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Coquandite |
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Bindi L, Biagioni C, Ceccantini L, Batoni M, Menchetti S |
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Mineralogical Magazine 78 (2014) 871-888 |
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Coquandite, Sb6+xO8+x(SO4)(OH)x*(H2O)1-x (x=0.3), from the Cetine mine, |
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Tuscany, Italy: crystal structure and revision of the chemical formula |
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Locality: Cetine mine, Tuscany, Italy |
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_database_code_amcsd 0020507 |
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11.4292 29.772 11.2989 91.152 119.266 92.624 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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Sb1 .79855 .05344 .57964 .0249 .0255 .0262 .0238 .0017 .0128 .0016 |
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Sb2 .47237 .05297 .27550 .0249 .0261 .0264 .0235 .0015 .0130 .0014 |
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Sb3 .43496 .06298 .92130 .0264 .0273 .0279 .0251 .0018 .0138 .0015 |
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Sb4 .08071 .06620 .24726 .0266 .0278 .0280 .0249 .0017 .0137 .0016 |
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Sb5 .77062 .07329 .91580 .0282 .0294 .0299 .0264 .0019 .0145 .0020 |
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Sb6 .73778 .06416 .20723 .0266 .0276 .0284 .0252 .0017 .0139 .0018 |
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Sb7 .08464 .05013 .56753 .0219 .0228 .0234 .0208 .0015 .0116 .0014 |
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Sb8 .35068 .16394 .03202 .0210 .0218 .0223 .0195 .0015 .0106 .0010 |
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Sb9 .31797 .16912 .37710 .0226 .0236 .0239 .0207 .0016 .0113 .0008 |
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Sb10 .69723 .17244 .71694 .0222 .0231 .0236 .0210 .0016 .0116 .0011 |
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Sb11 .72270 .18742 .03575 .0224 .0236 .0240 .0207 .0014 .0117 .0010 |
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Sb12 .03938 .17742 .07858 .0234 .0244 .0245 .0223 .0018 .0122 .0008 |
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Sb13 .98371 .15290 .71995 .0228 .0241 .0245 .0214 .0018 .0123 .0017 |
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Sb14 .63954 .15770 .32996 .0244 .0254 .0255 .0234 .0018 .0128 .0013 |
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Sb15 .03785 .16962 .44655 .0229 .0244 .0244 .0211 .0016 .0121 .0011 |
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Sb16 .34543 .18622 .71256 .0248 .0260 .0262 .0231 .0019 .0128 .0011 |
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Sb17 .27806 .27115 .88901 .0268 .0277 .0283 .0247 .0017 .0139 .0015 |
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Sb18 .89645 .25541 .51073 .0281 .0294 .0299 .0260 .0020 .0143 .0015 |
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Sb19 .63086 .27205 .21556 .0283 .0297 .0296 .0267 .0019 .0148 .0015 |
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Sb20 .20795 .27929 .51048 .0234 .0245 .0248 .0219 .0015 .0121 .0008 |
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Sb21 .95548 .27089 .83956 .0273 .0287 .0289 .0257 .0018 .0144 .0011 |
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Sb22 .63467 .28567 .89309 .0285 .0300 .0301 .0272 .0020 .0153 .0017 |
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Sb23 .22172 .27846 .16132 .0211 .0222 .0224 .0198 .0014 .0113 .0009 |
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Sb24 .49569 .38869 .64627 .0201 .0209 .0211 .0192 .0015 .0106 .0013 |
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Sb25 .14373 .38357 .63175 .0217 .0230 .0227 .0207 .0015 .0117 .0013 |
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Sb26 .82635 .38804 .96463 .0273 .0283 .0287 .0258 .0018 .0140 .0009 |
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Sb27 .81693 .37931 .32088 .0215 .0224 .0225 .0202 .0014 .0110 .0008 |
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Sb28 .49639 .39326 .31382 .0206 .0217 .0218 .0194 .0014 .0109 .0012 |
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Sb29 .14634 .38466 .96155 .0231 .0244 .0241 .0217 .0017 .0119 .0013 |
