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Fianelite |
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Brugger J, Berlepsch P |
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American Mineralogist 81 (1996) 1270-1276 |
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Description and crystal structure of fianelite, Mn2V(V,As)O7.2H2O, a new mineral |
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from Fianel, Val Ferrera, Graubunden, Switzerland |
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_database_code_amcsd 0001837 |
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7.809 14.554 6.705 90 93.27 90 P2_1/n |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn1 .3987 .3846 .2378 .013 .0109 .012 .0013 .000 .0005 |
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Mn2 .6200 .2475 .9615 .010 .0152 .016 .002 -.001 -.001 |
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V1 .3285 .4211 .7458 .010 .0099 .007 -.0003 .0007 .0007 |
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V2 .0403 .3176 .9497 .62 .012 .0135 .0104 -.0006 .0001 -.0008 |
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As2 .0403 .3176 .9497 .38 .012 .0135 .0104 -.0006 .0001 -.0008 |
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O1 .1650 .2928 .158 .023 .019 .012 -.004 -.012 .002 |
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O2 .0580 .2360 .775 .019 .010 .012 .005 .003 -.002 |
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O3 .1150 .4204 .848 .003 .024 .025 -.007 .005 -.005 |
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O4 .3870 .5286 .706 .025 .007 .026 -.002 -.008 .000 |
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O5 -.1640 .3394 .001 .025 .011 .024 .006 .000 .001 |
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O6 .4580 .3674 .924 .025 .021 .011 .002 .011 -.005 |
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O7 .3140 .3597 .529 .027 .019 .040 .014 -.014 -.008 |
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Wat1 .231 .5068 .236 .027 .019 .040 .014 -.014 -.008 |
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Wat2 .400 .1507 .945 .016 .049 .040 -.013 -.014 .006 |
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Cabalzarite |
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Brugger J, Meisser N, Schenk K, Berlepsch P, Bonin M, Armbruster T, Nyfeler D, Schmidt S |
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American Mineralogist 85 (2000) 1307-1314 |
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Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2, |
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a new mineral of the tsumcorite group |
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Locality: Falotta, Graubunden, Switzerland |
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Sample: CABA11.5, Lausanne |
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_database_code_amcsd 0002514 |
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8.925 6.143 7.352 90 115.25 90 C2/m |
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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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CaM1 0 0 0 .0090 .0106 .0088 .0100 0 .0067 0 |
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MgM2 .25 .25 .5 .392 .0040 .0033 .0041 .0038 .0006 .0007 -.0005 |
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AlM2 .25 .25 .5 .408 .0040 .0033 .0041 .0038 .0006 .0007 -.0005 |
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FeM2 .25 .25 .5 .177 .0040 .0033 .0041 .0038 .0006 .0007 -.0005 |
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MnM2 .25 .25 .5 .023 .0040 .0033 .0041 .0038 .0006 .0007 -.0005 |
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As .91597 .5 .20844 .00491 .0036 .0067 .0049 0 .00225 0 |
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Ow1 .3401 .5 .4089 .0102 .0067 .0182 .0060 0 .0031 0 |
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O2 .3168 0 .3648 .0098 .0078 .0133 .0113 0 .0071 0 |
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O3 .0371 .2771 .2519 .0084 .0078 .0075 .0103 .0011 .0039 .0004 |
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O4 .2402 .5 .0187 .0140 .0086 .024 .0065 0 .0001 0 |
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H11 .4278 .5 .4785 .5 .015 |
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H14 .3321 .5 .3058 .052 |
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Cabalzarite |
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Brugger J, Meisser N, Schenk K, Berlepsch P, Bonin M, Armbruster T, Nyfeler D, Schmidt S |
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American Mineralogist 85 (2000) 1307-1314 |
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Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2, |
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a new mineral of the tsumcorite group |
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Locality: Falotta, Graubunden, Switzerland |
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Sample: CABA20, Bern |
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_database_code_amcsd 0002515 |
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8.9284 6.1314 7.3439 90 115.494 90 C2/m |
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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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CaM1 0 0 0 .0154 .0183 .0143 .0160 0 .0096 0 |
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MgM2 .25 .25 .5 .410 .0100 .0100 .0106 .0116 .0004 .0039 .0000 |
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AlM2 .25 .25 .5 .420 .0100 .0100 .0106 .0116 .0004 .0039 .0000 |
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FeM2 .25 .25 .5 .040 .0100 .0100 .0106 .0116 .0004 .0039 .0000 |
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MnM2 .25 .25 .5 .130 .0100 .0100 .0106 .0116 .0004 .0039 .0000 |
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As .91648 .5 .20931 .0092 .0081 .0109 .0086 0 .0038 0 |
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O1 .3396 .5 .4103 .0166 .011 .025 .013 0 .0051 0 |
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O2 .3169 0 .3636 .0174 .017 .022 .017 0 .011 0 |
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O3 .0376 .2764 .2528 .0015 .015 .013 .017 .001 .0068 -.0004 |
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O4 .2385 .5 .0186 .0213 .018 .029 .013 0 .002 0 |
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H11 .450 .5 .43 .5 .07 |
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H14 .294 .5 .270 .03 |
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Sicherite |
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Graeser S, Berlepsch P, Makovicky E, Balic-Zunic T |
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American Mineralogist 86 (2001) 1087-1093 |
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Sicherite, TlAg2(As,Sb)3S6 - a new sulfosalt from Lengenbach (Binntal, Switzerland): |
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Description and structure determination |
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Locality: Legenbach quarry, Binnatal, Switzerland |
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_database_code_amcsd 0002673 |
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12.418 15.427 5.6895 90 90 90 Pmnb |
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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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Tl1 .25 .23322 .87013 .03965 .03737 .0354 .0462 0 0 .00179 |
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Ag1 .07814 .80769 .15465 .0586 .0418 .0397 .0944 -.0122 -.0176 .0171 |
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As1 .25 .9641 .806 .57 .0257 .019 .033 .026 0 0 -.002 |
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Sb1 .25 .9589 .796 .43 .031 .038 .0211 .036 0 0 .003 |
