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Perraultite |
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Sokolova E, Day M C, Hawthorne F C, Agakhanov A A, Camara F, Uvarova Y A, Della Ventura G |
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The Canadian Mineralogist 59 (2021) 1-15 |
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From structure topology to chemical composition. XXIX. Revision of the crystal |
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structure of perraultite, NaBaMn4Ti2(Si2O7)2O2(OH)2F, a seidozerite-supergroup |
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TS-block mineral from the Oktyabr'skii massiff, Ukraine, and discreditation of surkhobite |
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Locality: Oktyabr'skii massif, Donetsk region, Ukraine |
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_database_code_amcsd 0020975 |
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10.741 13.841 11.079 108.174 99.186 89.99 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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MnMO(1) 0 0 .5 .63 .00825 .0062 .0075 .0112 .00007 .00093 .00343 |
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Fe2+MO(1) 0 0 .5 .30 .00825 .0062 .0075 .0112 .00007 .00093 .00343 |
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Fe3+MO(1) 0 0 .5 .02 .00825 .0062 .0075 .0112 .00007 .00093 .00343 |
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ZnMO(1) 0 0 .5 .02 .00825 .0062 .0075 .0112 .00007 .00093 .00343 |
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MgMO(1) 0 0 .5 .01 .00825 .0062 .0075 .0112 .00007 .00093 .00343 |
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AlMO(1) 0 0 .5 .005 .00825 .0062 .0075 .0112 .00007 .00093 .00343 |
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ZrMO(1) 0 0 .5 .005 .00825 .0062 .0075 .0112 .00007 .00093 .00343 |
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MnMO(2) .5 0 .5 .63 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 |
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Fe2+MO(2) .5 0 .5 .30 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 |
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Fe3+MO(2) .5 0 .5 .02 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 |
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ZnMO(2) .5 0 .5 .02 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 |
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MgMO(2) .5 0 .5 .01 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 |
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AlMO(2) .5 0 .5 .005 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 |
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ZrMO(2) .5 0 .5 .005 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 |
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MnMO(3) .24838 .87343 .48770 .63 .00776 .00648 .00740 .00921 .00076 .00131 .00235 |
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Fe2+MO(3) .24838 .87343 .48770 .30 .00776 .00648 .00740 .00921 .00076 .00131 .00235 |
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Fe3+MO(3) .24838 .87343 .48770 .02 .00776 .00648 .00740 .00921 .00076 .00131 .00235 |
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ZnMO(3) .24838 .87343 .48770 .02 .00776 .00648 .00740 .00921 .00076 .00131 .00235 |
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MgMO(3) .24838 .87343 .48770 .01 .00776 .00648 .00740 .00921 .00076 .00131 .00235 |
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AlMO(3) .24838 .87343 .48770 .005 .00776 .00648 .00740 .00921 .00076 .00131 .00235 |
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ZrMO(3) .24838 .87343 .48770 .005 .00776 .00648 .00740 .00921 .00076 .00131 .00235 |
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MnMO(4) .74689 .87093 .49025 .63 .00785 .00686 .00750 .00922 .00032 .00146 .00262 |
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Fe2+MO(4) .74689 .87093 .49025 .30 .00785 .00686 .00750 .00922 .00032 .00146 .00262 |
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Fe3+MO(4) .74689 .87093 .49025 .02 .00785 .00686 .00750 .00922 .00032 .00146 .00262 |
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ZnMO(4) .74689 .87093 .49025 .02 .00785 .00686 .00750 .00922 .00032 .00146 .00262 |
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MgMO(4) .74689 .87093 .49025 .01 .00785 .00686 .00750 .00922 .00032 .00146 .00262 |
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AlMO(4) .74689 .87093 .49025 .005 .00785 .00686 .00750 .00922 .00032 .00146 .00262 |
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ZrMO(4) .74689 .87093 .49025 .005 .00785 .00686 .00750 .00922 .00032 .00146 .00262 |
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MnMO(5) .49753 .74723 .49547 .63 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 |
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Fe2+MO(5) .49753 .74723 .49547 .30 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 |
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Fe3+MO(5) .49753 .74723 .49547 .02 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 |
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ZnMO(5) .49753 .74723 .49547 .02 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 |
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MgMO(5) .49753 .74723 .49547 .01 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 |
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AlMO(5) .49753 .74723 .49547 .005 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 |
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ZrMO(5) .49753 .74723 .49547 .005 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 |
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TiMH(1) .53378 .31997 .20268 .92 .00556 .00493 .00531 .00683 .00067 .00149 .00221 |
