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Preisingerite |
 |
Bedlivy D, Mereiter K |
 |
American Mineralogist 67 (1982) 833-840 |
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Preisingerite, Bi3O(OH)(AsO4)2, a new species from San Juan Province, Argentina: |
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Its description and crystal structure |
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_database_code_amcsd 0000873 |
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9.993 7.404 6.937 87.82 115.01 111.07 P-1 |
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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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Bi1 .52327 .41421 .75230 1.04 .003881 .006294 .006056 .000654 .002826 .002169 |
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Bi2 .29838 .74044 .55549 1.00 .003418 .004694 .008247 .000915 .002969 .001993 |
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Bi3 .07735 .16090 .28045 1.40 .003881 .006881 .010759 -.000174 .002826 .001876 |
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As1 .6952 .0172 .9215 1.08 .003276 .005601 .008053 .001307 .002491 .001759 |
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As2 .0961 .3720 .7862 1.04 .002492 .004641 .008569 -.000174 .002059 .000528 |
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O1 .3777 .5382 .4759 1.4 |
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O2 .3066 .1549 .5579 1.3 |
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O3 .8590 .0275 .8943 1.4 |
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O4 .5569 -.2084 .8602 2.4 |
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O5 .6210 .1596 .7526 1.0 |
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O6 .7684 .1052 .1811 1.6 |
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O7 .2584 .5101 .7497 1.0 |
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O8 -.0468 .4637 .6902 1.0 |
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O9 .0209 .1498 .6362 1.2 |
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O10 .1695 .3727 .0506 1.6 |
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| |
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Eglestonite |
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Mereiter K, Zemann J, Hewat A W |
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American Mineralogist 77 (1992) 839-842 |
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Eglestonite, [Hg2]3Cl3O2H: Confirmation of the chemical formula by neutron |
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powder diffraction |
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sample SX examined by single-crystal X-ray diffraction |
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_database_code_amcsd 0001529 |
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16.036 16.036 16.036 90 90 90 Ia-3d |
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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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Hg .17220 .01354 .00911 .001011 .002994 .002693 .000039 .000165 .000117 |
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Cl .125 .36416 .88584 1.96 |
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O .0446 .0446 .0446 1.13 |
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| |
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Eglestonite |
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Mereiter K, Zemann J, Hewat A W |
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American Mineralogist 77 (1992) 839-842 |
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Eglestonite, (Hg2)3Cl3O2H: confirmation of the chemical formula by neutron |
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powder diffraction |
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sample SN examined by powder neutron diffraction |
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_database_code_amcsd 0001530 |
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16.036 16.036 16.036 90 90 90 Ia-3d |
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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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Hg .17229 .01331 .00910 .00087 .00294 .00254 -.00002 .00001 .00005 |
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Cl .125 .36352 .88648 1.50 |
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O .0449 .0449 .0449 1.12 |
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H .0069 .0069 .0069 .5 1.63 |
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| |
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Pretulite |
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Bernhard F, Walter F, Ettinger K, Taucher J, Mereiter K |
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American Mineralogist 83 (1998) 625-630 |
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Pretulite, ScPO4, a new scandium mineral from the Styrian and Lower Austrian |
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lazulite occurrences, Austria |
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_database_code_amcsd 0002010 |
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6.589 6.589 5.806 90 90 90 *I4_1/amd |
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0 -.25 .125 |
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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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Sc 0 .75 .125 .0052 .0052 .0037 0 0 0 |
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P 0 .25 .375 .0054 .0054 .0036 0 0 0 |
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O 0 .0700 .2067 .0108 .0062 .0052 0 0 -.0008 |
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Uralolite |
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Mereiter K, Niedermayr G, Walter F |
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European Journal of Mineralogy 6 (1994) 887-896 |
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Uralolite, Ca2Be4(PO4)3(OH)3*5H2O: new data and crystal structure |
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_database_code_amcsd 0006579 |
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6.550 16.005 15.969 90 101.64 90 P2_1/n |
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atom x y z Biso |
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Ca1 .8791 .0829 .0676 .95 |
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Ca2 .1154 .0830 .4378 1.11 |
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Be1 .2408 .2623 .1268 .8 |
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Be2 .5904 .1664 .1766 .8 |
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Be3 .4163 .1628 .3315 1.0 |
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Be4 .7678 .2647 .3855 1.0 |
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P1 .3128 .1152 .0320 .76 |
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P2 .6904 .1235 .4836 .79 |
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P3 .0062 .2184 .2570 .77 |
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O1 .1778 .1714 .0785 1.0 |
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O2 .5351 .1120 .0867 1.0 |
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O3 .3183 .1491 -.0572 1.1 |
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O4 .2103 .0302 .0247 1.2 |
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O5 .8303 .1809 .4400 .9 |
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O6 .4773 .1133 .4227 1.0 |
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O7 .6524 .1612 .5667 1.3 |
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O8 .8073 .0421 .4993 1.2 |
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O9 .1274 .2747 .2065 1.1 |
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O10 -.1531 .1647 .1958 1.1 |
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O11 .1605 .1605 .3149 1.0 |
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O12 -.0995 .2739 .3124 1.0 |
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OH1 .4921 .2588 .1621 1.0 |
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OH2 .5142 .2575 .3435 1.1 |
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OH3 .5038 .1187 .2537 1.2 |
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Wat1 .7727 .1717 -.0507 2.6 |
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Wat2 .9404 -.0333 .1684 2.5 |
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Wat3 .2414 .1299 .5838 1.7 |
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Wat4 -.1463 .0122 .3254 2.7 |
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Wat5 .1241 .4449 .2900 5.7 |
|
|
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| |
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Julienite |
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Mereiter K, Preisinger A |
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Acta Crystallographica B38 (1982) 1084-1088 |
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The structure of sodium tetraisothiocyanatocobaltate(II) octahydrate Na2[Co(NCS)4]*8H2O |
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Locality: synthetic |
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_database_code_amcsd 0009760 |
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18.941 19.209 5.460 90 91.64 90 P2_1/n |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .5575 .4986 .2579 .0580 .0479 .0402 -.0021 .0026 -.0010 |
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Na2 .4947 .0553 .2459 .0603 .0506 .0373 .0032 -.0003 .0019 |
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Co .2473 .2532 .4841 .0451 .0397 .0349 .0003 .0027 -.0006 |
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S1 .4225 .2717 -.1131 .0577 .0544 .0429 -.0091 .0102 -.0024 |
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S2 .2345 .4412 .0364 .0595 .0849 .0971 -.0073 .0118 -.0521 |
