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Franckeite |
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Makovicky E, Petricek V, Dusek M, Topa D |
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American Mineralogist 96 (2011) 1686-1702 |
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The crystal structure of franckeite, Pb21.7Sn9.3Fe4.0Sb8.1S56.9 |
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Locality: San Jose, Bolivia |
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_database_code_amcsd 0018603 |
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5.805 5.856 17.338 94.97 88.45 89.94 C-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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Sn1 .25 .25 0 .57 .0259 .0357 .0082 .0344 .0004 .0082 .0005 |
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Fe1 .25 .25 0 .43 .0259 .0357 .0082 .0344 .0004 .0082 .0005 |
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S1 .2882 .6070 .08270 .0468 .090 .0156 .035 .0010 .006 .0007 |
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Pb2 .63901 .97083 -.23153 .74 .0353 .0269 .0301 .0484 -.0008 .0000 .0010 |
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Sn2 .63901 .97083 -.23153 .26 .0353 .0269 .0301 .0484 -.0008 .0000 .0010 |
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Pb3 .17797 .95073 -.41250 .265 .0353 .0300 .0314 .0443 .0077 .0057 .0051 |
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Sn3 .17797 .95073 -.41250 .735 .0353 .0300 .0314 .0443 .0077 .0057 .0051 |
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S2 .1435 .9653 -.2660 .0354 .0207 .0236 .061 .0028 .0043 .0025 |
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S3 .1349 .4239 -.4040 .0556 .058 .074 .033 -.028 .0047 -.005 |
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Mrazekite |
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Effenberger H, Krause W, Belendorff K, Bernhardt H J, Medenbach O, Hybler J, Petricek V |
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The Canadian Mineralogist 32 (1994) 365-372 |
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Revision of the crystal structure of mrazekite, Bi2Cu3(OH)2O2(PO4)2.2H2O |
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_database_code_amcsd 0005364 |
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9.065 6.340 21.239 90 101.57 90 P2_1/n |
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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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Bi1 .36464 .25135 .04570 .0185 .0160 .0155 .0003 .0034 .0002 |
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Bi2 .38662 .19971 .20523 .0173 .0161 .0147 .0000 .0031 .0000 |
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Cu1 0 0 0 .0171 .0173 .0248 -.0016 .0037 -.0001 |
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Cu2 0 .5 0 .0174 .0167 .0248 .0023 .0039 .0007 |
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Cu3 .3719 .7251 .1251 .0276 .0134 .0151 .0000 .0035 .0002 |
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Cu4 .7461 .4532 .2469 .0171 .0188 .0247 -.0024 .0041 .0001 |
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P1 .7237 .2688 .0281 .0178 .0164 .0166 .0007 .0042 .0004 |
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P2 .0284 .2192 .2226 .0181 .0160 .0147 -.0001 .0042 .0001 |
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O11 .631 .247 .0803 .020 .036 .028 .002 .007 .0000 |
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O12 .809 .064 .0224 .026 .015 .037 -.002 .006 .0000 |
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O13 .610 .315 -.0345 .030 .033 .014 -.006 .004 -.003 |
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O14 .832 .460 .0417 .022 .022 .031 .000 .005 .000 |
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O21 .115 .189 .1690 .012 .027 .017 -.002 .001 .000 |
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O22 -.056 .013 .2299 .020 .020 .033 .000 .006 -.002 |
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O23 -.081 .407 .2086 .022 .022 .039 .000 .009 .002 |
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O24 .147 .267 .2847 .023 .032 .019 .001 .005 -.001 |
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Oo1 .378 .025 .1200 .023 .018 .019 .004 .004 .003 |
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Oo2 .372 .425 .1307 .022 .014 .020 .002 .005 .000 |
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OH1 .652 .195 .2068 .024 .020 .019 -.001 .005 .000 |
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OH2 .099 .254 .0436 .018 .018 .026 .002 .003 .002 |
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Wat1 .065 .769 .1050 .034 .052 .026 -.008 .004 -.001 |
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Wat2 .685 .735 .1403 .064 .065 .021 -.012 -.002 .000 |
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Vistepite |
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Hybler J, Petricek V, Jurek K, Skala R, Cisarova I |
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The Canadian Mineralogist 35 (1997) 1283-1292 |
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Structure determination of vistepite SnMn4B2Si4O16(OH)2: Isotypism with |
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bustamite, revised crystallographic data and composition |
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_database_code_amcsd 0005531 |
