5.066 90 112.25 90 C2/m |
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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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Al1 0 .1989 0 .00095 .00136 .00574 0 .00144 0 |
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Al2 .1889 0 .9792 .00074 .00186 .00238 0 .00064 0 |
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P .3528 0 .6278 .00056 .00126 .00108 0 .00041 0 |
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O1 .2576 0 .7322 .00137 .00464 .00627 0 .00173 0 |
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O2 .3038 0 .3003 .00126 .01027 .00267 0 .00078 0 |
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O3 .4215 .1563 .7170 .00280 .00469 .02054 -.00230 .00510 -.00650 |
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OH1 .0853 0 .1980 .00126 .00284 .00367 0 .00057 0 |
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OH2 .1071 .1813 .8431 .00163 .00273 .01080 0.00051 .00266 0.00145 |
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Hanksite |
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Araki T, Zoltai T |
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American Mineralogist 58 (1973) 799-801 |
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The crystal structure of hanksite |
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_database_code_amcsd 0000383 |
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10.465 10.465 21.191 90 90 120 P6_3/m |
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atom x y z Biso |
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K 0 0 0 1.779 |
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Na1 .5 0 0 1.576 |
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Na2 2/3 1/3 .37571 1.819 |
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Na3 0 0 .32652 1.656 |
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Na4 .34676 .14670 .25 2.114 |
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Na5 .17876 .36113 .42571 1.889 |
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Na6 .52262 .05337 .66098 1.760 |
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C 2/3 1/3 .56951 1.041 |
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S1 .20851 .35679 .25 1.175 |
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S2 .33869 .16831 .40910 1.007 |
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O1 .59560 .40349 .56988 1.374 |
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O2 .35590 .36881 .25 1.936 |
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O3 .09251 .20129 .25 1.877 |
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O4 .19799 .43019 .30711 2.457 |
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O5 .38977 .11345 .35672 2.017 |
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O6 .19609 .15537 .39408 1.959 |
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O7 .44786 .32368 .41970 1.950 |
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O8 .32292 .08012 .46573 1.871 |
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Cl 2/3 1/3 .25 2.435 |
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Carnallite |
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Schlemper E O, Sen Gupta P K, Zoltai T |
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American Mineralogist 70 (1985) 1309-1313 |
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Refinement of the structure of carnallite, Mg(H2O)6KCl3 |
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_database_code_amcsd 0001005 |
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16.119 22.472 9.551 90 90 90 Pnna |
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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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K1 .25 0 .2486 3.46 .00329 .00181 .00901 -.00006 0 0 |
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K2 .08860 .15668 .74995 3.29 .00350 .00146 .00893 .00004 -.00014 .00012 |
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Mg1 .25657 .25 .25 1.87 .00179 .00107 .00433 0 0 -.00009 |
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Mg2 .42094 .08981 .74770 1.89 .00182 .00110 .00416 -.00000 -.00022 -.00008 |
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Cl1 .23939 .25 .75 2.82 .00265 .00166 .00638 0 0 -.00052 |
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Cl2 .16583 .07525 .98526 2.86 .00282 .00152 .00704 -.00034 .00035 -.00045 |
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Cl3 .16928 .08113 .48834 2.89 .00283 .00158 .00690 -.00027 -.00063 .00045 |
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Cl4 .41462 .08176 .25235 3.04 .00347 .00158 .00627 .00026 -.00065 -.00048 |
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Cl5 .01987 .24957 .97686 2.94 .00260 .00193 .00608 -.00000 -.00037 .00025 |
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O1 .1308 .25 .25 3.54 .00183 .00326 .00575 0 0 .00023 |
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O2 .3834 .25 .25 3.15 .00163 .00267 .00630 0 0 -.00034 |
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O3 .2554 .20704 .4384 3.13 .00443 .00149 .00479 -.00038 .00006 .00017 |
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O4 .2673 .16936 .1506 3.57 .00321 .00156 .01156 .00042 -.00209 -.00177 |
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O5 .4466 .01041 .6500 3.39 .00318 .00145 .01079 .00046 -.00185 -.00166 |
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O6 .2967 .07117 .7349 3.41 .00200 .00282 .00679 -.00041 -.00021 -.00014 |
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O7 .4259 .04662 .9354 3.26 .00469 .00155 .00479 -.00058 -.00053 .00012 |
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O8 .3956 .16912 .8444 3.62 .00289 .00159 .01268 .00044 -.00212 -.00174 |
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O9 .5448 .10769 .7631 3.32 .00205 .00277 .00622 -.00004 -.00030 .00019 |
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O10 .4179 .13155 .5580 3.48 .00510 .00152 .00567 -.00040 -.00073 .00034 |
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H1 .604 .250 .679 4.1 |
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H2 .412 .251 .313 4.6 |
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H13 .737 .173 .543 4.3 |
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H23 .250 .222 .505 4.3 |
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H14 .734 .348 .587 4.4 |
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H24 .303 .345 .335 3.9 |
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H15 .514 .009 .326 5.1 |
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H25 .417 .994 .606 3.2 |
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H16 .768 .072 .345 5.5 |
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H26 .264 .434 .682 9 |
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H17 .399 .490 .568 7.2 |
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H27 .422 .442 .500 2.9 |
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H18 .359 .317 .673 3.5 |