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S3 .0594 .2287 -.0960 .0724 .0551 .0503 -.0083 -.0149 .0136 |
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S4 .2654 .0812 .1001 .0685 .0605 .0480 .0068 .0050 .0219 |
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C1 .3671 .2670 .1065 3.4 |
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C2 .2344 .3800 .8366 3.4 |
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C3 .1208 .2382 .1150 3.1 |
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C4 .2598 .1347 .8668 3.5 |
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N1 .3278 .2623 .2657 3.2 |
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N2 .2358 .3361 .6914 3.9 |
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N3 .1631 .2429 .2683 3.7 |
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N4 .2565 .1747 .7126 3.4 |
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Wat1 .5409 .4296 .6164 3.4 |
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Wat2 .5442 .5704 -.1048 3.6 |
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Wat3 .6342 .5727 .4949 6.1 |
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Wat4 .6274 .4192 .0404 5.8 |
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Wat5 .4353 -.0513 .3872 3.7 |
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Wat6 .4206 .0347 -.1192 3.6 |
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Wat7 .4135 .1250 .4634 4.5 |
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Wat8 .5495 .1442 .0088 5.1 |
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|
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| |
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Rooseveltite |
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Bedlivy D, Mereiter K |
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Acta Crystallographica B38 (1982) 1559-1561 |
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Structure of alpha-BiAsO4 (rooseveltite) |
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Locality: synthetic |
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Note: AnisoU's from ICSD |
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_database_code_amcsd 0009764 |
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6.879 7.159 6.732 90 104.84 90 P2_1/n |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Bi .28164 .13373 .08411 .94 .0133 .0116 .0108 .0018 .0043 -.0009 |
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As .29886 .16251 .61232 .52 .0068 .0073 .0056 -.0004 .0014 .0001 |
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O1 .2618 .0011 .4279 .9 |
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O2 .3870 .3536 .5191 1.1 |
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O3 .4731 .1025 .8318 .9 |
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O4 .1090 .2074 .7199 1.1 |
|
|
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| |
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Rb2.74(NH4)2.26Fe3O(SO4)6.7H2O |
| |
Mereiter K |
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Acta Crystallographica C46 (1990) 972-976 |
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Structure of a triclinic rubidium ammonium |
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triaqua-u3-oxo-hexa-u-sulfato-triferrate(III) |
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tetrahydrate, Rb2.74(NH4)2.26Fe3O(SO4)6.7H2O |
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_database_code_amcsd 0010143 |
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9.783 9.586 18.389 95.30 93.19 118.12 P-1 |
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atom x y z occ Biso |
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RbA1 .35916 .72992 .75793 .73 2.43 |
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NHA1 .35916 .72992 .75793 .27 2.43 |
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RbA2 .37172 .70666 .52236 .58 2.62 |
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NHA2 .37172 .70666 .52236 .42 2.62 |
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RbA3 .66819 .89306 .02417 .57 2.69 |
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NHA3 .66819 .89306 .02417 .43 2.69 |
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RbA4 .00416 .24429 .55361 .53 3.43 |
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NHA4 .00416 .24429 .55361 .47 3.43 |
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RbA5 .21773 .52247 .99352 .33 3.15 |
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NHA5 .21773 .52247 .99352 .67 3.15 |
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Fe1 .11033 .63387 .23449 1.11 |
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Fe2 .49355 .76187 .24105 1.06 |
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Fe3 .24965 .38095 .25322 .97 |
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S1 .31758 .87852 .12749 1.32 |
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S2 .36355 .93433 .35230 1.22 |
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S3 .50115 .48737 .13360 1.31 |
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S4 .56483 .57588 .36289 1.29 |
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S5 -.04475 .28788 .13252 1.21 |
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S6 .01052 .40212 .36248 1.42 |
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O1 .1766 .7311 .1397 1.86 |
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O2 .4482 .9056 .1834 1.66 |
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O3 .2918 .0158 .1374 2.37 |
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O4 .3575 .8553 .0543 2.15 |
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O5 .2205 .8433 .2986 1.61 |
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O6 .4803 .8826 .3337 1.83 |
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O7 .4256 .1028 .3449 2.02 |
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O8 .3272 .9040 .4261 2.73 |
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O9 .5092 .6471 .1454 1.71 |
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O10 .4183 .3951 .1929 1.51 |
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O11 .6579 .5050 .1406 2.14 |
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O12 .4188 .4080 .0619 2.48 |
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O13 .6031 .6765 .3016 1.39 |
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O14 .4001 .4468 .3454 1.82 |
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O15 .6687 .5079 .3660 2.50 |
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O16 .5792 .6730 .4312 3.06 |
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O17 .0924 .2760 .1638 2.06 |
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O18 -.0414 .4338 .1704 2.45 |
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O19 -.1898 .1521 .1455 2.12 |
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O20 -.0373 .2991 .0549 2.91 |
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O21 .0788 .3179 .3178 1.84 |
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O22 .0148 .5323 .3230 2.72 |
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O23 -.1500 .2897 .3687 2.77 |
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O24 .0994 .4692 .4339 4.15 |
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O25 .2822 .5912 .2438 .95 |
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Wat26 .0675 .6944 .2258 2.34 |
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Wat27 .7187 .9368 .2375 2.50 |
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Wat28 .2205 .1509 .2596 1.49 |
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Wat29 .0501 .0669 .6760 3.26 |
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Wat30 .2014 .9892 .5744 3.50 |
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Wat31 .1847 .1828 .4438 6.22 |
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Wat32 .0585 .1326 .9354 11.11 |
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|
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Na3SbS4*9H2O |
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Mereiter K, Preisinger A, Guth H, Heger G, Hiebl K, Mikenda W |
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Zeitschrift fur Kristallographie 150 (1979) 215-229 |
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Hydrogen bonds in Schlippe's salt, Na3SbS4*9H2O and Na3SbS4*9D2O: |
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Diffraction and spectroscopic studies in the temperature range of |
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75K to 295 K |
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Note: sample at T = 105 K |
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_database_code_amcsd 0010815 |
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11.878 11.878 11.878 90 90 90 P2_13 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .29175 .29175 .29175 .72 .0091 .0091 .0091 0 0 0 |
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Na2 .44977 .44977 .44977 .66 .0083 .0083 .0083 0 0 0 |
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Na3 .60484 .60484 .60484 .66 .0084 .0084 .0084 0 0 0 |
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Sb .03840 .03840 .03840 .52 .0066 .0066 .0066 0 0 0 |
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S1 .92520 .92520 .92520 .79 .0100 .0100 .0100 0 0 0 |
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S2 .15051 .15032 .92169 .58 .0042 .0101 .0078 .0009 .0015 .0004 |
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O1 -.02558 .36670 .92586 .65 .0097 .0070 .0081 .0009 .0011 -.0010 |
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O2 .18500 .69551 .99234 .74 .0091 .0095 .0095 -.0011 .0000 -.0026 |
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O3 .10095 .25624 .33022 .82 .0083 .0093 .0137 .0012 .0007 .0006 |
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D1 .02305 .30139 .92029 1.73 .0242 .0170 .0247 .0073 .0010 -.0036 |