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6.973 7.365 7.665 89.94 62.94 76.88 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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Sn 0 0 0 .0067 .0090 .0044 -.0021 -.0009 .0016 |
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Mn1 .8108 .2762 -.2634 .0129 .0165 .0076 -.0041 -.0028 .0028 |
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Mn2 .3042 .2866 -.2623 .0083 .0156 .0095 -.0011 -.0007 .0026 |
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Si1 .0742 .3274 .2426 .0060 .013 .007 -.0036 -.002 .0030 |
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Si2 .5327 .3252 .2216 .006 .015 .006 -.003 -.001 .0022 |
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B -.252 .122 .431 .012 .013 .007 -.007 -.005 .005 |
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H .32 .02 .33 .10 |
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O1 -.141 -.0431 .2885 .015 .013 .012 -.007 -.005 .003 |
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O2 .1201 .2174 .0375 .017 .017 .009 -.009 -.005 .002 |
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O3 .5650 .2549 .4109 .012 .017 .012 -.001 -.006 -.001 |
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O4 .7282 .1939 .0237 .013 .014 .012 -.004 -.006 .005 |
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O5 -.0897 .2296 .4247 .010 .015 .011 -.009 -.004 .003 |
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O6 .3012 .2750 .2618 .013 .020 .015 -.009 -.004 .007 |
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O7 -.016 .5495 .2636 .014 .013 .017 -.002 -.008 .001 |
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O8 .513 .5445 .2045 .013 .016 .014 -.004 -.006 .001 |
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O9 -.357 .0827 .6397 .012 .016 .007 -.006 -.001 .005 |
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Gladite |
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Petricek V, Makovicky E |
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The Canadian Mineralogist 44 (2006) 189-206 |
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Interpretation of selected structures of the bismuthinite - aikinite |
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series as commensurately modulated structures |
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Sample: superspace refinement |
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_database_code_amcsd 0006075 |
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4.0044 33.5754 11.4795 90 90 90 Pmcn |
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atom x y z |
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Cu .25 .23789 .7206 |
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PbM21 .25 .16509 .31807 |
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BiM22 .25 .51313 .34316 |
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BiM23 .25 .84572 .35117 |
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BiM11 .25 .05623 .52112 |
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BiM12 .25 .39201 .50692 |
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BiM13 .25 .72923 .52636 |
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S11 .25 -.01777 .3723 |
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S12 .25 .31306 .3710 |
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S13 .25 .64840 .3919 |
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S21 .25 .20821 .5380 |
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S22 .25 .54190 .5518 |
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S23 .25 .88090 .5515 |
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S31 .25 .10229 .7134 |
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S32 .25 .43318 .7088 |
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S33 .25 .76942 .7255 |
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Gladite |
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Petricek V, Makovicky E |
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The Canadian Mineralogist 44 (2006) 189-206 |
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Interpretation of selected structures of the bismuthinite - aikinite |
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series as commensurately modulated structures |
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Sample: supercell refinement |
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_database_code_amcsd 0006076 |
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4.0044 33.5754 11.4795 90 90 90 Pmcn |
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atom x y z |
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Cu .25 .23789 .7206 |
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PbM21 .25 .16509 .31807 |
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BiM22 .25 .51313 .34316 |
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BiM23 .25 .84572 .35117 |
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BiM11 .25 .05623 .52112 |
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BiM12 .25 .39201 .50692 |
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BiM13 .25 .72923 .52636 |
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S11 .25 -.01777 .3723 |
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S12 .25 .31306 .3710 |
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S13 .25 .64840 .3919 |