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As2 .0950 .0551 .2949 .73 .0243 .0157 .0248 .032 .0042 .0000 .0023 |
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Sb2 .0955 .0524 .3069 .27 .0292 .040 .031 .017 .002 -.0008 -.0035 |
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S1 .25 .14175 .3705 .0272 .0218 .0299 .0299 0 0 -.0050 |
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S2 .25 .89253 .1615 .0273 .0239 .0258 .0322 0 0 .0023 |
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S3 .10710 .06197 .8866 .0273 .0214 .0313 .0290 -.0031 -.0013 .0022 |
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S4 .97803 .16637 .3323 .0347 .0265 .0294 .0484 .0025 .0017 -.0006 |
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Sartorite |
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Berlepsch P, Armbruster T, Makovicky E, Topa D |
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American Mineralogist 88 (2003) 450-461 |
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Another step toward understanding the true nature of sartorite: |
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Determination and refinement of a ninefold superstructure |
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_database_code_amcsd 0002988 |
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37.71 7.898 20.106 90 101.993 90 P2_1/c |
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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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Pb1 .11812 .06199 .31086 .0540 .0477 .0568 .0562 -.0069 .0081 -.0040 |
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Pb2 .23129 .08379 .31078 .0599 .0549 .0565 .0731 .0134 .0243 .0047 |
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Pb3 .34273 -.59717 -.18503 .0514 .0440 .0579 .0511 .0050 .0068 -.0009 |
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Pb4 .45338 .09418 .31461 .0568 .0473 .0461 .0815 -.0002 .0233 .0013 |
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Pb5 .43835 .64077 .18296 .0533 .0390 .0641 .0571 -.0012 .0107 -.0053 |
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Pb6 .33030 -.40497 .20582 .0488 .0395 .0475 .0587 .0047 .0083 -.0047 |
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Pb7 .21828 -.41642 .20383 .0613 .0420 .0603 .0830 -.0081 .0158 -.0065 |
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Pb8 -.10761 .07053 .29305 .0553 .0446 .0538 .0684 -.0090 .0139 -.0078 |
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Pb9 .00536 .07666 .29546 .0533 .0515 .0526 .0606 .0141 .0224 .0094 |
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As1 .14473 -.1612 .50326 .0409 .0350 .0437 .0434 .0000 .0064 .0062 |
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As2 -.14122 .4970 .37925 .0383 .0373 .0384 .0403 .0025 .0101 -.0036 |
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As3 .23534 -.1793 .48906 .0439 .0441 .0476 .0403 -.0098 .0095 -.0078 |
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As4 .26684 -.0059 .13459 .0415 .0367 .0423 .0422 .0015 .0009 -.0037 |
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Pb5a .36331 -.2758 -.0178 .318 .0407 |
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As5b .36549 -.3088 -.0044 .682 .0486 |
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As6 .36103 .0221 .11955 .0454 .0537 .0401 .0448 .0008 .0158 .0017 |
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As7 .46747 .7081 .01033 .0481 .0391 .0606 .0448 .0003 .0090 .0008 |
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As8 .49761 .0354 .13258 .0421 .0377 .0392 .0487 .0031 .0074 -.0005 |
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As9a .4085 -.7093 .0103 .67 .057 .076 .045 .059 .001 .032 -.002 |
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As9b .4224 -.6619 .0197 .33 .022 .011 .016 .036 -.012 -.002 -.005 |
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As10 .40337 .5095 .36345 .0421 .0381 .0453 .0423 .0012 .0070 .0047 |
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As11 .30861 .1850 .49187 .0378 .0374 .0409 .0347 .0055 .0068 .0009 |
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As12 .28781 .5218 .38204 .0678 .118 .0452 .0497 -.0336 .0392 -.0138 |
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Pb13a .19864 .2524 .5261 .218 .0376 .042 .027 .045 -.007 .012 -.005 |
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As13b .20500 .1935 .5417 .782 .0515 .046 .037 .078 .0021 .028 .015 |
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As14 .18075 .4819 .36831 .0391 .0308 .0448 .0404 .0008 .0044 .0032 |
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As15 .07986 .1697 .49597 .0440 .0349 .0440 .0488 -.0001 -.0008 .0082 |
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As16 .07553 .4960 .38595 .0485 .0631 .0360 .0404 .0023 -.0029 -.0027 |
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As17 .01729 -.1830 .47361 .0542 .0559 .0583 .0452 .0082 .0028 -.0035 |
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As18 .04364 -.0260 .13245 .0367 .0326 .0374 .0388 -.0002 .0045 -.0060 |
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S1 .05914 .3548 .2860 .0369 .035 .037 .037 -.0041 .002 -.004 |
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S2 .06506 -.0469 .4188 .0513 .059 .037 .055 -.005 .003 .003 |
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S3 -.10464 .2996 .4432 .0413 .034 .049 .040 .000 .007 .007 |
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S4 .09407 .1477 .1533 .0364 .035 .033 .042 -.0021 .009 .001 |
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S5 .17148 .3363 .2698 .0446 .037 .038 .057 -.002 .007 -.011 |
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S6 .19372 .0068 .4287 .0415 .048 .045 .033 -.002 .012 .000 |
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S7 .19347 -.3325 .5384 .0495 .034 .044 .071 -.003 .012 .006 |
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S8 .22449 .1691 .1605 .0440 .039 .045 .047 .001 .006 -.001 |
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S9 .28301 .3747 .2853 .0378 .038 .037 .039 .0022 .009 -.001 |
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S10 .30124 -.0384 .4208 .0483 .055 .036 .056 -.002 .017 .001 |
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S11 .32402 -.1802 .0648 .0640 .074 .048 .063 -.006 -.004 -.011 |
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S12 .31640 .1724 .1581 .0404 .043 .028 .050 -.003 .009 .003 |
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S13 .39195 .3540 .2686 .0462 .037 .040 .059 .004 .006 -.008 |
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S14 .40903 -.5148 -.0741 .0431 .042 .048 .040 -.007 .009 -.002 |
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S15 .42766 .8592 .0598 .0519 .055 .042 .065 .009 .026 .008 |
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S16 .49967 .8788 .2270 .0504 .049 .053 .050 -.012 .013 .000 |
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S17 .47646 .4724 .0782 .0477 .047 .042 .059 .006 .022 .003 |
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S18 .52090 .8488 .0661 .0444 .043 .048 .041 .001 .006 .002 |
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S19 .55163 .1855 .1625 .0409 .038 .039 .046 -.004 .009 -.001 |
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S20 .38472 -.1184 .2156 .0444 .039 .043 .050 .004 .006 .001 |
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S21 .37864 -.5356 .0741 .0413 .037 .041 .044 -.005 .004 .001 |
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S22 .34784 .3424 .4425 .0436 .043 .037 .052 -.002 .011 .003 |
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S23 .35571 .6851 .3407 .0426 .039 .041 .048 -.001 .010 -.004 |
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S24 .27767 -.1522 .2326 .0402 .032 .038 .052 .0004 .011 .002 |
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S25 .25394 .0133 .5763 .0378 .037 .039 .037 -.003 .004 -.001 |
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S26 .25844 .3409 .4415 .0427 .030 .046 .053 .005 .009 .012 |