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D2 -.07450 .36616 .86074 1.54 .0208 .0216 .0160 -.0003 -.0055 -.0018 |
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D3 .25285 .66112 .02037 1.81 .0185 .0247 .0255 .0033 -.0055 -.0005 |
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D4 .16960 .75891 .04109 1.75 .0259 .0192 .0213 .0009 .0001 -.0057 |
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D5 .04849 .22898 .27438 2.17 .0227 .0306 .0292 -.0043 -.0081 .0050 |
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D6 .05965 .30799 .37455 2.84 .0363 .0207 .0509 .0055 .0206 -.0061 |
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|
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|
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Atelestite |
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Mereiter K, Preisinger A |
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Anzeiger der Osterreichische Akademie der Wissenschaften 123 (1986) 79-81 |
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Kristallstrukturdaten der wismutminerale atelestit, mixit und pucherit |
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Locality: Schneeberg, Saxony, Germany |
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_database_code_amcsd 0012025 |
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7.000 7.430 10.831 90 107.08 90 P2_1/c |
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atom x y z Biso |
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Bi1 .2507 .4193 .4733 .8 |
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Bi2 .4062 .8375 .6639 .9 |
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As1 .1319 .5709 .8314 .7 |
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O1 .502 .584 .603 .8 |
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OH2 .379 .244 .646 1.0 |
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O3 .194 .633 .698 1.2 |
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O4 .185 .732 .947 1.7 |
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O5 .270 .385 .889 1.3 |
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O6 -.113 .532 .779 1.4 |
|
|
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|
| |
|
Mixite |
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Mereiter K, Preisinger A |
| |
Anzeiger der Osterreichische Akademie der Wissenschaften 123 (1986) 79-81 |
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Kristallstrukturdaten der wismutminerale atelestit, mixit und pucherit |
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Locality: Tintic, Utah, USA |
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_database_code_amcsd 0012026 |
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13.646 13.646 5.920 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Bi 2/3 1/3 .75 .66 1.1 |
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Ca 2/3 1/3 .75 .34 1.1 |
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Cu .4138 .0982 .4975 1.0 |
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As .6554 .1486 .25 .7 |
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O1 .800 .214 .25 1.0 |
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O2 .612 .008 .25 1.1 |
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O3 .605 .1767 .483 1.1 |
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OH4 .369 -.007 .25 1.1 |
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OH5 .438 .195 .75 1.7 |
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Wat6 .112 -.047 .75 22.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pucherite |
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Mereiter K, Preisinger A |
| |
Anzeiger der Osterreichische Akademie der Wissenschaften 123 (1986) 79-81 |
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Kristallstrukturdaten der wismutminerale atelestit, mixit und pucherit |
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Locality: Schneeberg, Saxony, Germany |
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_database_code_amcsd 0012027 |
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5.319 5.050 12.011 90 90 90 Pnca |
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atom x y z Biso |
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Bi .25 0 .11045 1.2 |
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V .25 0 .39396 .8 |
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O1 -.0839 -.2434 .0366 1.3 |
|
O2 -.0438 .3585 .1919 1.4 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Herbertsmithite |
| |
Braithwaite R S W, Mereiter K, Paar W H, Clark A M |
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Mineralogical Magazine 68 (2004) 527-539 |
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Herbertsmithite, Cu3Zn(OH)6Cl2, a new species and the definition of paratacamite |
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Locality: Generosa mine, Sierra Gorda, Chile |
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_database_code_amcsd 0014573 |
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6.834 6.834 14.075 90 90 120 R-3 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn 0 0 .5 .0114 .0114 .0067 .0057 0 0 |
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Cu .5 0 0 .0081 .0076 .0109 .0038 .0011 .0023 |
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O .2056 -.2056 .0612 .0099 .0099 .0133 .0053 .0007 -.0007 |
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Cl 0 0 .1943 .0144 .0144 .0107 .0072 0 0 |
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H .1375 -.1375 .0862 .0400 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Herbertsmithite |
| |
Braithwaite R S W, Mereiter K, Paar W H, Clark A M |
|
Mineralogical Magazine 68 (2004) 527-539 |
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Herbertsmithite, Cu3Zn(OH)6Cl2, a new species and the definition of paratacamite |
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Locality: Mina Los Tres Presidentes, Sierra Gorda, Chile |
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_database_code_amcsd 0014574 |
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6.834 6.834 14.075 90 90 120 R-3 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn 0 0 0 .0114 .0114 .0067 .0057 0 0 |
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Cu2 .5 0 0 .0081 .0076 .0109 .0038 .0011 .0023 |
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O .2056 -.2056 .0612 .0099 .0099 .0133 .0053 .0007 -.0007 |
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Cl 0 0 .1943 .0144 .0144 .0107 .0072 0 0 |
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H .1375 -.1375 .0862 .0400 |
|
|
| Download AMC data (View Text File)
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|
| |
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Langbeinite |
|
Mereiter K |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1979 (1979) 182-188 |
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Refinement of the crystal structure of langbeinite, K2Mg2(SO4)3 |
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Locality: the Harmstorf deposit, Werratal, Hessen, Germany |
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_database_code_amcsd 0017885 |
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9.919 9.919 9.919 90 90 90 P2_13 |
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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 .06673 .06673 .06673 .149 .000379 .000379 .000379 -.000033 -.000033 -.000033 |
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K2 .29822 .29822 .29822 .168 .000427 .000427 .000427 .000015 .000015 .000015 |
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Mg1 .58508 .58508 .58508 .065 .000165 .000165 .000165 -.000013 -.000013 -.000013 |
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Mg2 .84902 .84902 .84902 .066 .000168 .000168 .000168 .000000 .000000 .000000 |
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S .62557 .46596 .26784 .052 .000132 .000127 .000137 .000023 .000013 .000000 |
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O1 .65193 .50333 .40751 .155 .000501 .000440 .000241 .000064 -.000069 -.000158 |
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O2 .75011 .48499 .19096 .183 .000346 .000516 .000536 .000046 .000305 .000066 |
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O3 .57957 .32559 .25888 .132 .000384 .000158 .000470 -.000074 -.000145 .000018 |
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O4 .52354 .55420 .20782 .160 .000376 .000335 .000508 .000196 -.000168 .000018 |
|
|
| Download AMC data (View Text File)
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|
| |
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Swartzite |
|
Mereiter K |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 481-492 |
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Synthetic swartzite, CaMg[UO2(CO3)3]*12H2O, and its strontium analogue, |
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SrMg[UO2(CO3)3]*12H2O: Crystallography and crystal structures |
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Locality: synthetic |
|
_database_code_amcsd 0014803 |
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11.080 14.634 6.439 90 99.43 90 P2_1/m |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .58193 .25 .7741 1.7 .015 .025 .024 0 .001 0 |
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Mg 0 0 0 1.8 .020 .024 .025 -.001 .004 .000 |
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U .21979 .25 .55092 1.2 .012 .018 .014 0 .002 0 |
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C1 -.0435 .25 .4495 1.7 .016 .026 .024 0 .002 0 |
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C2 .3541 .0818 .6352 1.8 .021 .020 .027 -.001 .002 .000 |
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O1 .2293 .25 .2781 2.8 .037 .051 .019 0 .006 0 |
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O2 .2090 .25 .8250 2.5 .029 .046 .018 0 .006 0 |
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O3 .0194 .1760 .4866 3.0 .020 .022 .072 .000 -.008 -.002 |