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S21 .25 .20821 .5380 |
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S22 .25 .54189 .5518 |
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S23 .25 .88089 .5515 |
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S31 .25 .10229 .7134 |
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S32 .25 .43318 .7088 |
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S33 .25 .76942 .7255 |
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Gladite |
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Petricek V, Makovicky E |
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The Canadian Mineralogist 44 (2006) 189-206 |
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Interpretation of selected structures of the bismuthinite - aikinite series as |
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commensurately modulated structures |
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Locality: synthetic |
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_database_code_amcsd 0006077 |
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4.0044 11.198 11.4795 90 90 90 Pmcn |
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atom x y z occ Uiso |
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Cu .25 .7137 .7206 .33 .0499 |
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PbM2 .25 .52394 .33747 .338 .0466 |
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BiM2 .25 .52394 .33747 .662 .0466 |
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BiM1 .25 .17747 .51813 .0432 |
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S1 .25 -.0563 .3784 .0413 |
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S2 .25 .6310 .5471 .0410 |
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S3 .25 .3049 .7159 .0391 |
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Gladite |
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Petricek V, Makovicky E |
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The Canadian Mineralogist 44 (2006) 189-206 |
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Interpretation of selected structures of the bismuthinite - aikinite series as |
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commensurately modulated structures |
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Locality: synthetic |
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Sample: oversubstituted gladite |
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_database_code_amcsd 0006078 |
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4.0100 11.1963 11.502 90 90 90 Pmcn |
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atom x y z occ Uiso |
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Cu1 .25 .7141 .7206 .25 .0426 |
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Cu2 .25 .7057 .7324 .138 .040 |
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PbM2 .25 .52284 .33716 .3975 .04163 |
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BiM2 .25 .52284 .33716 .6025 .04163 |
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BiM1 .25 .17793 .51838 .03650 |
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S1 .25 -.0563 .3782 .0330 |
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S2 .25 .6317 .5473 .0344 |
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S3 .25 .3052 .7158 .0324 |
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Salzburgite |
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Petricek V, Makovicky E |
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The Canadian Mineralogist 44 (2006) 189-206 |
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Interpretation of selected structures of the bismuthinite - aikinite series as |
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commensurately modulated structures |
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Locality: synthetic |
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_database_code_amcsd 0006079 |
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4.0074 11.2031 11.5133 90 90 90 Pmcn |
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atom x y z occ Uiso |
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Cu .25 .7131 .7195 .4 .0389 |
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PbM2 .25 .52239 .33675 .405 .0356 |
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BiM2 .25 .52239 .33675 .595 .0356 |
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BiM1 .25 .17810 .51825 .02951 |
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S1 .25 -.0566 .3784 .0276 |
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S2 .25 .6317 .5466 .0255 |
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S3 .25 .3047 .7151 .0257 |
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Paarite |
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Petricek V, Makovicky E |
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The Canadian Mineralogist 44 (2006) 189-206 |
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Interpretation of selected structures of the bismuthinite - aikinite series as |
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commensurately modulated structures |
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Locality: synthetic |
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_database_code_amcsd 0006080 |