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S27 .22385 .6686 .3448 .0388 .040 .037 .037 .002 .001 -.006 |
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S28 -.16240 .3520 .2827 .0397 .034 .039 .046 -.002 .006 -.004 |
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S29 .15915 .0510 .5842 .0440 .044 .040 .047 .007 .004 .006 |
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S30 .11955 .3154 .4432 .0439 .035 .052 .043 .002 .006 .007 |
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S31 -.13158 .1553 .1522 .0400 .042 .039 .039 .000 .008 .002 |
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S32 -.05376 .3321 .2670 .0398 .035 .038 .046 .002 .008 -.004 |
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S33 -.02922 -.0020 .4273 .0363 .036 .042 .031 -.004 .006 .001 |
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S34 .03377 .3475 .4558 .068 .035 .048 .116 .001 .003 .022 |
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S35 .00347 .1617 .1550 .0365 .036 .037 .036 .004 .009 .002 |
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Spriggite |
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Brugger J, Krivovichev S V, Berlepsch P, Meisser N, Ansermet S, Armbruster T |
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American Mineralogist 89 (2004) 339-347 |
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Spriggite, Pb3[(UO2)6O8(OH)2](H2O)3, a new mineral with beta-U3O8 - type sheets: |
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Description and crystal structure |
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_database_code_amcsd 0003406 |
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28.355 11.990 13.998 90 104.248 90 C2/c |
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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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U1 .12526 .50029 .06516 .0140 .0169 .0101 .0138 .0001 .0018 -.0012 |
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U2 .12394 -.00013 -.18999 .0145 .0181 .0101 .0152 .0005 .0041 .0009 |
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U3 .12656 .30570 -.18581 .0156 .0227 .013 .0100 .0024 .0025 .0000 |
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U4 .12454 -.30597 -.18644 .0156 .0230 .012 .0130 -.0017 .0070 .0005 |
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U5 .12421 .19495 .06122 .0141 .0185 .0123 .0120 -.0005 .0044 .0025 |
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U6 .12516 .80571 .06188 .0144 .0201 .0122 .0109 .0014 .0038 -.0002 |
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Pb1 .24991 .36349 -.29355 .95 .0181 .0291 .0123 .0134 .0055 .0058 .0057 |
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Pb2 .00727 -.3563 -.4060 .64 .0347 .009 .047 .042 .019 -.0064 -.0018 |
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Pb3 .00801 .1418 -.3314 .50 .0316 .015 .045 .036 -.002 .0088 -.007 |
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Pb4 .25059 .3412 .0248 .50 .0253 .027 .019 .034 .0048 .0156 .0056 |
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Pb5 .0081 -.1586 -.3468 .22 .040 .019 .061 .045 .004 .016 .015 |
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Pb6 .0094 -.3548 -.5894 .14 .057 .026 .083 .068 -.012 .023 -.029 |
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Pb7 .2500 .6392 -.3004 .05 .010 |
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O1 .1318 -.1379 -.0963 .032 |
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O2 .1127 .3616 .1436 .039 |
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O3 .0595 .1953 .0130 .032 |
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O4 .1912 .8139 .1059 .032 |
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O5 .0605 .7941 .0145 .032 |
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O6 .0588 -.3071 -.2001 .039 |
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O7 .0628 .3058 -.2080 .039 |
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O8 .1933 .4890 .1207 .039 |
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O9 .1919 .0017 -.1800 .039 |
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O10 .1336 .6486 -.0311 .032 |
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O11 .1921 -.2963 -.1673 .039 |
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O12 .1327 .1361 -.0964 .032 |
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O13 .1277 .3642 -.3452 .032 |
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O14 .1366 .3456 -.0271 .032 |
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O15 .1152 .1543 -.2876 .032 |
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OH16 .1129 .5024 -.2011 .032 |
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OH17 .1108 .0004 .0520 .032 |
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O18 .1150 .1628 .2074 .032 |
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O19 .0612 -.0042 -.2186 .039 |
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O20 .1920 .2979 -.1602 .032 |
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O21 .1913 .1989 .1059 .039 |
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O22 .0594 .5057 .0109 .039 |
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Wat1 .2494 .5136 -.2043 .50 .100 |
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Wat2 0 0 -.5 .100 |
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Wat3 .2379 .3581 -.4772 .100 |
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Wat4 .2467 .5053 -.1564 .50 .100 |
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Wat5 0 -.4937 -.75 .100 |
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Xilingolite |
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Berlepsch P, Armbruster T, Makovicky E, Hejny C, Topa D, Graeser S |
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The Canadian Mineralogist 39 (2001) 1653-1663 |
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The crystal structure of (001) twinned xilingolite, Pb3Bi2S6, |
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from Mittal-Hohtenn, Valais, Switzerland |
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Locality: Mittal-Hohtenn, Valais, Switzerland |
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_database_code_amcsd 0005755 |
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13.511 4.0850 20.649 90 92.15 90 C2/m |
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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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PbM1a .09675 .5 .13585 .67 .0381 .0367 .0428 .0347 0 .0011 0 |
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BiM1a .09675 .5 .13585 .33 .0381 .0367 .0428 .0347 0 .0011 0 |
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PbM1b .91787 .5 .63337 .67 .0399 .0399 .0417 .0380 0 -.0013 0 |
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BiM1b .91787 .5 .63337 .33 .0399 .0399 .0417 .0380 0 -.0013 0 |
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PbM2a .36535 .5 .04701 .67 .0386 .0367 .0407 .0383 0 .0005 0 |
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BiM2a .36535 .5 .04701 .33 .0386 .0367 .0407 .0383 0 .0005 0 |
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BiM2b .63998 .5 .55053 .0363 .0340 .0390 .0357 0 -.0008 0 |
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PbM3 .32697 0 .24043 .0503 .0473 .0456 .0575 0 -.0035 0 |
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S1a .2360 0 .1007 .045 .045 .047 .043 0 -.003 0 |
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S1b .7651 0 .5874 .048 .044 .037 .061 0 -.014 0 |
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S2a 0 .5 0 .044 .048 .045 .040 0 -.002 0 |
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S2b 0 .5 .5000 .042 .033 .038 .056 0 .007 0 |
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S3 .1846 .5 .2505 .036 .034 .047 .027 0 .002 0 |
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S4a .4624 .5 .1649 .042 .045 .047 .033 0 .004 0 |
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S4b .5569 .5 .6648 .037 .035 .047 .029 0 .001 0 |