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O4 -.1570 .25 .3857 2.6 .017 .038 .043 0 .003 0 |
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O5 .2370 .0827 .5678 2.1 .018 .021 .040 -.003 .000 -.002 |
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O6 .4049 .1617 .6391 2.1 .017 .021 .041 -.001 .000 .001 |
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O7 .4129 .0107 .6934 2.5 .026 .021 .048 .003 .001 .002 |
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OW1 .4917 .25 .0944 4.4 .045 .087 .037 0 .016 0 |
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OW2 .7912 .25 .9522 3.3 .026 .055 .044 0 -.002 0 |
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OW3 .6237 .0824 .9240 3.0 .026 .047 .040 -.003 .001 .010 |
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OW4 .6517 .1553 .5048 4.4 .057 .036 .073 -.020 .042 -.024 |
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OW5 -.0826 .0323 .2526 3.0 .043 .035 .034 -.014 .018 -.009 |
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OW6 .1683 .0033 .1830 3.9 .027 .077 .044 .012 -.008 -.024 |
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OW7 .0198 .1382 -.0486 3.6 .055 .029 .053 -.007 .015 .007 |
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H11 .405 .25 .095 7.2 |
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H12 .533 .25 .238 7.2 |
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H21 .809 .25 .103 7.2 |
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H22 .868 .25 .900 7.2 |
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H31 .561 .052 .830 4.8 |
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H32 .625 .058 .063 4.8 |
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H41 .734 .167 .482 4.8 |
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H42 .628 .096 .450 4.8 |
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H51 -.056 .083 .343 4.8 |
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H52 -.135 -.005 .322 4.8 |
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H61 .197 .019 .323 4.8 |
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H62 .236 -.032 .133 4.8 |
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H71 .099 .163 .004 7.2 |
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H72 .002 .150 -.197 7.2 |
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SrMg[UO2(CO3)3]*12H2O |
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Mereiter K |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 481-492 |
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Synthetic swartzite, CaMg[UO2(CO3)3]*12H2O, and its strontium analogue, |
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SrMg[UO2(CO3)3]*12H2O: Crystallography and crystal structures |
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_database_code_amcsd 0014804 |
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11.216 14.739 6.484 90 99.48 90 P2_1/m |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sr .58590 .25 .7824 1.9 .020 .025 .027 0 .002 0 |
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Mg 0 0 0 1.8 .023 .023 .022 -.003 .004 .001 |
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U .21692 .25 .55089 1.2 .015 .017 .014 0 .003 0 |
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C1 -.0432 .25 .4541 1.8 .021 .030 .017 0 -.002 0 |
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C2 .3480 .0815 .6362 1.8 .024 .016 .027 -.002 .006 -.005 |
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O1 .2243 .25 .2806 2.8 .049 .039 .017 0 .009 0 |
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O2 .2076 .25 .8220 2.5 .040 .038 .015 0 .007 0 |
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O3 .0191 .1771 .4870 3.0 .024 .022 .066 -.001 -.001 -.004 |
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O4 -.1549 .25 .3907 2.7 .023 .035 .047 0 .006 0 |
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O5 .2326 .0828 .5684 2.1 .018 .025 .036 -.004 .000 .001 |
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O6 .3989 .1611 .6333 2.2 .024 .020 .041 -.003 .005 .001 |
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O7 .4063 .0122 .6946 2.4 .027 .020 .046 .005 -.001 .003 |
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OW1 .4842 .25 .1123 5.0 .045 .119 .028 0 .014 0 |
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OW2 .8065 .25 .9657 3.8 .026 .071 .047 0 -.004 0 |
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OW3 .6222 .0758 .9220 2.7 .030 .038 .035 -.001 .000 .010 |
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OW4 .6556 .1518 .4964 4.8 .070 .039 .073 -.022 .048 -.029 |
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OW5 -.0806 .0325 .2530 3.0 .044 .034 .034 -.010 .018 -.009 |
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OW6 .1662 -.0031 .1827 3.8 .029 .075 .039 .014 -.003 -.023 |
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OW7 .0207 .1371 -.0511 3.6 .057 .027 .054 -.007 .014 .012 |
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H11 .398 .25 .113 7.2 |
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H12 .526 .25 .256 7.2 |
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H21 .824 .25 .116 7.2 |
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H22 .883 .25 .913 7.2 |
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H31 .560 .045 .828 4.8 |
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H32 .624 .051 .061 4.8 |
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H41 .738 .163 .474 4.8 |
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H42 .632 .092 .442 4.8 |
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H51 -.056 .083 .343 4.8 |
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H52 -.135 -.005 .322 4.8 |
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H61 .195 .019 .323 4.8 |
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H62 .234 -.032 .133 4.8 |
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H71 .100 .162 .002 7.2 |
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H72 .003 .149 -.197 7.2 |
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Francevillite |
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Mereiter K |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 552-560 |
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Crystal structure refinement of two francevillites, (Ba,Pb)[(UO2)2V2O8]*5H2O |
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Locality: Mounana, near Franceville, Gabon |
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_database_code_amcsd 0014806 |
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10.419 8.510 16.7630 90 90 90 Pcan |
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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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Ba .33230 0 .25 .96 2.12 .005020 .008872 .001450 0 0 .000368 |
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Pb .33230 0 .25 .04 2.12 .005020 .008872 .001450 0 0 .000368 |
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U .18504 .02194 -.00376 1.00 .001773 .003763 .001157 .000254 .00 -.000053 |
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V .03121 .34636 .04243 1.20 .002234 .003694 .001388 .000254 .00 -.000053 |
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O1 .1704 .0604 -.1084 2.1 |
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O2 .2031 -.0212 .1008 1.7 |
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O3 -.0056 .3596 .1355 2.0 |
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O4 -.0976 .4379 -.0203 1.5 |
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O5 -.0146 .1524 .0127 1.5 |
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O6 .1997 .2902 .0314 1.7 |
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Wat7 .2551 .3033 .2251 4.0 |
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Wat8 .5199 .1868 .3236 3.8 |
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Wat9 .0372 0 .25 5.1 |
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Francevillite |
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Mereiter K |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 552-560 |
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Crystal structure refinement of two francevillites, (Ba,Pb)[(UO2)2V2O8]*5H2O |
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Locality: Mounana, near Franceville, Gabon |
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_database_code_amcsd 0014807 |
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10.479 8.450 16.645 90 90 90 Pcan |
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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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Ba .33909 0 .25 .69 3.20 .009516 .010749 .002121 0 0 .000338 |
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Pb .33909 0 .25 .31 3.20 .009516 .010749 .002121 0 0 .000338 |
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U .18468 .02088 -.00357 1.43 .002869 .004902 .001705 .000226 .000158 -.000107 |
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V .03180 .34726 .04300 1.74 .003620 .004867 .002039 .000141 .000631 .000249 |
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O1 .1695 .0606 -.1087 2.5 |
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O2 .2023 -.0235 .1024 2.2 |
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O3 -.0030 .3591 .1363 3.0 |
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O4 -.0980 .4388 -.0188 1.9 |
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O5 -.0129 .1524 .0130 2.0 |
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O6 .1997 .2904 .0333 1.8 |
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Wat7 .2560 .3004 .2251 4.5 |
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Wat8 .5210 .1900 .3225 4.7 |
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Wat9 .0323 0 .25 5.4 |
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Chenite |