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4.007 11.1996 11.5123 90 90 90 Pmcn |
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atom x y z occ Uiso |
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Cu .25 .7123 .7196 .415 .0518 |
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PbM2 .25 .52211 .33656 .425 .0480 |
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BiM2 .25 .52211 .33656 .575 .0480 |
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BiM1 .25 .17807 .51824 .0435 |
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S1 .25 -.0558 .3786 .0411 |
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S2 .25 .6317 .5468 .0415 |
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S3 .25 .3045 .7158 .0400 |
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Krupkaite |
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Petricek V, Makovicky E |
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The Canadian Mineralogist 44 (2006) 189-206 |
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Interpretation of selected structures of the bismuthinite - aikinite series as |
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commensurately modulated structures |
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Locality: synthetic |
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_database_code_amcsd 0006081 |
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4.0145 11.2023 11.5604 90 90 90 Pmcn |
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atom x y z occ Uiso |
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Cu .25 .7114 .7295 .5 .0405 |
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PbM2 .25 .52013 .33561 .5 .0307 |
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BiM2 .25 .52013 .33561 .5 .0370 |
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BiM1 .25 .17885 .51850 .0331 |
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S1 .25 -.0561 .3787 .0306 |
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S2 .25 .6324 .5465 .0306 |
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S3 .25 .3047 .7160 .0317 |
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Protolithionite |
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Weiss Z, Rieder M, Smrcok L, Petricek V, Bailey S W |
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European Journal of Mineralogy 5 (1993) 493-502 |
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Refinement of the crystal structures of two "protolithionites" |
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Sample : 1M |
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_database_code_amcsd 0006481 |
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5.3655 9.293 10.198 90 100.47 90 C2/m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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KMi 0 .5 0 .92 .0221 .0075 .0080 0 .0021 0 |
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NaMi 0 .5 0 .09 .0221 .0075 .0080 0 .0021 0 |
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CaMi 0 .5 0 .01 .0221 .0075 .0080 0 .0021 0 |
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RbMi 0 .5 0 .01 .0221 .0075 .0080 0 .0021 0 |
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AlM1 0 0 .5 .11 .0069 .0025 .0030 0 .0011 0 |
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MgM1 0 0 .5 .01 .0069 .0025 .0030 0 .0011 0 |
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FeM1 0 0 .5 .72 .0069 .0025 .0030 0 .0011 0 |
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MnM1 0 0 .5 .03 .0069 .0025 .0030 0 .0011 0 |
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LiM1 0 0 .5 .11 .0069 .0025 .0030 0 .0011 0 |
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AlM2 0 .3307 .5 .18 .0060 .0026 .0029 0 .0006 0 |
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MgM2 0 .3307 .5 .01 .0060 .0026 .0029 0 .0006 0 |
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FeM2 0 .3307 .5 .65 .0060 .0026 .0029 0 .0006 0 |
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MnM2 0 .3307 .5 .02 .0060 .0026 .0029 0 .0006 0 |
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LiM2 0 .3307 .5 .11 .0060 .0026 .0029 0 .0006 0 |
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SiT .0755 .1666 .2253 .745 .0062 .0025 .0027 0 .0008 0 |
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AlT .0755 .1666 .2253 .255 .0062 .0025 .0027 0 .0008 0 |
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O1 .0487 0 .1676 .0230 .0042 .0043 0 .0007 0 |
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O2 .3085 .2466 .1671 .0162 .0068 .0040 -.0026 .0012 -.0001 |
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O3 .1321 .1668 .3905 .0137 .0043 .0031 .0002 .0013 0 |
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OH .1245 .5 .3929 .49 .0093 .0059 .0038 0 .0011 0 |
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F .1245 .5 .3929 .495 .0093 .0059 .0038 0 .0011 0 |
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Cl .1245 .5 .3929 .015 .0093 .0059 .0038 0 .0011 0 |
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Protolithionite |
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Weiss Z, Rieder M, Smrcok L, Petricek V, Bailey S W |
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European Journal of Mineralogy 5 (1993) 493-502 |
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Refinement of the crystal structures of two "protolithionites" |