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Sb30a .7791 .38202 .6368 .5 .0285 .0301 .0304 .0257 .0022 .0142 .0015 |
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Sb30b .8655 .37848 .6623 .5 .0233 .0243 .0248 .0220 .0013 .0122 .0014 |
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Sb31 .49500 .50471 .18228 .0267 .0283 .0281 .0251 .0019 .0141 .0014 |
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Sb32 .4790 .48284 .4832 .5 .0267 .0287 .0280 .0253 .0014 .0146 .0004 |
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S1 .1305 .04252 .9391 .0255 .026 .026 .026 .0015 .013 .0006 |
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S2 .4312 .06938 .5734 .0246 .024 .025 .025 .0007 .012 -.0004 |
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S3 .5603 .27283 .5180 .0309 .033 .032 .031 .002 .017 .0019 |
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S4 .5004 .38608 .9922 .0265 .028 .026 .027 .0018 .015 .0013 |
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S5 .1421 .40027 .2941 .0289 .030 .029 .028 .0008 .015 .0014 |
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O1 .2500 .0691 .9522 .049 .048 .046 .058 .004 .030 .007 |
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O2 .0432 .0726 .9596 .042 .047 .049 .033 .009 .022 .012 |
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O3 .0604 .0195 .8033 .049 .049 .049 .048 .003 .023 .004 |
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O4 .1790 .0092 .0411 .047 .049 .047 .047 .003 .025 .003 |
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O5 .5096 .0832 .7140 .036 .039 .036 .037 .002 .020 .007 |
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O6 .3194 .0985 .5039 .036 .037 .038 .030 .003 .015 .003 |
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O7 .3762 .0238 .5650 .044 .043 .049 .039 .002 .021 .001 |
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O8 .5154 .0740 .5066 .038 .044 .040 .038 .006 .024 .011 |
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O9 .6133 .2913 .6566 .052 .054 .044 .061 .005 .030 -.007 |
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O10 .4364 .2443 .4811 .049 .048 .056 .046 .002 .027 -.001 |
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O11 .5304 .3092 .4250 .050 .053 .053 .042 .001 .022 .000 |
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O12 .6629 .2460 .5139 .045 .052 .044 .042 .002 .025 -.004 |
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O13 .5778 .3467 .0517 .049 .048 .050 .052 .003 .026 .007 |
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O14 .3578 .3752 .9111 .041 .048 .037 .045 .002 .029 .000 |
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O15 .5281 .4205 .0963 .049 .056 .044 .046 .002 .026 .008 |
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O16 .5454 .4044 .8981 .052 .054 .054 .057 -.006 .035 .010 |
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O17 .0807 .3724 .1673 .053 .062 .056 .048 -.012 .032 -.003 |
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O18 .0748 .4419 .2794 .045 .050 .048 .034 .002 .020 .003 |
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O19 .1055 .3770 .3855 .051 .050 .058 .057 -.004 .035 .004 |
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O20 .2884 .3999 .3735 .044 .048 .043 .048 .001 .030 .001 |
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O21 .0403 .2403 .4622 .041 .040 .051 .032 .002 .018 -.002 |
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O22 .3085 .2496 .0719 .040 .043 .051 .031 -.002 .022 -.002 |
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O23 .9466 .3852 .8876 .044 .049 .045 .047 .002 .031 .003 |
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O24 .7288 .1283 .2376 .043 .045 .047 .039 .003 .021 -.006 |
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O25 .4581 .1165 .2381 .044 .046 .050 .038 .004 .022 .002 |
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O26 .0771 .3720 .7645 .036 .052 .039 .023 .009 .023 .004 |
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O27 .9197 .1856 .5512 .049 .066 .048 .041 -.002 .033 -.002 |
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O28 .6908 .3878 .7633 .041 .043 .043 .038 -.001 .021 .000 |
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O29 .9493 .3867 .5144 .046 .045 .049 .042 .003 .019 -.002 |
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O30 .6901 .3913 .3880 .042 .042 .043 .048 .004 .026 -.005 |