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Mereiter K |
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Private communication 0 (2009) 0-0 |
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Chenite, Pb4Cu(SO4)2(OH)6, from Susanna mine, Leadhills, Scotland. |
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Note: Crystal is from the Paar et al (1986) mineral description paper |
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Locality: Susanna mine, Leadhills, Scotland |
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_database_code_amcsd 0015326 |
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5.7960 7.9471 7.9836 111.994 97.765 100.426 P-1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb1 .37159 .25404 .48633 .01479 .01431 .01583 .01347 .00388 .00174 .00559 |
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Pb2 .56054 .27164 .04707 .01440 .01299 .01528 .01628 .00477 .00390 .00716 |
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Cu 0 0 0 .01230 .0086 .0127 .0127 .0034 .0005 .0024 |
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S .0599 .73885 .2760 .0135 .0156 .0144 .0127 .0063 .0033 .0067 |
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O1 .2129 .2335 .1873 .0129 .0097 .0124 .0138 .0025 .0004 .0032 |
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H1 .1464 .3227 .1978 .015 |
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O2 .2770 -.0441 -.1183 .0139 .0102 .0198 .0087 .0029 .0009 .0036 |
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H2 .2385 -.0750 -.2344 .017 |
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O3 .3196 .5606 .5985 .0154 .0130 .0165 .0136 .0045 -.0001 .0034 |
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H3 .1788 .5629 .5549 .019 |
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O4 -.1981 .6852 .1911 .0224 .0176 .029 .0194 .0026 -.0016 .0126 |
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O5 .1654 .5775 .2148 .0270 .040 .0212 .027 .0197 .009 .0118 |
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O6 .0922 .8158 .4799 .0222 .025 .030 .0121 .0090 .0018 .0088 |
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O7 .1859 .8818 .2205 .0201 .0231 .0178 .022 .0048 .0067 .0109 |
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Voltaite |
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Mereiter K |
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Tschermaks Mineralogische und Petrographische Mitteilungen 18 (1972) 185-202 |
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Die kristallstruktur des voltaits, K2Fe2+5Fe3+3Al[SO4]12*18H2O |
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_database_code_amcsd 0015642 |
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27.254 27.254 27.254 90 90 90 *Fd3c |
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.375 .375 .375 |
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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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K .25 .25 .25 2.42 .000815 .000815 .000815 .000293 .000293 .000293 |
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Fe1 0 0 0 .77 .000259 .000259 .000259 .000067 .000067 .000067 |
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Fe2+2 .25 .10260 -.10260 .833 1.00 .000343 .000337 .000337 -.000017 -.000017 -.000020 |
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Fe3+2 .25 .10260 -.10260 .167 1.00 .000343 .000337 .000337 -.000017 -.000017 -.000020 |
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Al .125 .125 .125 .75 .000252 .000252 .000252 .000000 .000000 .000000 |
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S .23718 .27548 .11810 .85 .000310 .000276 .000273 -.000017 .000007 -.000020 |
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O1 .24978 .24675 .07345 1.29 .000491 .000518 .000296 .000094 -.000081 -.000067 |
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O2 .22387 .32574 .10382 1.86 .000936 .000370 .000569 .000074 -.000061 -.000003 |
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O3 .19490 .25353 .14252 2.43 .000811 .000636 .001000 -.000293 .000320 .000003 |
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O4 .27934 .27529 .15144 1.90 .000599 .000932 .000384 .000172 -.000118 -.000172 |
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Ow5 .18041 .42171 .12172 1.84 .000461 .000781 .000616 .000104 .000050 .000017 |
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Wat6 .08957 .14629 .07076 .25 1.59 .000596 .000589 .000417 .000125 -.000030 -.000145 |
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Wat7 .06896 .08872 .10406 .25 1.84 .000337 .000670 .000848 -.000044 -.000114 .000098 |
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H52 .149 .319 .071 2.85 |
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H53 .104 .305 .079 2.85 |
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Rhomboclase |
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Mereiter K |
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Tschermaks Mineralogische und Petrographische Mitteilungen 21 (1974) 216-232 |
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Die kristallstruktur von rhomboklas, H5O2+{Fe[SO4]2*2H2O}- |
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Note: synthetic crystal |
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_database_code_amcsd 0015649 |
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9.724 18.3330 5.421 90 90 90 Pnma |
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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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Fe 0 0 0 .002062 .000751 .008337 .000126 -.000047 -.000277 |
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S .23640 .08857 .28941 .002432 .000722 .008422 .000028 -.000427 .000075 |
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O1 .32479 .02403 .33763 .002988 .000684 .015568 .000407 -.001897 .000377 |
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O2 .09503 .05992 .24729 .002062 .001592 .013696 .000056 -.000901 -.001811 |
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O3 .28600 .12742 .07466 .006028 .001897 .014122 .000463 .002514 .001761 |
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O4 .22899 .13521 .5079 .004283 .001339 .012846 -.000266 -.000285 -.001711 |
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O5 .49053 .09008 .72747 .003702 .001294 .011229 .000547 -.000711 -.000931 |
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O6 .6355 .25 .5502 .007958 .000350 .058274 .000000 .005407 .000000 |
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O7 .3859 .25 .5997 .81 .002142 .002090 .013781 .006311 .000000 -.000981 |
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O8 .3913 .25 .4673 .19 2.42 |
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H1 .406 .103 .832 3. |
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H2 .578 .105 .825 3. |
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H3 .69 .207 .507 3. |
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H4 .328 .208 .561 .81 3. |
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Eglestonite |
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Mereiter K, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 23 (1976) 105-115 |
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Neubearbeitung des quecksilberminerals eglestonit: |
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kristallstruktur, chemische zusammensetzung und synthese |
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Note: Synthetic sample. |
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_database_code_amcsd 0015660 |
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16.036 16.036 16.036 90 90 90 Ia-3d |
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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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Hg .17208 .01365 .00908 2.28 .00104 .00299 .00280 -.00001 .00010 .00025 |
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Cl .125 .36297 -.11297 1.60 |
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O .0466 .0466 .0466 1.80 |
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Johannite |
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Mereiter K |
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Tschermaks Mineralogische und Petrographische Mitteilungen 30 (1982) 47-57 |
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Die kristallstruktur des johannits, Cu(UO2)2(OH)2(SO4)2*8H2O |
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Locality: Joachimsthal, Czech Republic |
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_database_code_amcsd 0015685 |
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8.903 9.499 6.812 109.87 112.01 100.40 P-1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cu .5 .5 .5 .0216 .0248 .0236 .0063 .0095 .0098 |
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U -.00614 .21322 .11483 .0158 .0088 .0124 .0040 .0074 .0046 |
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S .04118 .38746 .71781 .0244 .0119 .0174 .0064 .0107 .0060 |
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O1 -.2366 .1402 -.0286 2.42 |
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O2 .2247 .2862 .2568 2.03 |
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OH3 .0032 -.0074 .1937 1.76 |
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O4 -.0172 .2661 .4744 2.01 |
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O5 -.0341 .5101 .7025 2.35 |
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O6 -.0337 .3057 .8289 1.99 |
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O7 .2298 .4542 .8513 3.03 |
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Wat8 .5598 .3802 .2597 2.39 |
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Wat9 .5620 .3733 .6746 2.72 |
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Wat10 .5687 .1201 .3438 3.72 |