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Sample : 3T |
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Note: x-coordinate of M3 changed in order to obey symmetry constraints |
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_database_code_amcsd 0006482 |
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5.309 5.309 29.818 90 90 120 P3_112 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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KMi -.1178 .1178 .8333 .92 .0265 .0265 .0008 .0136 -.0001 -.0001 |
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NaMi -.1178 .1178 .8333 .03 .0265 .0265 .0008 .0136 -.0001 -.0001 |
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RbMi -.1178 .1178 .8333 .04 .0265 .0265 .0008 .0136 -.0001 -.0001 |
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CaMi -.1178 .1178 .8333 .01 .0265 .0265 .0008 .0136 -.0001 -.0001 |
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FeM1 .8976 .4488 0 .67 .011 .011 .0002 .006 .0003 .0003 |
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MnM1 .8976 .4488 0 .01 .011 .011 .0002 .006 .0003 .0003 |
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LiM1 .8976 .4488 0 .12 .011 .011 .0002 .006 .0003 .0003 |
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AlM2 .2356 .1178 0 .68 .011 .011 .0002 .010 -.0005 -.0005 |
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FeM2 .2356 .1178 0 .25 .011 .011 .0002 .010 -.0005 -.0005 |
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MnM2 .2356 .1178 0 .01 .011 .011 .0002 .010 -.0005 -.0005 |
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FeM3 .5612 .7806 0 .67 .011 .011 .0004 .008 -.0004 -.0004 |
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MnM3 .5612 .7806 0 .01 .011 .011 .0004 .008 -.0004 -.0004 |
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LiM3 .5612 .7806 0 .25 .011 .011 .0004 .008 -.0004 -.0004 |
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SiT1 .2212 -.2093 -.0913 .715 .010 .009 .0003 .0064 .0000 .0000 |
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AlT1 .2212 -.2093 -.0913 .285 .010 .009 .0003 .0064 .0000 .0000 |
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SiT2 .5496 .4454 -.0911 .77 .010 .007 .0002 .0048 -.0001 .0001 |
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AlT2 .5496 .4454 -.0911 .23 .010 .007 .0002 .0048 -.0001 .0001 |
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O1 .2330 -.1873 -.0362 .017 .023 .0005 .0011 -.0001 .0000 |
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O2 .5372 .4269 -.0356 .019 .014 .0002 .009 .0001 .0002 |
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O3 .3664 .1199 -.1132 .028 .014 .0004 .007 -.0001 .0001 |
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O4 -.1163 .5963 -.1095 .018 .025 .0004 .007 -.0002 -.0003 |
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O5 .4070 -.3622 -.1099 .028 .028 .0004 .020 .0004 .0004 |
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OH -.0683 .1137 -.0343 .47 .011 .011 .0003 .002 .0000 -.0002 |
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F -.0683 .1137 -.0343 .53 .011 .011 .0003 .002 .0000 -.0002 |
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Lindackerite |
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Hybler J, Ondrus P, CiSarova I, Petricek V, Veselovsky F |
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European Journal of Mineralogy 15 (2003) 1035-1042 |
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Crystal structure of lindackerite, (Cu,Co,Ni)Cu4(AsO4)2(AsO3OH)2*9H2O |
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from Jachymov, Czech Republic |
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Sample: #MZKJ |
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Locality: Jachymov, Czech Republic |
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_database_code_amcsd 0007023 |
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6.440 8.065 10.411 85.44 79.38 84.65 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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As1 -.0764 .3829 .3645 .0131 .0135 .0092 .0165 -.0048 -.003 .0030 |
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As2 .4236 -.0110 .3321 .0105 .0116 .0085 .0113 -.0058 -.0012 .0028 |
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Cu1 .3924 .3654 .4424 .0168 .0128 .0123 .0264 -.0048 -.0039 -.0033 |
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Cu2 .9004 -.0752 .4004 .0140 .0136 .0132 .0158 -.0070 -.0025 .0031 |
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CoM .5 0 0 .27 .0162 .020 .017 .0110 -.0099 -.0004 .0053 |
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NiM .5 0 0 .15 .0162 .020 .017 .0110 -.0099 -.0004 .0053 |
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CuM .5 0 0 .52 .0162 .020 .017 .0110 -.0099 -.0004 .0053 |
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O11 .015 .5197 .2431 .030 .046 .018 .022 -.015 .010 .004 |
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O12 -.320 .4388 .4482 .016 .013 .011 .023 -.002 -.004 .001 |
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O13 .092 .3313 .4669 .018 .017 .012 .027 -.009 -.010 .007 |
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OH14 -.111 .2071 .2876 .019 .026 .014 .019 -.007 -.005 -.001 |
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O21 .398 -.0763 .1882 .019 .026 .022 .009 -.013 -.001 -.002 |