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Ansermetite |
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Brugger J, Berlepsch P, Meisser N, Armbruster T |
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The Canadian Mineralogist 41 (2003) 1423-1431 |
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Ansermetite, MnV2O6.4H2O, a new mineral species with V5+ in five-fold coordination |
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from Val Ferrera, Eastern Swiss Alps |
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Locality: Val Ferrera, Eastern Swiss Alps |
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_database_code_amcsd 0005917 |
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13.171 10.128 6.983 90 111.572 90 C2/c |
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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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Mn .25 .25 0 .0188 .0188 .0200 .0188 .0021 .0083 -.0010 |
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V .10541 .47440 .19330 .975 .0142 .0147 .0166 .0125 .0014 .0067 -.0012 |
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O1 .2047 .5795 .3004 .0254 .028 .028 .022 -.009 .011 -.004 |
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O2 .1601 .3304 .1782 .0241 .029 .024 .024 .005 .014 .002 |
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O3 .3885 .3589 .2165 .0348 .025 .035 .042 -.004 .010 -.007 |
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O4 .9401 .4612 .0788 .0240 .017 .040 .020 .002 .012 .003 |
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O5 .3934 .6246 .1073 .0393 .045 .035 .042 -.004 .022 -.008 |
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H3A .392 .445 .228 .05 |
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H3B .426 .296 .234 .05 |
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H5A .456 .644 .127 .05 |
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H5B .348 .647 .167 .05 |
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Putzite |
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Paar W H, Roberts A C, Berlepsch P, Armbruster T, Topa D, Zagler G |
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The Canadian Mineralogist 42 (2004) 1757-1769 |
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Putzite, (Cu4.7Ag3.3)8GeS6, a new mineral species, from Capillitas, Catamarca, |
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Argentina: Description and crystal structure |
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Locality: Capillitas, Catamarca, Argentina |
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_database_code_amcsd 0005995 |
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10.1250 10.1250 10.1250 90 90 90 F-43m |
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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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Ge1 0 .5 0 .0127 .0127 .0127 .0127 0 0 0 |
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Cu1 .25 .75 .9804 .5 .059 .072 .072 .034 -.039 0 0 |
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Ag1 .3279 .4713 .1721 .25 .072 .064 .086 .064 -.005 -.021 .005 |
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Cu2 .355 .564 .145 .14 .118 |
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Ag2 .355 .564 .145 .04 .118 |
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S1 .1250 .6250 .1250 .0208 .0208 .0208 .0208 -.0064 -.0064 -.0064 |
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S2 .25 .75 .75 .051 .051 .051 .051 0 0 0 |
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S3 .5206 .5206 .0206 .25 .023 .023 .023 .023 -.006 -.006 -.006 |
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Pizgrischite |
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Meisser N, Schenk K, Berlepsch P, Brugger J, Bonin M, Criddle A J, Thelin P, Bussy F |
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The Canadian Mineralogist 45 (2007) 1229-1245 |
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Pizgrischite, (Cu,Fe)Cu14PbBi17S35, a new sulfosalt from the Swiss Alps: |
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Description, crystal structure and occurrence |
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Locality: Piz Grisch Mountain, Val Ferrera, Graubunden, Switzerland |
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_database_code_amcsd 0006155 |
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35.095 3.9067 43.222 90 96.71 90 C2/m |
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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) |
|
Pb1 .87808 .5 .28981 .0374 .0262 .0493 .0350 0 -.0040 0 |
|
Bi1 .83272 .5 .43024 .0187 .0107 .0149 .0292 0 -.0029 0 |
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Bi2 .43533 .5 .43755 .0206 .0112 .0190 .0299 0 -.0042 0 |
|
Bi3 .48725 .5 .29006 .0202 .0143 .0142 .0301 0 -.0057 0 |
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Bi4 .22486 .5 .41883 .0199 .0121 .0172 .0291 0 -.0027 0 |
|
Bi5 .54122 .5 .39190 .0192 .0116 .0172 .0273 0 -.0043 0 |
|
Bi6 .77605 .5 .33146 .0256 .0141 .0280 .0326 0 -.0058 0 |
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Bi7 .07211 .5 .10866 .0202 .0142 .0191 .0255 0 -.0051 0 |
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Bi8 .11792 .5 .46427 .0220 .0148 .0207 .0288 0 -.0046 0 |
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Bi9 .29783 .5 .15429 .0194 .0127 .0146 .0291 0 -.0056 0 |
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Bi10 .35170 .5 .06782 .0198 .0149 .0144 .0294 0 -.0009 0 |
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Bi11 .62900 .5 .03831 .0200 .0113 .0188 .0281 0 -.0049 0 |
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Bi12 .09069 .5 .29255 .0231 .0171 .0197 .0307 0 -.0054 0 |
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Bi13 .71726 0 .25356 .0251 .0246 .0201 .0283 0 -.0071 0 |
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Bi14 .95322 .5 .06212 .0210 .0125 .0206 .0287 0 -.0024 0 |
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Bi15 .40889 .5 .20603 .0195 .0136 .0153 .0276 0 -.0064 0 |
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Bi16 .11495 .5 .20713 .0219 .0121 .0218 .0304 0 -.0031 0 |
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Bi17 .74597 .5 .07344 .0249 .0115 .0307 .0305 0 -.0059 0 |
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Cu1 .81357 .5 .23153 .0286 .017 .028 .039 0 -.004 0 |
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Cu2 .53261 .5 .03173 .0315 .017 .026 .048 0 -.011 0 |
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Cu3 .63631 .5 .38674 .0341 .022 .024 .057 0 .007 0 |
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Cu4 .28162 .5 .49869 .0326 .028 .025 .041 0 -.012 0 |
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Cu5 .70395 .5 .18146 .0271 .014 .019 .048 0 .002 0 |
|
Cu6 .94277 .5 .35623 .0398 .038 .026 .049 0 -.022 0 |
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Cu7 .16616 .5 .12222 .0276 .016 .030 .035 0 -.005 0 |
|
Cu8 .02411 .5 .46870 .0314 .026 .026 .043 0 .007 0 |
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Cu9A .6811 .5 .3236 .43 .029 |
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Cu9B .6724 .5 .3071 .57 .027 |
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Cu10 .48048 .5 .14103 .051 .030 .075 .046 0 -.002 0 |
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Cu11 .9185 .5 .13739 .055 .090 .021 .064 0 .045 0 |
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Cu12 .00502 .5 .22807 .0387 .041 .029 .042 0 -.013 0 |
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Cu13 .37489 .5 .36494 .0409 .051 .023 .041 0 -.027 0 |
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Cu14 .52719 .5 .19096 .054 .028 .088 .046 0 .001 0 |
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Cu15 .78546 .5 .00309 .77 .0395 .062 .025 .033 0 .012 0 |
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Fe15 .78546 .5 .00309 .23 .0395 .062 .025 .033 0 .012 0 |