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Wat11 .2475 .0917 .6661 2.94 |
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Walpurgite |
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Mereiter K |
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Tschermaks Mineralogische und Petrographische Mitteilungen 30 (1982) 129-139 |
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The crystal structure of walpurgite,(UO2)Bi4O4(AsO4)2*2H2O |
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Locality: Schneeberg, Germany |
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_database_code_amcsd 0015687 |
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7.135 10.426 5.494 101.47 110.82 88.20 P-1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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U 0 0 0 .0148 .0076 .0125 .0013 .0059 .0011 |
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Bi1 .21000 .55881 .94457 .0148 .0131 .0127 .0014 .0063 .0039 |
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Bi2 .38368 .34368 .39357 .0121 .0088 .0130 .0015 .0041 .0014 |
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As -.0359 .2400 .5745 .0177 .0110 .0178 .0030 .0083 .0031 |
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O1 .2502 .0250 .2357 2.2 |
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O2 .1286 .4214 .1284 .9 |
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O3 .4907 .5002 .7383 1.0 |
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O4 .1255 .3627 .6043 1.6 |
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O5 -.2359 .2980 .6466 1.4 |
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O6 -.1094 .1648 .2517 1.7 |
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O7 .0865 .1366 .7765 1.7 |
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Wat8 .5134 .7847 .0650 3.5 |
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Machatschkiite |
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Effenberger H, Mereiter K, Pimminger M, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 30 (1982) 145-155 |
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Machatschkiite: Crystal structure and revision of the chemical formula |
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Locality: "Grube Anton" Heubachtal, Schiltach, Black Forest, Germany |
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_database_code_amcsd 0015688 |
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15.127 15.127 22.4710 90 90 120 R3c |
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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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Ca1 .8711 .3078 .6629 1.28 .00203 .00153 .00071 .00094 .00001 .00011 |
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Ca2 .5166 .7141 .8303 1.15 .00221 .00135 .00058 .00110 -.00004 -.00002 |
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As1 .5494 .9642 .876 .78 .00106 .00104 .00048 .00061 .00001 -.00011 |
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As2 1/3 2/3 .7053 .91 |
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PX 1/3 2/3 .9128 .60 |
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O11 .5911 .8790 .8732 1.4 |
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O12 .5231 .9885 .9443 1.2 |
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OH13 .6580 .0725 .8512 1.4 |
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O14 .4575 .9351 .8264 1.4 |
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O21 1/3 2/3 .6320 2.6 |
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O22 .4537 .7079 .7307 1.0 |
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O31 1/3 2/3 .8431 .90 |
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O32 .4265 .6614 .9308 1.4 |
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Wat1 .9315 .4898 .6548 1.5 |
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Wat2 .8963 .3733 .7649 2.5 |
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Wat3 .9676 .3690 .5700 1.4 |
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Wat4 .7173 .2146 .7219 1.8 |
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Wat5 .8683 .2916 .8892 1.9 |
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| Download AMC data (View Text File)
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Liebigite |
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Mereiter K |
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Tschermaks Mineralogische und Petrographische Mitteilungen 30 (1982) 277-288 |
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The crystal structure of liebigite, Ca2UO2(CO3)3*~11H2O |
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Locality: Joachimsthal, Bohmen |
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_database_code_amcsd 0015691 |
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16.699 17.557 13.697 90 90 90 Bba2 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .31411 .20626 .19102 1.76 .0216 .0216 .0236 -.0004 -.0038 .0006 |
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Ca2 0 0 .38804 1.58 .014 .0279 .0183 .0039 0 0 |
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Ca3 0 0 -.02542 1.37 .0124 .0225 .0170 -.0001 0 0 |
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U .2382 .04408 0 1.30 .0108 .0212 .0174 -.0011 .0013 -.0033 |
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O1 .2392 -.0279 .0919 2.1 |
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O2 .2376 .1158 -.0912 2.6 |
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C1 .1805 -.0657 -.1376 2.0 |
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O11 .2567 -.0525 -.1269 2.3 |
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O22 .1353 -.0224 -.0854 1.8 |
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O13 .1541 -.1165 -.1918 3.1 |
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C2 .1249 .1318 .1102 1.5 |
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O21 .1034 .0809 .0487 2.1 |
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O22 .2017 .1388 .1216 2.0 |
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O23 .0750 .1718 .1569 2.3 |
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C3 .4042 .0744 .0331 1.7 |
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O31 .3490 .1081 .0824 2.2 |
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O32 .3793 .0207 -.0260 2.2 |
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O33 .4776 .0882 .0414 2.2 |
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Wat11 .3261 .2843 .0418 5.3 |
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Wat12 .4587 .2114 .1704 3.1 |
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Wat13 .1894 .2690 .2388 5.1 |
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Wat14 .3533 .3100 .2943 4.6 |
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Wat21 .1026 .0015 .2629 2.8 |
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Wat22 .0073 .1331 .3361 2.8 |
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Wat31 .0625 -.0898 .0937 2.3 |
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Wat32 .0101 .0990 -.1486 2.8 |
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Wat41 .1093 .4174 .1846 5.6 |
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Wat42 .5239 .2600 -.0509 9.7 .2364 .0559 .0757 -.0172 -.0037 -.0009 |
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Wat43 .3155 -.1921 -.0536 14. .1070 .1599 .2650 .0633 .1050 .1185 |
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View JMOL 3-D Structure
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Schrockingerite |
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Mereiter K |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 35 (1986) 1-18 |
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Crystal structure and crystallographic properties of a schrockingerite from Joachimsthal |
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Locality: Joachimsthal, Czech Republic |
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_database_code_amcsd 0015705 |
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9.634 9.635 14.391 91.41 92.33 120.26 P-1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .9807 -.0171 .2911 2.4 .0209 .0231 .0466 .0109 .0022 .0030 |
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Ca1 .65967 .54833 .22586 1.3 .0136 .0133 .0221 .0073 .0009 .0012 |
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Ca2 .85297 .28170 .22560 1.3 .0126 .0127 .0242 .0061 .0011 .0009 |
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Ca3 .39837 .09304 .22045 1.4 .0136 .0118 .0261 .0062 -.0003 -.0004 |
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U .30069 .63823 .18883 1.0 .0109 .0098 .0159 .0052 .0004 .0001 |
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O1 .2897 .6325 .0629 1.9 .035 .028 .017 .021 -.003 -.004 |
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O2 .3115 .6481 .3119 2.2 .034 .029 .020 .017 .004 .003 |
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C1 .0441 .7069 .1963 1.3 .015 .013 .021 .006 .000 .000 |
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O11 .0179 .5608 .1909 1.8 .015 .012 .036 .007 .001 .002 |
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O12 .1928 .8173 .1893 1.6 .015 .013 .037 .008 .000 .001 |
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O13 -.0656 .7391 .2074 1.8 .014 .018 .040 .010 .007 .004 |
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C2 .6282 .8963 .2011 1.4 .015 .015 .021 .007 .001 .002 |
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O21 .5080 .9210 .1918 1.7 .015 .012 .036 .007 .001 .002 |
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O22 .5867 .7453 .1945 1.7 .015 .013 .037 .008 .000 .001 |
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O23 .7712 .0059 .2162 1.9 .013 .016 .039 .007 -.003 -.001 |
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C3 .2318 .3119 .1962 1.4 .016 .018 .021 .010 -.001 -.001 |