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O22 .187 -.0351 .4335 .013 .010 .014 .015 -.005 -.001 .003 |
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O23 .614 -.1265 .3937 .017 .011 .015 .025 -.005 -.007 .006 |
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O24 .479 .1949 .3138 .016 .022 .009 .017 -.009 .000 .006 |
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Wat1 -.066 .379 .020 .41 .05 .10 .03 .02 -.03 -.01 .010 |
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Wat2 .460 .543 .199 .078 .08 .032 .02 .006 -.032 -.004 |
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Wat31 .399 -.217 -.040 .49 .030 .04 .03 .024 -.012 -.003 -.002 |
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Wat32 .229 -.063 -.056 .54 .041 .05 .04 .03 -.010 -.005 .009 |
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Wat33 .375 .252 .039 .42 .033 .05 .03 .02 0 .008 -.008 |
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Wat34 .166 .150 .011 .57 .064 .06 .08 .04 -.01 -.01 .02 |
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Wat4 .000 -.1592 .2289 .020 .024 .019 .018 -.013 -.002 .003 |
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| Download AMC data (View Text File)
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|
| |
|
Lindackerite |
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Hybler J, Ondrus P, CiSarova I, Petricek V, Veselovsky F |
| |
European Journal of Mineralogy 15 (2003) 1035-1042 |
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Crystal structre of lindackerite, (Cu,Co,Ni)Cu4(AsO4)2(AsO3OH)2*9H2O |
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from Jachymov, Czech Republic |
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Sample: #J688 |
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Locality: Jachymov, Czech Republic |
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_database_code_amcsd 0007024 |
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6.415 8.048 10.332 85.41 79.50 84.71 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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As1 -.07649 .38404 .36430 .0151 .0146 .0142 .0167 .0001 -.0018 -.0053 |
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As2 .42333 -.00981 .33156 .0125 .0123 .0143 .0109 -.0017 .0002 -.0046 |
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Cu1 .39252 .36543 .44220 .0193 .0141 .0187 .0267 .0006 -.0038 -.0132 |
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Cu2 .90005 -.07489 .40049 .0151 .0126 .0202 .0128 -.0021 .0001 -.0065 |
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CuM .5 0 0 .958 .0160 .0182 .0209 .0086 -.0048 .0009 -.0029 |
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O11 .0128 .5198 .2449 .030 .045 .020 .022 -.002 .000 -.003 |
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O12 -.3218 .4383 .4497 .020 .015 .020 .025 .000 .000 -.013 |
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O13 .0926 .3278 .4688 .0191 .017 .017 .025 -.003 -.007 -.004 |
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Oh14 -.1121 .2060 .2891 .0197 .022 .017 .021 .000 -.004 -.009 |
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O21 .3974 -.0756 .1858 .019 .022 .024 .011 -.007 .003 -.006 |
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O22 .1871 -.0356 .4331 .0149 .013 .018 .012 -.003 .002 -.006 |
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O23 .6121 -.1308 .3950 .0178 .016 .017 .021 -.001 -.003 -.002 |
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O24 .4817 .1930 .3129 .019 .022 .016 .019 -.002 -.002 -.004 |
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Wat1 -.077 .383 .0207 .52 .070 .04 .045 .027 -.042 -.018 .011 |
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Wat2 .4610 .5414 .1989 .084 .082 .047 .135 .016 -.054 -.026 |
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Wat31 .398 -.2186 -.0393 .52 .036 .045 .040 .024 -.015 .000 -.011 |
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Wat32 .225 -.0655 -.0537 .52 .031 .028 .039 .024 -.003 -.002 -.004 |
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Wat33 .3640 .265 .0356 .52 .045 .057 .047 .030 -.005 -.002 -.008 |
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Wat34 .163 .154 .0086 .53 .057 .040 .089 .039 .003 -.009 .003 |
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Wat4 .0009 -.1583 .2269 .022 .020 .028 .019 -.008 .002 -.008 |
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H41 .151 -.144 .218 .038 |
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H42 .01 -.233 .233 .038 |
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| Download AMC data (View Text File)
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Ravatite |
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Petricek V, Cisarova I, Hummel L, Kroupa J, Brezina B |
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Acta Crystallographica B46 (1990) 830-832 |
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Oriental disorder in phenanthrene. Structure determination at 248, 295, 339 |
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and 344 K |
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Locality: synthetic |
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_database_code_amcsd 0009843 |
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8.441 6.140 9.438 90 97.96 90 P2_1 |
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atom x y z Uiso |