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NbMH(1) .53378 .31997 .20268 .08 .00556 .00493 .00531 .00683 .00067 .00149 .00221 |
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TiMH(2) .53351 .78119 .20066 .92 .00566 .00489 .00507 .00723 .00067 .00157 .00196 |
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NbMH(2) .53351 .78119 .20066 .08 .00566 .00489 .00507 .00723 .00067 .00157 .00196 |
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Si(1) .77783 .95008 .23880 .00590 .0057 .0052 .0067 .0005 .0015 .0014 |
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Si(2) .30102 .95095 .23684 .00599 .0057 .0053 .0069 .0008 .0014 .0016 |
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Si(3) .77813 .16840 .23814 .00574 .0058 .0052 .0064 .0010 .0016 .0018 |
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Si(4) .30023 .16904 .23767 .00586 .0056 .0055 .0066 .0004 .0013 .0020 |
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BaAP(1) 0 0 0 .01068 .01113 .01074 .00989 .00082 .00199 .00272 |
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KAP(2) .49963 .03578 .00007 .41 .0308 .0147 .0561 .0187 .0008 .0038 .0072 |
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BaAP(2) .49963 .03578 .00007 .08 .0308 .0147 .0561 .0187 .0008 .0038 .0072 |
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RbAP(2) .49963 .03578 .00007 .03 .0308 .0147 .0561 .0187 .0008 .0038 .0072 |
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NaBP(1) .25 .25 0 .74 .0130 .0195 .0151 .0032 .0118 .0018 .0011 |
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CaBP(1) .25 .25 0 .25 .0130 .0195 .0151 .0032 .0118 .0018 .0011 |
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NaBP(2) .75 .25 0 .68 .0121 .0184 .0130 .0033 -.0089 .0007 .0008 |
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CaBP(2) .75 .25 0 .30 .0121 .0184 .0130 .0033 -.0089 .0007 .0008 |
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O(1) .90437 .91856 .17663 .0107 .0091 .0119 .0138 .0049 .0058 .0061 |
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O(2) .15495 .91749 .17383 .0107 .0074 .0120 .0140 -.0016 .0001 .0066 |
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O(3) .66365 .22114 .17299 .0100 .0091 .0108 .0118 .0044 .0027 .0058 |
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O(4) .39438 .22217 .17394 .0102 .0094 .0114 .0114 -.0012 .0026 .0057 |
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O(5) .66352 .86496 .17115 .0097 .0094 .0076 .0110 -.0025 .0022 .0014 |
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O(6) .39450 .86586 .17199 .0097 .0089 .0078 .0115 .0038 .0021 .0014 |
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O(7) .40305 .66962 .17398 .0106 .0096 .0085 .0137 -.0007 .0059 .0015 |
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O(8) .65453 .66956 .17208 .0108 .0073 .0090 .0144 .0019 -.0003 .0023 |
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O(9) .72537 .05000 .20068 .0094 .0090 .0062 .0130 -.0002 .0005 .0040 |
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O(10) .33998 .05024 .19769 .0095 .0110 .0065 .0129 .0025 .0053 .0041 |
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O(11) .80699 .97656 .39455 .0088 .0091 .0090 .0073 .0006 .0008 .0016 |
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O(12) .32079 .97945 .39313 .0093 .0099 .0099 .0075 .0003 .0010 .0020 |
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O(13) .30960 .71842 .39388 .0089 .0089 .0092 .0072 .0004 .0013 .0006 |
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O(14) .31839 .21915 .39332 .0088 .0095 .0089 .0075 .0001 .0013 .0018 |
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OXOM(1) .56498 .35495 .37534 .0099 .0092 .0111 .0080 .0006 .0004 .0014 |
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OXOM(2) .56385 .83178 .37291 .0105 .0093 .0134 .0082 -.0009 .0005 .0031 |
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OhXOA(1) .56402 .60170 .41054 .85 .0114 .0118 .0123 .0095 .0006 .0014 .0028 |
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FXOA(1) .56402 .60170 .41054 .15 .0114 .0118 .0123 .0095 .0006 .0014 .0028 |
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OhXOA(2) .56399 .10444 .41416 .84 .0105 .0101 .0107 .0098 .0007 .0017 .0022 |
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FXOA(2) .56399 .10444 .41416 .16 .0105 .0101 .0107 .0098 .0007 .0017 .0022 |
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FXPM .50062 .27386 .00091 .0126 .0151 .0138 .0078 .0005 .0011 .0020 |
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H(1) .547 .585 .317 .85 .01366 |
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H(2) .548 .083 .3205 .84 .01254 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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Perraultite |
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Yamnova N A, Egorov-Tismenko Y K, Pekov I V |
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Crystallography Reports 43 (1998) 401-410 |
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Crystal structure of perraultite from the coastal region of the Sea of Azov |
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Locality: Sea of Azov, Mariupol massif, Ukraine |
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_database_code_amcsd 0012356 |
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10.731 13.841 20.845 90 95.06 90 C2 |
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atom x y z occ Biso |
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BaA1 0 .0265 0 .68 |
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BaA2 0 .5666 0 .5 .70 |
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KA2 0 .5666 0 .4 .70 |
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BaA3 .7603 .7809 .4996 .5 .93 |
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KA3 .7603 .7809 .4996 .4 .93 |