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O31 .3759 .4324 .1895 1.6 .012 .017 .033 .007 .002 .004 |
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O32 .1210 .3507 .1923 1.7 .013 .016 .039 .009 .002 .000 |
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O33 .2015 .1710 .2066 1.9 .020 .014 .037 .010 .000 .000 |
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S .65277 .32185 .38397 1.4 .0178 .0177 .0164 .0091 .0010 .0011 |
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O41 .6288 .1663 .3458 2.0 .030 .017 .029 .013 .001 -.001 |
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O42 .5168 .3389 .3454 1.9 .022 .026 .027 .015 .001 .002 |
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O43 .8022 .4518 .3473 1.9 .018 .020 .026 .004 .001 .001 |
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O44 .6617 .3300 .4854 2.3 .034 .034 .019 .017 .003 .003 |
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F .6365 .3072 .1744 1.5 .018 .016 .024 .010 .001 .001 |
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Ow1 .7486 .7396 .3686 3.2 .056 .041 .028 .034 -.001 -.001 |
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Ow2 .9786 .2324 .3686 3.2 .026 .059 .032 .019 -.001 .001 |
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Ow3 .2345 -.0035 .3642 3.1 .048 .026 .030 .010 .002 .001 |
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Wat4 .6508 .5603 .0554 2.6 .046 .037 .023 .026 .003 -.002 |
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Ow5 .8338 .2207 .0577 2.6 .042 .044 .026 .032 -.001 .003 |
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Ow6 .3798 .0886 .0493 3.5 .043 .038 .032 .006 .001 .002 |
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Ow7 .7096 .6258 .5568 2.6 .029 .032 .040 .018 .002 -.002 |
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Ow8 .9196 .2984 .5577 2.6 .030 .031 .036 .014 -.002 -.001 |
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Ow9 .3799 .0873 .5566 2.8 .036 .028 .042 .016 .005 .009 |
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Wat10 .9389 .8427 .0219 4.4 .066 .054 .058 .035 .024 .023 |
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H1a .747 .688 .425 6.3 |
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H1b .692 .796 .378 6.3 |
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H2a .935 .244 .425 6.3 |
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H2b .094 .291 .378 6.3 |
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H3a .298 .052 .420 6.3 |
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H3b .179 -.117 .374 6.3 |
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H5a .822 .292 .017 6.3 |
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H5b .914 .200 .035 6.3 |
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H6a .468 .157 .013 6.3 |
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H6b .321 -.016 .017 6.3 |
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H7a .623 .633 .583 6.3 |
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H7b .677 .514 .548 6.3 |
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H8a .017 .391 .584 6.3 |
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H8b .839 .329 .549 6.3 |
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H9a .378 -.004 .583 6.3 |
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H9b .490 .166 .548 6.3 |
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Bayleyite |
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Mayer H, Mereiter K |
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Tschermaks Mineralogische und Petrographische Mitteilungen 35 (1986) 133-146 |
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Synthetic bayleyite, Mg2[UO2(CO3)3]*18H2O: Thermochemistry, crystallography |
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and crystal structure |
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Locality: synthetic |
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_database_code_amcsd 0015706 |
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26.560 15.256 6.505 90 92.90 90 P2_1/a |
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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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Mg1 0 0 0 2.1 .022 .034 .023 -.003 .000 .000 |
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Mg2 .5 0 0 2.2 .028 .028 .027 -.002 .005 .000 |
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Mg3 .23864 .28485 .0223 2.2 .031 .029 .023 -.005 .001 .001 |
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U .16496 .02120 .4872 1.5 .017 .021 .019 .002 -.003 |
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O1 .17694 .0138 .7597 2.6 .034 .040 .025 .007 .000 -.004 |
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O2 .15253 .0287 .2155 2.6 .033 .042 .023 .000 .002 -.003 |
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C1 .27154 .0276 .4332 2.2 .024 .029 .031 .000 .005 -.003 |
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O11 .24439 .0972 .4631 2.9 .023 .026 .061 -.001 .007 .000 |
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O12 .24735 -.0452 .4395 2.9 .024 .024 .060 -.003 .011 -.010 |
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O13 .31811 .0323 .4078 2.9 .020 .040 .052 .001 .007 -.004 |
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C2 .11505 -.1475 .4907 2.4 .027 .023 .041 -.002 .000 .002 |
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O21 .16303 -.1370 .4593 2.6 .023 .027 .047 .002 .004 -.005 |
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O22 .09142 -.0740 .5216 2.4 .023 .025 .042 .000 .005 .000 |
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O23 .09537 -.2202 .4953 4.8 .031 .029 .123 -.007 .018 -.008 |
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C3 .10844 .1811 .5418 2.1 .029 .028 .021 .001 .001 -.001 |
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O31 .08686 .1038 .5326 2.2 .020 .024 .040 -.002 .002 -.001 |
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O32 .1568 .1801 .5208 2.3 .019 .031 .038 .000 .005 -.005 |
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O33 .08378 .2497 .5704 2.8 .029 .023 .054 .005 .004 -.002 |
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OW1 -.00218 .0698 -.2729 3.1 .027 .066 .026 -.004 .001 .012 |
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OW2 .02728 .1076 .1574 3.4 .051 .043 .033 -.016 -.007 -.001 |
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OW3 .07226 -.0424 -.0554 3.0 .026 .061 .029 -.002 .003 -.007 |
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OW4 .47544 .1199 -.1115 3.5 .052 .039 .043 .009 .007 .007 |
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OW5 .56726 .0611 .1043 2.8 .028 .045 .033 -.001 .004 .000 |
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OW6 .46946 .0286 .2739 3.3 .048 .040 .036 -.010 .017 -.009 |
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Wat7a .2357 .4183 .0827 .5 3.2 |
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Wat7b .2146 .3987 .1544 .5 3.8 |
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Wat8a .3114 .3068 -.0828 .5 3.6 |
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Wat8b .3068 .3456 -.0432 .5 2.6 |
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Wat9a .2442 .1530 -.0635 .5 3.4 |
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Wat9b .2636 .1695 -.1141 .5 3.8 |
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Wat10a .1699 .2585 .1360 .5 2.8 |
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Wat10b .1739 .2132 .0759 .5 3.6 |
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OW11 .20505 .3174 -.2581 3.2 .054 .042 .027 -.020 -.004 .008 |
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OW12 .27017 .2541 .3070 3.4 .057 .034 .037 -.016 -.013 .011 |
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OW13 .15151 .5219 -.0080 3.7 .046 .051 .045 .000 .008 .002 |
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OW14 .59825 .0726 .5168 2.9 .030 .032 .047 .000 .004 -.004 |
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OW15 .48876 .1834 .4905 3.4 .031 .035 .063 .000 -.002 -.004 |
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OW16 .07168 .2539 -.0067 3.8 .059 .036 .049 .005 .005 -.002 |
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OW17 .14850 .6487 .2996 5.5 .109 .048 .052 .024 .000 .002 |
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Wat18 .41382 .2467 .0620 10.0 .158 .130 .093 .080 -.040 -.040 |
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H1a -.03 .066 -.372 4.7 |
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H1b .028 .072 -.346 4.7 |
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H2a .043 .102 .292 4.7 |
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H2b .035 .165 .107 4.7 |
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H3a .102 -.014 0 4.7 |
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H3b .078 -.058 -.195 4.7 |
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H4a .474 .134 -.256 4.7 |
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H4b .455 .161 -.044 4.7 |
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H5a .594 .031 .041 4.7 |
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H5b .575 .061 .25 4.7 |
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H6a .447 -.006 .349 4.7 |
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H6b .476 .082 .35 4.7 |
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H11a .222 .361 -.337 4.7 |
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H11b .191 .274 -.352 4.7 |
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H12a .268 .199 .379 4.7 |
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H12b .296 .289 .376 4.7 |
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H13a .163 .532 -.144 4.7 |
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H13b .143 .577 .049 4.7 |
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H14a .632 .048 .529 4.7 |