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H28 .429 .311 .623 4.3 |
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H19 .565 .401 .679 2.9 |
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H29 .573 .104 .695 5.3 |
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H110 .438 .160 .561 4.7 |
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H210 .411 .115 .475 8 |
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Wavellite |
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Araki T, Zoltai T |
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Zeitschrift fur Kristallographie 127 (1968) 21-33 |
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The crystal structure of wavellite |
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Locality: Montgomery County, Arkansas, USA |
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_database_code_amcsd 0010659 |
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9.621 17.3630 6.994 90 90 90 Pcmn |
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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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Al1 .22384 .25 .12326 .684 .00219 .00052 .00316 0 .00070 0 |
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Al2 .75605 .01638 .14186 .371 .00088 .00045 .00124 -.00002 .00039 .00001 |
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P .06061 .09221 .10399 .425 .00139 .00051 .00078 -.00005 -.00027 -.00013 |
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O1 .90525 .08349 .06432 .904 .00282 .00102 .00227 -.00021 -.00143 .00052 |
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O2 .08916 .17642 .15555 1.242 .00323 .00081 .00796 -.00053 .00093 -.00084 |
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O3 .10095 .04183 .27355 1.011 .00272 .00122 .00285 .00001 .00056 .00016 |
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O4 .36037 .07246 .42258 .989 .00358 .00098 .00234 -.00010 .00099 .00081 |
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OH1 .27997 .25 .36925 .777 .00210 .00062 .00415 0 .00102 0 |
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OH2 .82173 .01851 .39490 1.045 .00245 .00099 .00530 -.00024 -.00085 .00020 |
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Wat1 .37060 .17055 .09551 2.237 .00438 .00205 .01337 .00057 -.00106 -.00038 |
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Wat2 .64979 .11144 .19740 1.395 .00457 .00133 .00455 .00074 .00042 .00008 |
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Wat31 .81314 .25 .23453 .5 5.575 .01660 .00239 .03935 0 .00309 0 |
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Wat32 .78308 .25 .11326 .5 4.856 .01644 .00147 .03432 0 .00994 0 |
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Coesite |
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Araki T, Zoltai T |
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Zeitschrift fur Kristallographie 129 (1969) 381-387 |
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Refinement of a coesite structure |
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Locality: synthetic |
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_database_code_amcsd 0010692 |
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7.173 12.328 7.175 90 120.00 90 C2/c |
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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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Si1 .3590 .3916 .4274 .00187 .00033 .00125 -.00013 .00050 -.00038 |
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Si2 .4934 .1577 .4596 .00238 .00048 .00276 .00042 .00158 -.00002 |
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O1 0 0 0 .00132 .00074 .00523 -.00011 .00060 .00088 |
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O2 .5 .1172 .25 .00409 .00108 .00574 0 .00083 0 |
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O3 .2670 .1238 .4418 .00434 .00128 .00402 .00079 .00110 -.00009 |
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O4 .1891 .3964 .1755 .00680 .00170 .00204 -.00055 .00153 -.00029 |
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O5 .4807 .2882 .0212 .00460 .00059 .01109 -.00008 .00331 -.00024 |
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|
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Babingtonite |
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Araki T, Zoltai T |
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Zeitschrift fur Kristallographie 135 (1972) 355-373 |
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Crystal structure of babingtonite |
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Locality: Yakuki mine, Japan |
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_database_code_amcsd 0010730 |
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7.509 11.697 6.719 91.433 93.886 104.255 P-1 |
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atom x y z occ Biso |
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Ca1 .78195 .94185 .14246 .828 |
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Ca2 .23789 .52034 .30414 .696 |
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Fe2+ .59363 .64411 .06137 .8561 .495 |
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Fe3+ .04655 .23532 .18443 .560 |
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Si1 .28767 .05351 .34126 .579 |
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Si2 .46011 .31355 .42474 .522 |
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Si3 .80613 .44506 .20977 .496 |
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Si4 .98773 .71336 .30999 .523 |
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Si5 .32721 .83592 .10650 .582 |
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O1 .19767 .98774 .53409 1.059 |
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O2 .13003 .08047 .18484 .700 |
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O3 .43302 .17111 .43607 .887 |
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O4 .31691 .33841 .24601 .718 |
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O5 .55045 .62029 .36622 .740 |
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O6 .67737 .37087 .37284 .754 |
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O7 .96850 .38455 .15858 .751 |
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O8 .67837 .47453 .02701 .687 |
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O9 .92555 .56897 .33717 .687 |
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O10 .87215 .75533 .12528 .755 |
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O11 .02110 .22100 .47837 .892 |
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O12 .20394 .73700 .24969 .773 |
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O13 .50958 .79949 .05626 .889 |
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O14 .80576 .14201 .08167 .814 |
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O15 .39447 .96755 .22562 .908 |
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|
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|
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