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S1 .6732 0 .17639 .016 |
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S2 .3297 .5 .5389 .019 |
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S3 .2879 .5 .3929 .018 |
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S4 .1087 .5 .40303 .014 |
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S5 .5516 .5 .45275 .015 |
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S6 .7687 .5 .1869 .018 |
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S7 .9899 .5 .3965 .019 |
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S8 .6559 .5 .2509 .018 |
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S9 .5827 .5 .16938 .015 |
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S10 .0303 .5 .3229 .018 |
|
S11 .5404 .5 .2453 .020 |
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S12 .8734 .5 .17144 .013 |
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S13 .7113 0 .31240 .013 |
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S14 .6827 0 .03947 .014 |
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S15 .3280 .5 .3240 .017 |
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S16 .8818 .5 .0335 .018 |
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S17 .6167 .5 .3301 .019 |
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S18 .5185 .5 .10135 .016 |
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S19 .4292 .5 .32849 .016 |
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S20 .7723 .5 .4705 .022 |
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S21 .4661 .5 .0239 .017 |
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S22 .9842 .5 .1742 .021 |
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S23 .7008 .5 .3805 .017 |
|
S24 .8150 .5 .10498 .016 |
|
S25 .2815 .5 .0320 .016 |
|
S26 .6373 .5 .0991 .019 |
|
S27 .7715 .5 .2687 .017 |
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S28 .9593 .5 .4757 .018 |
|
S29 .3516 .5 .23875 .016 |
|
S30 .8875 .5 .3925 .016 |
|
S31 .0662 .5 .0475 .021 |
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S32 .4209 .5 .1095 .024 |
|
S33 .9440 .5 .2524 .021 |
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S34 .3728 .5 .46547 .016 |
|
S35 .2321 .5 .1151 .019 |
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Vergasovaite |
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Berlepsch P, Armbruster T, Brugger J, Bykova E Y, Kartashov P M |
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European Journal of Mineralogy 11 (1999) 101-110 |
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The crystal structure of vergasovaite Cu3O[(Mo,S)O4SO4], |
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and its relation to synthetic Cu3O[MoO4]2 |
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_database_code_amcsd 0006764 |
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7.421 6.754 13.624 90 90 90 Pnma |
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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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Cu1 0 0 1/2 1.62 .0129 .0161 .0195 -.0006 -.0006 -.0013 |
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Cu2 .8367 -1/4 .34104 2.27 .0320 .0219 .0142 0 -.0023 0 |
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Cu3 .6731 -1/4 .55569 2.29 .0212 .0199 .0276 0 .0096 0 |
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Mo1 .74740 1/4 .31217 .742 1.53 .0130 .0157 .0172 0 -.0005 0 |
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S1 .74740 1/4 .31217 .258 1.53 .0130 .0157 .0172 0 -.0005 0 |
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S2 .3355 -1/4 .3980 1.97 .0176 .0208 .0206 0 .0019 0 |
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O1 .8920 -1/4 .4794 1.48 .016 .016 .013 0 .004 0 |
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O2 .7738 -1/4 .2033 4.4 .075 .035 .023 0 .000 0 |
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O3 .5336 -1/4 .4075 4.0 .019 .037 .063 0 .014 0 |
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O4 .2625 -.0727 .4470 2.63 .021 .030 .028 -.004 .002 .001 |
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O5 .8665 .0405 .3466 2.62 .028 .026 .025 .003 -.001 -.007 |
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O6 .7031 1/4 .1915 3.7 .036 .027 .049 0 -.006 0 |
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O7 .5456 1/4 .3738 3.4 .029 .038 .037 0 .014 0 |
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Nabiasite |
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Brugger J, Bonin M, Schenk K J, Meisser N, Berlepsch P, Ragu A |
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European Journal of Mineralogy 11 (1999) 879-890 |
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Description and crystal structure of nabiasite, BaMn9[(V,As)O4]6(OH)2, |
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a new mineral from the Central Pyrenees (France) |
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Locality: Central Pyrenees, France |
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_database_code_amcsd 0006798 |
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12.832 12.832 12.832 90 90 90 Pa3 |
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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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Ba 0 0 0 .017 .017 .017 .017 .003 .003 .003 |
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Mn1 -.5 0 0 .011 .0114 .0114 .0114 .0 .0 .0 |
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Mn2 -.3242 .1758 .3242 .012 .0118 .0118 .0118 -.0004 -.0004 .0004 |
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Mn3 -.3051 .0054 .1590 .014 .0164 .0135 .0129 -.0008 -.0023 -.0016 |
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V -.2542 .0726 -.0930 .897 .009 .0094 .0091 .0097 -.0004 .0003 .0004 |
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As -.2542 .0726 -.0930 .103 .009 .0094 .0091 .0097 -.0004 .0003 .0004 |
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O1 -.3308 -.0030 -.0074 .013 .014 .014 .012 .001 .0 .002 |
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O2 -.1561 .1678 .3272 .014 .012 .015 .014 -.001 .0 .002 |
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O3 -.3299 .1798 .4912 .014 .014 .015 .012 .0 .0 .003 |
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O4 -.1701 .1414 -.0207 .016 .016 .017 .015 -.001 -.001 -.002 |
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O5 -.3456 -.1544 .1544 .014 .015 .015 .015 .003 -.003 .003 |
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H -.3138 -.1862 .1862 .028 |
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Felbertalite |
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Topa D, Makovicky E, Balic-Zunic T, Berlepsch P |
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European Journal of Mineralogy 12 (2000) 825-833 |
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The crystal structure of Cu2Pb6Bi8S19 |
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_database_code_amcsd 0006838 |
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27.637 4.0499 20.741 90 131.258 90 C2/m |
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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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Cu .03853 .5 .09196 .0290 .0297 .0292 .0304 0 .0208 0 |
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Pb1 .19107 .5 .21713 .0296 .0310 .0259 .0411 0 .0276 0 |
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Pb2 .39771 .5 .40815 .0254 .0311 .0239 .0289 0 .0231 0 |
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Pb3 -.00530 .5 .34865 .0211 .0267 .0176 .0256 0 .0201 0 |
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Bi1 .29875 0 .46284 .0183 .0225 .0147 .0220 0 .0166 0 |
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Bi2 .09694 0 .29559 .0162 .0227 .0153 .0174 0 .0162 0 |