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NaA4 0 .542 .5 .70 |
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NaA5 0 .036 .5 .5 .97 |
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CaA5 0 .036 .5 .5 .97 |
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NaA6 .252 .776 .0025 .75 .88 |
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CaA6 .252 .776 .0025 .25 .88 |
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FeM1 .8729 .0344 .2554 1.43 |
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MnM2 .8759 .2712 .2446 1.46 |
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FeM3 .8776 .5252 .2558 .97 |
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MnM4 .8735 .7768 .2447 .8 .77 |
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ZrM4 .8735 .7768 .2447 .15 .77 |
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FeM4 .8735 .7768 .2447 .05 .77 |
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MnM5 .1236 .4158 .2533 .9 1.35 |
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FeM6 .1194 .8963 .2422 .65 |
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MnM7 .1214 .1487 .2470 .44 |
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MnM8 .1227 .6536 .2498 .97 |
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Ti1 .7420 .0102 .4041 .90 |
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Ti2 .7229 .5433 .3972 .70 |
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Ti3 .0157 .2512 .1016 .92 .32 |
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Nb3 .0157 .2512 .1016 .08 .32 |
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Ti4 .0151 .7930 .1014 .92 .19 |
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Nb4 .0151 .7930 .1014 .08 .19 |
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Si1 .9739 .1739 .3803 1.0 |
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Si2 .9799 .6550 .3797 1.2 |
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Si3 .2587 .4184 .1174 .6 |
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Si4 .2890 .9246 .1201 .9 |
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Si5 .280 .1364 .1204 .7 |
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Si6 .255 .6332 .1195 1.5 |
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Si7 .984 .3977 .3847 .8 |
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Si8 .980 .8808 .3788 1.0 |
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OH1 0 .799 0 .8 |
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OH2 .034 .023 .2058 .5 1.2 |
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F2 .034 .023 .2058 .5 1.2 |
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OH3 .200 .791 .2933 .5 1.3 |
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F3 .200 .791 .2933 .5 1.3 |
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O4 .971 .398 .3049 .8 |
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OH5 0 .235 0 1.1 |
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O6 .267 .409 .195 1.2 |
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O7 .967 .1565 .3051 1.3 |
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O8 .285 .649 .196 .5 |
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O9 .297 .137 .202 1.5 |
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O10 .152 .893 .087 1.2 |
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O11 .391 .3907 .0857 1.3 |
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O12 .967 .644 .298 1.5 |
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O13 .290 .9073 .1978 1.4 |
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OH14 .039 .537 .2062 .5 1.9 |
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F14 .039 .537 .2062 .5 1.9 |
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O15 .962 .898 .3026 .8 |
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OH16 .7652 .0084 .5030 .5 |
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OH17 .717 .779 .2963 .5 1.2 |
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F17 .717 .779 .2963 .5 1.2 |
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O18 .383 .2045 .0840 1.0 |
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O19 .726 .031 .3084 1.4 |
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O20 .024 .791 .1831 1.0 |
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O21 .144 .700 .0847 .9 |
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O22 .033 .268 .1899 .5 |
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O23 .710 .523 .3133 1.4 |
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O24 .327 .027 .1000 .6 |
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O25 .854 .644 .4197 1.7 |
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O26 .606 .955 .4159 1.6 |
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O27 .123 .633 .4203 1.5 |
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O28 .857 .894 .4164 1.2 |
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O29 .378 .843 .0878 1.6 |
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O30 .887 .105 .4154 2.3 |
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O31 .092 .107 .4136 1.6 |
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O32 .603 .437 .4139 1.7 |
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O33 .148 .3460 .0855 .6 |
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O34 .137 .1516 .0872 .4 |
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O35 .867 .451 .4133 .6 |
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O36 .209 .523 .0981 1.2 |
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O37 .036 .282 .3988 1.9 |
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O38 .022 .768 .4005 1.8 |
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O39 .390 .649 .0886 1.1 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
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