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C1 .1668 .0992 -.3038 .0759 |
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C2 .0751 -.070 -.3550 .0842 |
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C3 .0368 -.231 -.2648 .0758 |
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C4 .0945 -.225 -.1213 .0643 |
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C5 .2289 -.201 .1860 .0881 |
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C6 .2948 -.181 .3272 .0852 |
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C7 .3867 -.001 .3754 .0904 |
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C8 .4122 .157 .2813 .0831 |
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C9 .3783 .309 .0364 .0703 |
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C10 .3205 .294 -.1026 .0661 |
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C11 .2263 .113 -.1562 .0579 |
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C12 .1908 -.055 -.0639 .0491 |
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C13 .2551 -.0407 .0869 .0529 |
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C14 .3489 .143 .1351 .0595 |
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| Download AMC data (View Text File)
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beta-Cu7PSe6 |
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Gaudin E, Boucher F, Petricek V, Taulelle F, Evain M |
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Acta Crystallographica B56 (2000) 402-408 |
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Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type |
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ionic conductors. II. beta- and gamma-Cu7PSe6 |
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Note: T = 293 K |
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_database_code_amcsd 0009919 |
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10.1080 10.1080 10.1080 90 90 90 P2_13 |
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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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P .7485 .7485 .7485 .0103 .0103 .0103 .0103 -.0002 -.0002 -.0002 |
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Se1a .87477 .87477 .87477 .0148 .0148 .0148 .0148 -.0026 -.0026 -.0026 |
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Se1b .37079 .37645 .88083 .0134 .0132 .0145 .0124 -.0026 -.0018 -.0029 |
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Se2 .23601 .23601 .23601 .0210 .0210 .021 .021 .0022 .0022 .0022 |
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Se3 .49079 .49079 .49079 .0221 .0221 .0221 .0221 .0041 .0041 .0041 |
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Cu1 .0720 -.0892 -.2696 .0463 .0316 .0495 .0579 .0003 .0025 -.0029 |
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Cu2a .0024 .0034 .2795 .68 .059 .077 .080 .0213 .005 .010 .056 |
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Cu2b .0636 .0578 .2639 .32 .032 .036 .032 .028 -.003 .004 .005 |
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Cu3 .3608 .3608 .3608 .199 .199 .199 .199 -.088 -.088 -.088 |
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gamma-Cu7PSe6 |
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Gaudin E, Boucher F, Petricek V, Taulelle F, Evain M |
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Acta Crystallographica B56 (2000) 402-408 |
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Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type |
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ionic conductors. II. beta- and gamma-Cu7PSe6 |
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Note: T = 353 K |
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_database_code_amcsd 0009920 |
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10.1130 10.1130 10.1130 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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P .75 .75 .75 .0098 .0098 .0098 .0098 0 0 0 |
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Se1 .87576 .87576 .87576 .01623 .01622 .01622 .01622 -.00362 -.00362 -.00362 |
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Se2 .25 .25 .25 .0330 .0330 .033 .033 0 0 0 |
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Se3 .5 .5 .5 .0273 .0273 .0273 .0273 0 0 0 |
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Cu1 .0787 .0787 .2673 .314 .0511 .0479 .0479 .057 -.0008 -.0008 .004 |
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Cu2 .016 .016 .2757 .179 .068 .09 .09 .030 -.019 -.019 .06 |
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Cu3 .1286 .1286 .3714 .27 .243 .24 .24 .24 -.101 -.101 -.101 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Natrite |
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Dusek M, Chapuis G, Meyer M, Petricek V |
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Acta Crystallographica B59 (2003) 337-352 |
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Sodium carbonate revisited |
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Locality: synthetic |
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Sample: Gamma phase, T = 295 K |
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_database_code_amcsd 0009928 |