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Bi3 .39977 .5 .04582 .0227 .0292 .0185 .0332 0 .0260 0 |
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Bi4 .27538 .5 .10214 .0223 .0268 .0225 .0241 0 .0196 0 |
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S1 0 .5 .5 .0177 .0269 .0168 .0146 0 .0158 0 |
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S2 .00539 .5 .22587 .0186 .0214 .0218 .0196 0 .0166 0 |
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S3 .10170 0 .45155 .0201 .0278 .0193 .0191 0 .0179 0 |
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S4 .08753 0 .16298 .0146 .0237 .0111 .0200 0 .0190 0 |
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S5 .07096 .5 .00742 .0171 .0250 .0172 .0222 0 .0213 0 |
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S6 .19820 .5 .37247 .0233 .0238 .0206 .0241 0 .0151 0 |
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S7 .20987 0 .11473 .0181 .0307 .0150 .0217 0 .0229 0 |
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S8 .29744 0 .33258 .0188 .0266 .0127 .0210 0 .0173 0 |
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S9 .40665 .5 .27651 .0290 .0326 .0224 .0211 0 .0131 0 |
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S10 .32686 0 .06533 .0144 .0166 .0165 .0176 0 .0145 0 |
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Krettnichite |
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Brugger J, Armbruster T, Criddle A J, Berlepsch P, Graeser S, Reeves S |
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European Journal of Mineralogy 13 (2001) 145-158 |
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Description, crystal structure, and paragenesis of krettnichite, |
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PbMn2(VO4)2(OH)2, the Mn3+ analogue of mounanaite |
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_database_code_amcsd 0006853 |
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9.2953 6.2894 7.6906 90 118.068 90 C2/m |
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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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Pb 0 0 0 .83 .0221 .0231 .0177 .0251 0 .0109 0 |
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Sr 0 0 0 .17 .0221 .0231 .0177 .0251 0 .0109 0 |
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Mn 1/4 1/4 1/2 .0124 .0122 .0113 .0138 -.0005 .0062 -.0011 |
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V .9213 1/2 .2189 .0107 .0101 .0102 .013 0 .0060 0 |
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OH1 .3365 1/2 .420 .016 .010 .014 .020 0 .005 0 |
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O2 .315 0 .351 .020 .022 .020 .023 0 .013 0 |
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O3 .0432 .2737 .2645 .017 .016 .015 .018 .001 .008 -.002 |
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O4 .219 1/2 .012 .027 .025 .027 .022 0 .005 0 |
|
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SnGeS3 |
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Sejkora J, Berlepsch P, Makovicky E, Balic-Zunic T |
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European Journal of Mineralogy 13 (2001) 791-800 |
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Natural SnGeS3 from Radvanice near Trutnov (Czech Republic): |
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its description, crystal structure refinement and solid solution with PbGeS3 |
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Locality: Radvanice near Trutnov, Czech Republic |
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_database_code_amcsd 0006896 |
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7.2704 10.197 6.8463 90 105.34 90 P2_1/c |
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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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Sn1 .87533 .08152 .22624 .0258 .0228 .0288 .0245 .0022 .0039 .0036 |
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Ge1 .31887 .20837 .49671 .0159 .0177 .0155 .0152 .0000 .0054 .0002 |
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S1 .2241 .0054 .4132 .0170 .0165 .0130 .0211 .0004 .0042 .0013 |
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S2 .5126 .2158 .8144 .0189 .0140 .0295 .0134 .0021 .0038 -.0041 |
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S3 .9481 .8217 .0809 .0185 .0191 .0171 .0193 -.0049 .0052 .0006 |
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Diaphorite |
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Armbruster T, Makovicky E, Berlepsch P, Sejkora J |
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European Journal of Mineralogy 15 (2003) 137-146 |
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Crystal structure, cation ordering, and polytypic character of diaphorite, |
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Pb2Ag3Sb3S8, a PbS-based structure |
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_database_code_amcsd 0006959 |
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17.8520 5.8870 15.8090 90 116.165 90 P2_1/c |
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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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Pb1 .18973 -.31003 .54127 .02062 .0184 .0194 .0237 .00031 .00901 .00138 |
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AgM1 .06451 .19426 .34402 .516 .0274 .0241 .0305 .0302 -.0002 .0144 .0019 |
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PbM1 .06451 .19426 .34402 .484 .0274 .0241 .0305 .0302 -.0002 .0144 .0019 |
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AgM2 .30967 .28176 .22247 .596 .0302 .0282 .0349 .0190 -.0021 .0027 .0012 |
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PbM2 .30967 .28176 .22247 .404 .0302 .0282 .0349 .0190 -.0021 .0027 .0012 |
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Ag3 .43323 .7581 .14479 .0436 .0519 .0362 .0634 -.0028 .0443 .0001 |
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Ag4 .19471 .7117 .28096 .0488 .0519 .0411 .0298 -.0007 -.0035 .0039 |
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Sb1 .31616 .21030 .46489 .01691 .0150 .0146 .0200 -.0001 .0066 -.0011 |
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Sb2 .43998 .76228 .39980 .01630 .0159 .0147 .0180 .0007 .0072 -.0005 |
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Sb3 -.06306 -.28248 .39950 .01611 .0151 .0157 .0174 .0007 .0070 .0022 |
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S1 .21050 .1518 .5268 .0258 .0274 .0165 .0451 .0004 .0266 .0014 |
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S2 -.07340 .1276 .3823 .0248 .0317 .0181 .0264 .0037 .0145 .0010 |
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S3 .29638 .6251 .45152 .0171 .0167 .0148 .0202 .0000 .0085 .0002 |
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S4 .17373 .1536 .2598 .0291 .0204 .0308 .0246 .0034 -.0006 .0012 |
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S5 .44417 .3501 .3896 .0235 .0301 .0150 .0332 -.0001 .0210 -.0001 |
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S6 .05450 .6754 .35830 .0203 .0144 .0256 .0207 .0003 .0077 -.0015 |
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S7 .34461 .8159 .23088 .0223 .0183 .0277 .0162 .0028 .0031 .0014 |
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S8 .43137 .1945 .62829 .0189 .0129 .0228 .0187 -.0005 .0050 .0028 |
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Struvite-K |
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Graeser S, Postl W, Bojar H P, Berlepsch P, Armbruster T, Raber T, Ettinger K, Walter F |
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European Journal of Mineralogy 20 (2008) 629-633 |
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Struvite-(K), KMgPO4*6H2O, the potassium equivalent of struvite - a new mineral |
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Locality: Lengenbach, Switzerland |
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_database_code_amcsd 0007262 |
