Coquandite Bindi L, Biagioni C, Ceccantini L, Batoni M, Menchetti S Mineralogical Magazine 78 (2014) 871-888 Coquandite, Sb6+xO8+x(SO4)(OH)x*(H2O)1-x (x=0.3), from the Cetine mine, Tuscany, Italy: crystal structure and revision of the chemical formula Locality: Cetine mine, Tuscany, Italy _database_code_amcsd 0020507 11.4292 29.772 11.2989 91.152 119.266 92.624 P-1 atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Sb1 .79855 .05344 .57964 .0249 .0255 .0262 .0238 .0017 .0128 .0016 Sb2 .47237 .05297 .27550 .0249 .0261 .0264 .0235 .0015 .0130 .0014 Sb3 .43496 .06298 .92130 .0264 .0273 .0279 .0251 .0018 .0138 .0015 Sb4 .08071 .06620 .24726 .0266 .0278 .0280 .0249 .0017 .0137 .0016 Sb5 .77062 .07329 .91580 .0282 .0294 .0299 .0264 .0019 .0145 .0020 Sb6 .73778 .06416 .20723 .0266 .0276 .0284 .0252 .0017 .0139 .0018 Sb7 .08464 .05013 .56753 .0219 .0228 .0234 .0208 .0015 .0116 .0014 Sb8 .35068 .16394 .03202 .0210 .0218 .0223 .0195 .0015 .0106 .0010 Sb9 .31797 .16912 .37710 .0226 .0236 .0239 .0207 .0016 .0113 .0008 Sb10 .69723 .17244 .71694 .0222 .0231 .0236 .0210 .0016 .0116 .0011 Sb11 .72270 .18742 .03575 .0224 .0236 .0240 .0207 .0014 .0117 .0010 Sb12 .03938 .17742 .07858 .0234 .0244 .0245 .0223 .0018 .0122 .0008 Sb13 .98371 .15290 .71995 .0228 .0241 .0245 .0214 .0018 .0123 .0017 Sb14 .63954 .15770 .32996 .0244 .0254 .0255 .0234 .0018 .0128 .0013 Sb15 .03785 .16962 .44655 .0229 .0244 .0244 .0211 .0016 .0121 .0011 Sb16 .34543 .18622 .71256 .0248 .0260 .0262 .0231 .0019 .0128 .0011 Sb17 .27806 .27115 .88901 .0268 .0277 .0283 .0247 .0017 .0139 .0015 Sb18 .89645 .25541 .51073 .0281 .0294 .0299 .0260 .0020 .0143 .0015 Sb19 .63086 .27205 .21556 .0283 .0297 .0296 .0267 .0019 .0148 .0015 Sb20 .20795 .27929 .51048 .0234 .0245 .0248 .0219 .0015 .0121 .0008 Sb21 .95548 .27089 .83956 .0273 .0287 .0289 .0257 .0018 .0144 .0011 Sb22 .63467 .28567 .89309 .0285 .0300 .0301 .0272 .0020 .0153 .0017 Sb23 .22172 .27846 .16132 .0211 .0222 .0224 .0198 .0014 .0113 .0009 Sb24 .49569 .38869 .64627 .0201 .0209 .0211 .0192 .0015 .0106 .0013 Sb25 .14373 .38357 .63175 .0217 .0230 .0227 .0207 .0015 .0117 .0013 Sb26 .82635 .38804 .96463 .0273 .0283 .0287 .0258 .0018 .0140 .0009 Sb27 .81693 .37931 .32088 .0215 .0224 .0225 .0202 .0014 .0110 .0008 Sb28 .49639 .39326 .31382 .0206 .0217 .0218 .0194 .0014 .0109 .0012 Sb29 .14634 .38466 .96155 .0231 .0244 .0241 .0217 .0017 .0119 .0013 Sb30a .7791 .38202 .6368 .5 .0285 .0301 .0304 .0257 .0022 .0142 .0015 Sb30b .8655 .37848 .6623 .5 .0233 .0243 .0248 .0220 .0013 .0122 .0014 Sb31 .49500 .50471 .18228 .0267 .0283 .0281 .0251 .0019 .0141 .0014 Sb32 .4790 .48284 .4832 .5 .0267 .0287 .0280 .0253 .0014 .0146 .0004 S1 .1305 .04252 .9391 .0255 .026 .026 .026 .0015 .013 .0006 S2 .4312 .06938 .5734 .0246 .024 .025 .025 .0007 .012 -.0004 S3 .5603 .27283 .5180 .0309 .033 .032 .031 .002 .017 .0019 S4 .5004 .38608 .9922 .0265 .028 .026 .027 .0018 .015 .0013 S5 .1421 .40027 .2941 .0289 .030 .029 .028 .0008 .015 .0014 O1 .2500 .0691 .9522 .049 .048 .046 .058 .004 .030 .007 O2 .0432 .0726 .9596 .042 .047 .049 .033 .009 .022 .012 O3 .0604 .0195 .8033 .049 .049 .049 .048 .003 .023 .004 O4 .1790 .0092 .0411 .047 .049 .047 .047 .003 .025 .003 O5 .5096 .0832 .7140 .036 .039 .036 .037 .002 .020 .007 O6 .3194 .0985 .5039 .036 .037 .038 .030 .003 .015 .003 O7 .3762 .0238 .5650 .044 .043 .049 .039 .002 .021 .001 O8 .5154 .0740 .5066 .038 .044 .040 .038 .006 .024 .011 O9 .6133 .2913 .6566 .052 .054 .044 .061 .005 .030 -.007 O10 .4364 .2443 .4811 .049 .048 .056 .046 .002 .027 -.001 O11 .5304 .3092 .4250 .050 .053 .053 .042 .001 .022 .000 O12 .6629 .2460 .5139 .045 .052 .044 .042 .002 .025 -.004 O13 .5778 .3467 .0517 .049 .048 .050 .052 .003 .026 .007 O14 .3578 .3752 .9111 .041 .048 .037 .045 .002 .029 .000 O15 .5281 .4205 .0963 .049 .056 .044 .046 .002 .026 .008 O16 .5454 .4044 .8981 .052 .054 .054 .057 -.006 .035 .010 O17 .0807 .3724 .1673 .053 .062 .056 .048 -.012 .032 -.003 O18 .0748 .4419 .2794 .045 .050 .048 .034 .002 .020 .003 O19 .1055 .3770 .3855 .051 .050 .058 .057 -.004 .035 .004 O20 .2884 .3999 .3735 .044 .048 .043 .048 .001 .030 .001 O21 .0403 .2403 .4622 .041 .040 .051 .032 .002 .018 -.002 O22 .3085 .2496 .0719 .040 .043 .051 .031 -.002 .022 -.002 O23 .9466 .3852 .8876 .044 .049 .045 .047 .002 .031 .003 O24 .7288 .1283 .2376 .043 .045 .047 .039 .003 .021 -.006 O25 .4581 .1165 .2381 .044 .046 .050 .038 .004 .022 .002 O26 .0771 .3720 .7645 .036 .052 .039 .023 .009 .023 .004 O27 .9197 .1856 .5512 .049 .066 .048 .041 -.002 .033 -.002 O28 .6908 .3878 .7633 .041 .043 .043 .038 -.001 .021 .000 O29 .9493 .3867 .5144 .046 .045 .049 .042 .003 .019 -.002 O30 .6901 .3913 .3880 .042 .042 .043 .048 .004 .026 -.005 O31 .7051 .2256 .8796 .040 .043 .043 .032 .002 .018 .004 O32 .2326 .1910 .4807 .041 .046 .042 .039 -.001 .025 -.008 O33 .1634 .1577 .6427 .044 .051 .044 .038 .006 .023 .011 O34 .9212 .1951 .1490 .041 .043 .039 .047 .005 .026 .000 O35 .7972 .3123 .3325 .040 .039 .044 .037 -.001 .020 -.001 O36 .8741 .2048 .7763 .042 .043 .044 .045 .002 .027 .002 O37 .2059 .2105 .2253 .044 .048 .044 .041 .002 .023 .000 O38 .6691 .0661 .3831 .041 .034 .044 .032 .002 .006 .001 O39 .1361 .3192 .6002 .047 .046 .047 .054 .007 .029 .000 O40 .8022 .3213 .9618 .042 .041 .042 .040 .004 .019 .004 O41 .4995 .4594 .3111 .048 .048 .054 .044 .003 .025 .011 O42 .0261 .0749 .3877 .037 .053 .040 .029 -.002 .028 .002 O43 .3049 .2506 .6896 .045 .041 .040 .045 .009 .013 .019 O44 .8534 .4456 .6643 .5 .047 .049 .050 .044 .003 .023 .003 OH44 .8534 .4456 .6643 .5 .047 .049 .050 .044 .003 .023 .003 O45 .6435 .0692 .9930 .046 .060 .049 .031 .002 .024 .003 O46 .0876 .2469 .7930 .043 .045 .050 .042 .008 .028 .002 O47 .6856 .2591 .0773 .046 .063 .052 .031 -.004 .031 .002 O48 .9019 .0852 .1159 .040 .042 .045 .036 .002 .021 .005 O49 .1422 .1315 .2511 .040 .040 .039 .046 .004 .024 .006 O50 .5394 .4045 .5044 .041 .058 .051 .027 .015 .029 .010 O51 .3469 .2059 .8905 .041 .044 .050 .031 .000 .020 .011 O52 .9452 .0960 .5874 .044 .050 .046 .043 .002 .028 .006 O53 .4321 .1278 .9439 .043 .045 .044 .043 .002 .025 .001 O54 .7587 .2270 .3299 .046 .049 .046 .046 .002 .026 .000 O55 .5245 .0481 .1238 .038 .056 .039 .016 -.001 .015 .004 O56 .7951 .1260 .6725 .038 .035 .043 .034 .000 .016 -.003 O57 .7577 .1419 .8981 .040 .041 .043 .038 .000 .022 .002 O58 .5274 .1934 .1676 .047 .049 .047 .048 .003 .027 .001 O59 .0377 .2467 .0231 .041 .046 .046 .029 .000 .016 .005 O60 .9071 .0153 .5136 .050 .047 .048 .048 .004 .017 .002 O61 .1465 .3189 .9795 .046 .049 .049 .043 .006 .023 .002 O62 .4884 .4532 .6694 .045 .042 .053 .046 .001 .026 -.006 Wat63 .341 .5063 .413 .5 .050 .045 .045 .06 .000 .021 -.005 OH64 .3217 .4899 .7653 .049 .049 .045 .046 .002 .019 .006 Wat65 .8730 .5052 .4935 .047 .053 .043 .051 .005 .030 .006 Wat66 .8371 .4870 .8988 .050 .055 .054 .039 .008 .021 .007 Wat67 .0122 .2882 .2483 .046 .052 .045 .041 .001 .023 .001