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Cobaltite |
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Giese R F, Kerr P F |
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American Mineralogist 50 (1965) 1002-1014 |
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The crystal structures of ordered and disordered cobaltite |
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ordered, annealed after heating in a vacuum at 450 C |
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_database_code_amcsd 0000137 |
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5.582 5.582 5.582 90 90 90 Pca2_1 |
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atom x y z |
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Co -.010 .006 .011 |
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As .380 .381 .383 |
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S -.380 .380 -.382 |
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Cobaltite |
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Giese R F, Kerr P F |
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American Mineralogist 50 (1965) 1002-1014 |
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The crystal structures of ordered and disordered cobaltite |
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disordered, annealed after heating in a vacuum to 850 C |
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_database_code_amcsd 0000138 |
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5.582 5.582 5.582 90 90 90 Pa3 |
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atom x y z occ |
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Co 0 0 0 |
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As .380 .380 .380 .5 |
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S .380 .380 .380 .5 |
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Kernite |
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Cooper W F, Larsen F K, Coppens P, Giese R F |
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American Mineralogist 58 (1973) 21-31 |
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Electron population analysis of accurate diffraction data. V. Structure and |
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one-center charge refinement of the light-atom mineral kernite, |
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Na2B4O6(OH)2.3H2O |
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high order refinement |
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_database_code_amcsd 0000299 |
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7.0172 9.1582 15.6774 90 108.861 90 P2_1/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 .31955 .46475 .31101 .01072 .00354 .00228 .00043 .00308 .00017 |
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Na2 .18630 .36643 .07250 .01355 .00471 .00284 -.00044 -.00094 .00019 |
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B1 .55273 .16795 .42167 .00902 .00209 .00103 -.00053 .00129 -.00032 |
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B2 .55341 .23234 .26876 .00534 .00145 .00094 -.00002 .00084 .00020 |
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B3 .57436 .48043 .19985 .00546 .00127 .00086 .00008 .00083 .00010 |
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B4 .86821 .31364 .24187 .00445 .00315 .00177 .00042 .00116 .00007 |
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O1 .51303 .02489 .39723 .01180 .00155 .00084 -.00053 .00146 -.00007 |
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O2 .44005 .09874 .24093 .00771 .00125 .00079 -.00099 .00073 -.00001 |
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O3 .76703 .20541 .26847 .00498 .00246 .00199 .00121 .00126 .00080 |
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O4 .46474 .35118 .20878 .00406 .00116 .00110 -.00007 .00058 .00034 |
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O5 .79135 .44849 .21502 .00524 .00245 .00229 .00021 .00197 .00042 |
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O6 .06237 .29048 .23979 .00528 .00475 .00408 .00079 .00279 .00010 |
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O7 .58424 .29343 .01027 .02526 .00342 .00088 .00303 .00249 .00048 |
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O8 .77571 .03319 .06818 .01656 .00620 .00230 .00262 .00309 .00103 |
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O9 .56505 .27295 .36308 .01103 .00174 .00089 -.00121 .00137 -.00019 |
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O10 .03858 .06198 .41477 .01258 .00708 .00179 .00252 .00169 .00057 |
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O11 .16766 .11746 .07650 .01146 .00536 .00170 -.00030 .00036 -.00016 |
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Kernite |
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Cooper W F, Larsen F K, Coppens P, Giese R F |
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American Mineralogist 58 (1973) 21-31 |
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Electron population analysis of accurate diffraction data. V. Structure and |
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one-center charge refinement of the light-atom mineral kernite, |
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Na2B4O6(OH)2.3H2O |
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Extended L-Shell refinement |
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_database_code_amcsd 0000300 |