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O31 .7051 .2256 .8796 .040 .043 .043 .032 .002 .018 .004 |
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O32 .2326 .1910 .4807 .041 .046 .042 .039 -.001 .025 -.008 |
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O33 .1634 .1577 .6427 .044 .051 .044 .038 .006 .023 .011 |
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O34 .9212 .1951 .1490 .041 .043 .039 .047 .005 .026 .000 |
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O35 .7972 .3123 .3325 .040 .039 .044 .037 -.001 .020 -.001 |
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O36 .8741 .2048 .7763 .042 .043 .044 .045 .002 .027 .002 |
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O37 .2059 .2105 .2253 .044 .048 .044 .041 .002 .023 .000 |
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O38 .6691 .0661 .3831 .041 .034 .044 .032 .002 .006 .001 |
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O39 .1361 .3192 .6002 .047 .046 .047 .054 .007 .029 .000 |
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O40 .8022 .3213 .9618 .042 .041 .042 .040 .004 .019 .004 |
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O41 .4995 .4594 .3111 .048 .048 .054 .044 .003 .025 .011 |
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O42 .0261 .0749 .3877 .037 .053 .040 .029 -.002 .028 .002 |
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O43 .3049 .2506 .6896 .045 .041 .040 .045 .009 .013 .019 |
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O44 .8534 .4456 .6643 .5 .047 .049 .050 .044 .003 .023 .003 |
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OH44 .8534 .4456 .6643 .5 .047 .049 .050 .044 .003 .023 .003 |
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O45 .6435 .0692 .9930 .046 .060 .049 .031 .002 .024 .003 |
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O46 .0876 .2469 .7930 .043 .045 .050 .042 .008 .028 .002 |
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O47 .6856 .2591 .0773 .046 .063 .052 .031 -.004 .031 .002 |
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O48 .9019 .0852 .1159 .040 .042 .045 .036 .002 .021 .005 |
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O49 .1422 .1315 .2511 .040 .040 .039 .046 .004 .024 .006 |
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O50 .5394 .4045 .5044 .041 .058 .051 .027 .015 .029 .010 |
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O51 .3469 .2059 .8905 .041 .044 .050 .031 .000 .020 .011 |
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O52 .9452 .0960 .5874 .044 .050 .046 .043 .002 .028 .006 |
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O53 .4321 .1278 .9439 .043 .045 .044 .043 .002 .025 .001 |
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O54 .7587 .2270 .3299 .046 .049 .046 .046 .002 .026 .000 |
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O55 .5245 .0481 .1238 .038 .056 .039 .016 -.001 .015 .004 |
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O56 .7951 .1260 .6725 .038 .035 .043 .034 .000 .016 -.003 |
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O57 .7577 .1419 .8981 .040 .041 .043 .038 .000 .022 .002 |
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O58 .5274 .1934 .1676 .047 .049 .047 .048 .003 .027 .001 |
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O59 .0377 .2467 .0231 .041 .046 .046 .029 .000 .016 .005 |
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O60 .9071 .0153 .5136 .050 .047 .048 .048 .004 .017 .002 |
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O61 .1465 .3189 .9795 .046 .049 .049 .043 .006 .023 .002 |
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O62 .4884 .4532 .6694 .045 .042 .053 .046 .001 .026 -.006 |
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Wat63 .341 .5063 .413 .5 .050 .045 .045 .06 .000 .021 -.005 |
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OH64 .3217 .4899 .7653 .049 .049 .045 .046 .002 .019 .006 |
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Wat65 .8730 .5052 .4935 .047 .053 .043 .051 .005 .030 .006 |
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Wat66 .8371 .4870 .8988 .050 .055 .054 .039 .008 .021 .007 |
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Wat67 .0122 .2882 .2483 .046 .052 .045 .041 .001 .023 .001 |
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View JMOL 3-D Structure (permalink) |
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