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6.892 6.166 11.139 90 90 90 Pmn2_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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K 0 .3662 .0032 .0586 .069 .0497 .057 0 0 .0120 |
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Mg 0 .3825 .6492 .0201 .0220 .0169 .0215 0 0 .0018 |
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P 0 -.0073 .2756 .0169 .0184 .0148 .0174 0 0 -.0007 |
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O1 0 -.0214 .1381 .0275 .029 .028 .026 0 0 .003 |
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O2 0 -.2381 .3293 .0272 .035 .018 .028 0 0 .006 |
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O3 .1820 .1109 .3186 .0239 .0228 .0218 .027 -.0017 .002 -.003 |
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O4 1/2 .3104 .0627 .049 .097 .021 .029 0 0 0 |
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O5 1/2 .9147 .2409 .042 .020 .036 .071 0 0 -.031 |
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O6 .2209 .2690 .5387 .0309 .027 .048 .018 .007 .001 -.005 |
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O7 .2892 .5110 .2642 .0400 .041 .023 .056 .005 .024 .013 |
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H41 1/2 .300 -.016 .037 |
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H42 1/2 .256 .134 .037 |
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H51 .391 .985 .251 .037 |
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H61 .195 .251 .467 .037 |
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H62 .303 .196 .584 .037 |
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H71 .238 .401 .278 .037 |
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H72 .186 .578 .290 .037 |
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Rathite |
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Berlepsch P, Armbruster T, Topa D |
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Zeitschrift fur Kristallographie 217 (2002) 581-590 |
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Structural and chemical variations in rathite, Pb8Pb4-x(Tl2As2)x(Ag2As2)As16S40: |
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modulations of a parent structure |
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Locality: Valais, Switzerland |
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_database_code_amcsd 0011095 |
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8.496 7.969 25.122 90 100.704 90 P2_1/c |
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atom x y z occ Uiso |
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Pb1 .47494 .75704 .205583 .04036 |
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Pb2 .98078 .74922 .20540 .05976 |
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Pb3 .90270 .08494 .07178 .739 .0379 |
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Ag .4162 .0111 .0772 .474 .0448 |
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As1 .29987 .85369 .34169 .0274 |
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As2 .24640 .33506 .14689 .0311 |
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As3 .6847 .6605 .0417 .735 .0437 |
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As4 .13800 .67143 .05873 .0276 |
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As5 .4257 .0252 .0510 .526 .0352 |
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As6 .8732 .0374 .0780 .261 .075 |
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Sb1 .6884 .6243 .0380 .265 .066 |
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S1 .2564 .9974 .26341 .0313 |
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S2 .2476 .4798 .22331 .0274 |
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S3 .5068 .6830 .32623 .0262 |
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S4 .9017 .1712 .17828 .0321 |
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S5 .6976 .8377 .11176 .0291 |
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S6 .1656 .8802 .12022 .0320 |
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S7 .3641 .5211 .09716 .0289 |
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S8 .9572 .5086 .08998 .0404 |
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S9 .5888 .1974 .01482 .0434 |
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S10 .1794 .1800 .01016 .0321 |
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|
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Tripuhyite |
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Berlepsch P, Armbruster T, Brugger J, Criddle A J, Graeser S |
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Mineralogical Magazine 67 (2003) 31-46 |
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Tripuhyte, FeSbO4, revisited |
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Locality: Tripuhy, Minas Gerais, Brazil |
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_database_code_amcsd 0014565 |
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4.625 4.625 3.059 90 90 90 P4_2/mnm |
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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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Fe 0 0 0 .47 .0136 .0164 .0164 .08 -.01 0 0 |
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Sb 0 0 0 .53 .0136 .0164 .0164 .08 -.01 0 0 |
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O -.304 .304 0 .008 |
|
|
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Tripuhyite |
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Berlepsch P, Armbruster T, Brugger J, Criddle A J, Graeser S |
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Mineralogical Magazine 67 (2003) 31-46 |
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Tripuhyte, FeSbO4, revisited |
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Locality: Falotta, Grisons, Switzerland |
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_database_code_amcsd 0014566 |
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4.6433 4.6433 3.0815 90 90 90 P4_2/mnm |
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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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Fe 0 0 0 .53 .0070 .0091 .0091 .0029 .0007 0 0 |
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Sb 0 0 0 .47 .0070 .0091 .0091 .0029 .0007 0 0 |
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O .193 -.193 .5 .006 |
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|
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Teallite |
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Sejkora J, Berlepsch P, Makovicky E, Balic-Zunic T, Litochleb J |
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Neues Jahrbuch fur Mineralogie, Abhandlungen 177 (2002) 163-180 |
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Teallite from Radvanice near Trutnov (Czech Republic) |
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Sample: Isotropic refinement |
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Locality: Radvanice near Trutnov, Czech Republic |
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_database_code_amcsd 0014721 |
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11.4085 4.0860 4.2813 90 90 90 Pnma |
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atom x y z occ Uiso |
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Pb .1133 .25 .1128 .39 .0192 |
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Sn .1295 .25 .1044 .61 .0187 |
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S .3532 .25 .029 .93 .021 |
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Se .3532 .25 .029 .07 .021 |
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|
| Download AMC data (View Text File)
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Teallite |
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Sejkora J, Berlepsch P, Makovicky E, Balic-Zunic T, Litochleb J |
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Neues Jahrbuch fur Mineralogie, Abhandlungen 177 (2002) 163-180 |