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7.0172 9.1582 15.6774 90 108.861 90 P2_1/c |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 .31940 .46486 .31097 .01103 .00344 .00234 .00036 .00317 .00012 |
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Na2 .18559 .36636 .07246 .01323 .00466 .00290 -.00042 -.00091 .00014 |
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B1 .55295 .16774 .42155 .00707 .00202 .00091 -.00021 .00097 -.00031 |
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B2 .55325 .23269 .26884 .00451 .00111 .00086 .00006 .00093 .00010 |
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B3 .57400 .48041 .19969 .00451 .00111 .00085 .00006 .00093 .00010 |
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B4 .86821 .31393 .24181 .00402 .00278 .00146 .00025 .00089 -.00015 |
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O1 .51259 .02511 .39723 .01115 .00133 .00070 -.00053 .00143 -.00008 |
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O2 .44033 .09885 .24093 .00700 .00088 .00072 -.00076 .00063 .00003 |
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O3 .76728 .20593 .26852 .00445 .00219 .00183 .00125 .00115 .00072 |
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O4 .46498 .35091 .20892 .00359 .00089 .00102 .00002 .00061 .00028 |
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O5 .79154 .44846 .21539 .00494 .00210 .00215 .00015 .00191 .00032 |
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O6 .06226 .29059 .24056 .00494 .00437 .00392 .00085 .00259 .00015 |
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O7 .58495 .29393 .01012 .02527 .00275 .00085 .00334 .00262 .00043 |
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O8 .77557 .03310 .06811 .01665 .00604 .00226 .00309 .00306 .00123 |
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O9 .56538 .27256 .36302 .01036 .00143 .00078 -.00102 .00116 -.00019 |
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O10 .03886 .06227 .41516 .01164 .00701 .00156 .00289 .00133 .00064 |
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O11 .16732 .11727 .07639 .01103 .00519 .00160 -.00031 .00018 -.00023 |
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H1 .2367 .1008 .1315 3.90 |
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H2 .1039 .1971 .2509 4.30 |
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H3 .9571 .1113 .3781 4.60 |
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H4 .5652 .3675 .0404 3.30 |
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H5 .1066 .0241 .3817 5.40 |
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H6 .7115 .1129 .0474 3.30 |
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H7 .2243 .4679 .4925 12.6 |
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H8 .0211 .0822 .0773 7.90 |
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Sulfoborite |
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Giese R F, Penna G |
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American Mineralogist 68 (1983) 255-261 |
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The crystal structure of sulfoborite, Mg3SO4(B(OH)4)2(OH)F |
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_database_code_amcsd 0000890 |
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10.132 12.537 7.775 90 90 90 Pnma |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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B .3186 .5028 .0854 0.00157 0.00100 0.00184 0.00012 0.00064 -.00036 |
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Mg1 .1838 .25 .4849 0.00190 0.00106 0.00305 0 -.00026 0 |
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Mg2 .0687 .6261 .2504 0.00184 0.00133 0.00317 0.00000 0.00041 0.00042 |
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S .4883 .25 .3901 0.00174 0.00115 0.00238 0 0.00087 0 |
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F .4700 .75 .1468 0.00179 0.00124 0.00424 0 -.00160 0 |
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O1 .4939 .6538 .5019 0.00345 0.00160 0.00406 -.00126 0.00257 -.00161 |
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O2 .3538 .25 .3167 0.00179 0.00305 0.00441 0 -.00161 0 |
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O3 .0851 .25 .2479 0.00319 0.00229 0.00426 0 -.00472 0 |
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Oh4 .1699 .4091 .4674 0.00371 0.00103 0.00255 -.00032 -.00570 -.00006 |
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Oh5 .1800 .4968 .1532 0.00136 0.00157 0.00374 -.00045 0.00066 -.00099 |
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Oh6 .1496 .5965 .4931 0.00302 0.00115 0.00344 0.00068 -.00133 -.00019 |
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Oh7 .1985 .75 .1985 0.00131 0.00163 0.00244 0 -.00061 0 |
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Oh8 .4081 .5241 .2297 0.00252 0.00197 0.00275 -.00096 -.00118 0.00074 |
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H1 .1480 .4560 .1110 -0.32 |
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H2 .1750 .4260 .375 0.61 |
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H3 .3550 .3620 .0470 -0.24 |
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H4 .3950 .4940 .2980 0.15 |
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H5 .2290 .75 .2540 -1.40 |
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|
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