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H14b .601 .135 .535 4.7 |
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H15a .462 .225 .507 4.7 |
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H15b .52 .215 .485 4.7 |
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H16a .063 .251 -.151 4.7 |
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H16b .065 .312 .04 4.7 |
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H17a .154 .614 .421 4.7 |
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H17b .129 .699 .336 4.7 |
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|
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Albrechtschraufite |
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Mereiter K |
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Mineralogy and Petrology xx (2013) pre-print |
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The crystal structure of albrechtschraufite, MgCa4F2[UO2(CO3)3]2*17-18H2O |
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Locality: Joachimsthal, Bohemia |
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_database_code_amcsd 0018906 |
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13.569 13.419 11.622 115.82 107.61 92.84 P-1 |
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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 .41979 .42236 .02416 .01208 .0103 .0106 .0196 .0033 .0071 .0095 |
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Ca1 .48138 .14003 -.01359 .01200 .0101 .0100 .0176 .00278 .00448 .0083 |
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Ca2 .26561 .28073 .11208 .01607 .0140 .0172 .0242 .0048 .0092 .0142 |
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Ca3 .14312 .49698 .00952 .01470 .0109 .0129 .0244 .00482 .0079 .0110 |
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Ca4 .84563 -.14801 .60690 .02158 .0198 .0226 .0241 .0067 .0067 .0132 |
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F1 .42284 .30237 .07639 .0158 .0163 .0146 .0251 .0075 .0108 .0140 |
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F2 .28315 .42011 .04822 .0170 .0138 .0178 .0292 .0082 .0125 .0159 |
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U1 .785960 .222723 .024224 .01188 .00929 .00999 .02019 .00339 .00647 .00949 |
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O1 .74685 .15651 -.1575 .0227 .0235 .0224 .0239 .0046 .0090 .0122 |
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O2 .82393 .2874 .2066 .0247 .0239 .0248 .0246 .0048 .0082 .0114 |
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C1 .6367 .3698 .0125 .0133 .0106 .0134 .0196 .0028 .0072 .0098 |
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O3 .73351 .39875 .0304 .0219 .0117 .0189 .0469 .0072 .0148 .0224 |
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O4 .61109 .27159 .0015 .0201 .0133 .0142 .0410 .0051 .0120 .0181 |
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O5 .57073 .43339 .0070 .0159 .0120 .0142 .0292 .0074 .0097 .0148 |
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C2 .7097 .0058 -.0043 .0149 .0143 .0145 .0209 .0044 .0079 .0116 |
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O6 .65044 .07884 -.0028 .0187 .0126 .0162 .0344 .0068 .0112 .0160 |
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O7 .80697 .03892 .0097 .0209 .0123 .0173 .0417 .0064 .0125 .0192 |
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O8 .67681 -.08996 -.0198 .0200 .0175 .0126 .0372 .0054 .0140 .0151 |
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C3 .9999 .3096 .0624 .0156 .0137 .0139 .0236 .0031 .0094 .0108 |
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O9 .97519 .21572 .0643 .0212 .0133 .0189 .0433 .0075 .0122 .0229 |
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O10 .92175 .36065 .0483 .0198 .0123 .0183 .0388 .0077 .0122 .0195 |
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O11 .09083 .34862 .0737 .0176 .0108 .0177 .0294 .0040 .0091 .0142 |
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U2 .712257 .029017 .409056 .01376 .01459 .01152 .01319 .00350 .00292 .00546 |
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O12 .61179 .0290 .4798 .0274 .0248 .0315 .0275 .0080 .0124 .0131 |
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O13 .81365 .02859 .3390 .0236 .0228 .0221 .0219 .0027 .0095 .0062 |
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C4 .6096 .1523 .2797 .0198 .0239 .0168 .0190 .0097 .0056 .0095 |
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O14 .6776 .1997 .4022 .0337 .0492 .0159 .0200 .0090 -.0053 .0064 |
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O15 .58873 .04167 .2163 .0213 .0233 .0144 .0196 .0038 .0014 .0067 |
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O16 .56460 .20789 .2235 .0232 .0280 .0212 .0219 .0122 .0058 .0128 |
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C5 .6672 -.2150 .2593 .0144 .0124 .0144 .0171 .0020 .0045 .0085 |
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O17 .61595 -.15313 .2135 .0203 .0221 .0127 .0183 .0030 -.0010 .0064 |
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O18 .73345 -.15961 .3839 .0202 .0236 .0147 .0157 .0036 -.0004 .0066 |
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O19 .65280 -.32068 .1888 .0182 .0214 .0106 .0195 .0038 .0049 .0061 |
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C6 .8780 .1388 .6711 .0181 .0192 .0164 .0166 .0041 .0060 .0062 |
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O20 .84375 .03029 .6060 .0230 .0265 .0150 .0186 .0027 -.0005 .0062 |
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O21 .82359 .19240 .6130 .0236 .0286 .0151 .0182 .0038 .0009 .0053 |
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O22 .95725 .1897 .7792 .0251 .0190 .0223 .0203 .0029 -.0006 .0036 |
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OW1 .4944 .5398 .2360 .0363 .0445 .0247 .0262 .0014 .0022 .0082 |
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H1A .5122 .6073 .2745 .044 |
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H1B .5140 .5184 .2920 .044 |
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OW2 .16162 .16731 .1731 .0213 .0168 .0215 .0313 .0075 .0099 .0162 |
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H2A .1608 .1028 .1238 .026 |
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H2B .1030 .1779 .1499 .026 |
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OW3 .3992 .2770 .3111 .0356 .0288 .0465 .0414 .0111 .0134 .0285 |
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H3A .4558 .2679 .3058 .043 |
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H3B .3810 .2362 .3380 .043 |
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OW4 .16557 .1755 -.1257 .0295 .0237 .0242 .0307 .0110 .0065 .0062 |
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H4A .1777 .1190 -.1776 .035 |
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H4B .1049 .1763 -.1589 .035 |
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OW5 .2896 .4597 .3224 .0840 .135 .067 .0303 .066 .013 .0135 |
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H5A .2820 .5183 .3218 .101 |
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H5B .3113 .4720 .4005 .101 |
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OW6 .03802 .58768 .1502 .0204 .0188 .0171 .0247 .0040 .0079 .0095 |
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H6A .0432 .6544 .1770 .024 |
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H6B .0553 .5772 .2155 .024 |
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OW7 .1406 .3647 -.2292 .0306 .0239 .0354 .0312 .0112 .0100 .0140 |
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H7A .1997 .3635 -.2282 .037 |
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H7B .1096 .3804 -.2875 .037 |
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OW8 .26404 .6352 .2451 .0316 .0231 .0267 .0342 .0053 .0102 .0054 |
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H8A .2356 .6826 .2843 .038 |
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H8B .3192 .6665 .2527 .038 |
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OW9 .9554 -.2792 .6310 .0824 .093 .081 .0398 .064 -.001 .0120 |
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H9A 1.0086 -.2664 .6934 .099 |
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H9B .9598 -.3278 .5627 .099 |
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OW10 .9648 -.1445 .4849 .0565 .0283 .082 .0358 -.0007 .0143 .0072 |
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H10A 1.0258 -.1165 .5311 .068 |
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H10B .9616 -.2035 .4218 .068 |
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OW11 .9914 -.0199 .8123 .0379 .0301 .0324 .0425 -.0032 -.0036 .0221 |
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H11A 1.0456 -.0268 .8572 .046 |
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H11B .9974 .0451 .8289 .046 |
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OW12 .6816 -.0963 .6487 .0387 .0419 .0461 .0448 .0165 .0231 .0299 |
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H12A .6311 -.1194 .5795 .046 |
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H12B .6829 -.0313 .6962 .046 |
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OW13 .7301 -.3298 .4698 .0889 .061 .042 .132 -.0128 -.010 .046 |
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H13A .6872 -.3525 .3945 .107 |
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H13B .7274 -.3788 .4910 .107 |
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Wat14 .4693 .7833 .3448 .0729 .056 .047 .129 .0149 .054 .038 |
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Wat15 .9132 .5259 .3904 .130 .252 .044 .060 .032 .031 .011 |
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Wat16 .6569 .4376 .3695 .170 .264 .042 .119 -.030 -.023 .033 |
|
Wat17 .1280 .5998 .4224 .0976 .096 .115 .090 -.016 .018 .069 |
|
Wat18 .5118 .5130 .4582 .287 .099 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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