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Teallite from Radvanice near Trutnov (Czech Republic) |
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Sample: Anisotropic refinement |
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Locality: Radvanice near Trutnov, Czech Republic |
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_database_code_amcsd 0014722 |
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11.4085 4.0860 4.2813 90 90 90 Pnma |
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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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Pb .1207 .25 .1089 .41 .0221 .0283 .0182 .0198 0 -.0016 0 |
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Sn .1207 .25 .1089 .59 .0221 .0265 .0169 .0176 0 .0004 0 |
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S .3533 .25 .0290 .93 .020 |
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Se .3533 .25 .0290 .07 .020 |
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Edenharterite |
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Berlepsch P |
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Schweizerische Mineralogische und Petrographische Mitteilungen 76 (1996) 147-157 |
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Crystal structure and crystal chemistry of the homeotypes edenharterite |
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(TlPbAs3S6) and jentschite (TlPbAs2SbS6) from Lengenbach, Binntal (Switzerland) |
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Locality: Lengenbach quarry, Binntal, Valais, Switzerland |
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_database_code_amcsd 0015410 |
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15.4764 47.602 5.8489 90 90 90 Fdd2 |
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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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Tl .2952 .03053 .1850 .0346 .0551 .0325 .0243 -.0054 -.0053 .0035 |
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Pb .02544 .12228 -.0008 .0201 .0402 .0169 .0120 -.0001 -.0002 -.0001 |
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As1 .0120 .03411 .1156 .93 .0240 .040 .017 .022 -.001 -.004 -.004 |
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Sb .0120 .03411 .1156 .07 .0240 .040 .017 .022 -.001 -.004 -.004 |
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As2 .0962 .07577 .5656 .0197 .036 .015 .014 .001 .002 -.001 |
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As3 .3029 .08303 .7757 .0199 .035 .020 .011 .000 -.003 .001 |
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S1 .3927 .0045 .621 .0232 .028 .016 .029 -.002 -.006 -.001 |
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S2 .4975 .0405 .001 .0258 .042 .028 .021 -.011 .009 -.010 |
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S3 .1425 .0809 .204 .0180 .038 .019 .008 .002 .001 .001 |
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S4 .2068 .0470 .682 .0205 .039 .013 .021 -.005 -.011 .002 |
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S5 -.1157 .0815 -.041 .0210 .035 .017 .018 .001 .006 -.005 |
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S6 .2209 .1213 .708 .0208 .041 .016 .014 -.002 .002 -.002 |
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Jentschite |
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Berlepsch P |
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Schweizerische Mineralogische und Petrographische Mitteilungen 76 (1996) 147-157 |
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Crystal structure and crystal chemistry of the homeotypes edenharterite |
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(TlPbAs3S6) and jentschite (TlPbAs2SbS6) from Lengenbach, Binntal (Switzerland) |
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Locality: Lengenbach quarry, Binntal, Valais, Switzerland |
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_database_code_amcsd 0015411 |
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8.0958 23.917 5.8876 90 108.063 90 P2_1/n |
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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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Tl .0964 .06125 .8597 .0344 .0392 .0304 .0398 -.0057 .0164 .0031 |
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Pb .0586 .25436 .9145 .0195 .0279 .0130 .0266 -.0010 .0149 .0000 |
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Sb -.4625 .07058 .4896 .55 .0195 .022 .0139 .030 .0040 .0086 -.0062 |
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As1 -.4625 .07058 .4896 .45 .0195 .022 .0139 .030 .0040 .0086 -.0062 |
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As2 -.3126 .15277 .0354 .0150 .019 .010 .024 .0005 .0116 -.029 |
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As3 .0966 .16492 .4450 .0188 .024 .015 .022 .0001 .012 .0009 |
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S1 .2784 .0122 .392 .0221 .022 .013 .038 -.002 .008 -.000 |
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S2 .4908 .0839 .869 .0244 .031 .027 .032 -.013 .020 -.008 |
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S3 -.2097 .1637 .7283 .0182 .023 .014 .026 -.002 .014 .000 |
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S4 -.0976 .0944 .257 .0184 .024 .011 .029 .001 .012 .005 |
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S5 .2732 .1634 .220 .0191 .021 .013 .035 -.001 .015 -.002 |
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S6 -.0612 .2426 .308 .0163 .025 .009 .032 -.001 .019 -.002 |
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Graeserite |
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Berlepsch P, Armbruster T |
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Schweizerische Mineralogische und Petrographische Mitteilungen 78 (1998) 1-9 |
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The crystal structure of Pb2+-bearing graeserite, Pb0.14(Fe,Ti)7AsO12+x(OH)2-x, |
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a mineral of the derbylite group |
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Locality: Gorb, Binn valley, Western Alps, Switzerland |
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_database_code_amcsd 0015412 |
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5.0053 14.272 7.1736 90 105.165 90 C2/m |
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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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Pb -.456 .5 .9367 .07 2.5 .002 .018 .043 0 -.017 0 |
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FeM1 0 .5 .5 .5714 .66 .0080 .0059 .0107 0 .0014 0 |
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TiM1 0 .5 .5 .4286 .66 .0080 .0059 .0107 0 .0014 0 |
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FeM2 .5 .62037 .5 .5714 .65 .0086 .0074 .0088 0 .0024 0 |
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TiM2 .5 .62037 .5 .4286 .65 .0086 .0074 .0088 0 .0024 0 |
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FeM3 -.3756 .81093 .8136 .5714 .61 .0078 .0072 .0085 .0013 .0026 .0008 |
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TiM3 -.3756 .81093 .8136 .4286 .61 .0078 .0072 .0085 .0013 .0026 .0008 |
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As -.2515 .5 .9169 .5 .96 .022 .0052 .0079 0 .0003 0 |
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O1 -.2702 .9016 .6626 1.08 .016 .012 .014 .000 .006 -.002 |
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O2 -.2608 .7046 .6798 .94 .012 .013 .011 .000 .004 -.002 |
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O3 .5 .7139 0 .90 .014 .009 .013 0 .005 0 |
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O4 .5 .9041 0 1.17 .020 .010 .016 0 .006 0 |
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O5 -.279 .5 .6500 .5 1.02 .012 .012 .018 0 .010 0 |
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OH5 -.279 .5 .6500 .5 1.02 .012 .012 .018 0 .010 0 |
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