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8.920 5.245 6.050 90 101.35 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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Na1 0 0 0 .01731 .01757 .01860 .01713 0 .00672 0 |
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Na2 0 0 .5 .01673 .01919 .01561 .01686 0 .00714 0 |
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Na3 .17055 .5 .74801 .02554 .02174 .02568 .0307 0 .00888 0 |
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C .16446 .5 .24914 .01155 .0111 .01219 .0119 0 .0037 0 |
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O1 .10159 .29384 .28535 .02607 .0318 .01881 .0299 -.00956 .01172 .00055 |
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O2 .28987 .5 .17757 .02274 .0148 .0324 .0237 0 .0104 0 |
|
|
| Download AMC data (View Text File)
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Natrite |
|
Dusek M, Chapuis G, Meyer M, Petricek V |
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Acta Crystallographica B59 (2003) 337-352 |
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Sodium carbonate revisited |
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Locality: synthetic |
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Sample: Delta phase, T = 110 K |
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_database_code_amcsd 0009929 |
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8.898 5.237 5.996 90 101.87 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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Na1 0 0 0 .00886 .00927 .00910 .00885 0 .00338 0 |
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Na2 0 0 .5 .00855 .01018 .00779 .00831 0 .00332 0 |
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Na3 .17125 .5 .74784 .01267 .01204 .01238 .01448 0 .00482 0 |
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C .16454 .5 .24887 .00695 .0071 .00690 .0072 0 .00232 0 |
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O1 .10175 .29345 .28667 .01312 .01620 .00969 .01463 -.00452 .00584 .00021 |
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O2 .28941 .5 .17472 .01135 .00874 .01506 .0115 0 .00509 0 |
|
|
| Download AMC data (View Text File)
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| |
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Levyclaudite-(Sb) |
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Evain M, Petricek V, Moelo Y, Maurel C |
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Acta Crystallographica B62 (2006) 775-789 |
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First (3+2)-dimensional superspace approach to the structure of |
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levyclaudite-(Sb), a member of the cylindrite-type minerals |
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Locality: synthetic |
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_database_code_amcsd 0009944 |
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3.6661 6.3138 11.9028 92.490 90.590 89.986 C-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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Pb .05541 .24113 .36783 .475 .03573 .0382 .03020 .0390 .00096 .00807 .00192 |
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Sb .05541 .2411 .3678 .204 .03573 .0382 .03020 .0390 .00096 .00807 .00192 |
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Sn 0 0 0 .851 .01480 .0137 .00983 .0208 .00043 .00029 .00055 |
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Cu .0029 .0057 .1147 .149 .0229 .0180 .0138 .037 .0009 .0004 .0021 |
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S1 .5033 .84278 .12342 .68 .0177 .0193 .0133 .0205 -.0005 -.0005 .0008 |
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S2 .0402 .2583 .59639 .0310 .0395 .0295 .0237 .0002 .0052 .0019 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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AgNbO3 |
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Fabry J, Zikmund Z, Kania A, Petricek V |
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Acta Crystallographica C56 (2000) 916-918 |
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Structural study of AgNbO3 at room temperature |
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_cod_database_code 1100917 |
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_database_code_amcsd 0018277 |
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5.5462 5.6028 15.6365 90.00 90.00 90.00 Pbcm |
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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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Ag1 .75770 .22738 .75 .01280 .0128 .0123 .0133 -.00211 .0000 .0000 |
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Ag2 .75550 .25 .5 .01280 .0113 .01410 .0130 .0000 .0000 .00107 |
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Nb .74525 .72338 .625014 .00590 .0051 .0040 .0085 -.00014 -.00061 .00031 |
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O1 .6978 .7664 .75 .0090 .0118 .0119 .0031 .0009 .0000 .0000 |
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O2 .8043 .75 .5 .0095 .0100 .0127 .0059 .0000 .0000 .0004 |
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O3 .4662 .5364 .61132 .0088 .0064 .0084 .0115 -.0033 -.0013 .0014 |
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O4 -.0334 .4727 .63865 .0092 .0086 .0077 .0114 .0030 .0010 .0013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
|
| |
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