Coquimbite Demartin F, Castellano C, Gramaccioli C M, Campostrini I The Canadian Mineralogist 48 (2010) 323-333 Aluminum-for-iron substitution, hydrogen bonding, and a novel structure-type in coquimbite-like minerals Note: sample vulc1 Locality: Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy _database_code_amcsd 0006336 10.9100 10.9100 17.0625 90 90 120 P-31c atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Al1 0 0 0 .01276 .01039 .01039 .0175 .00520 0 0 Fe2 1/3 2/3 .25 .01068 .00999 .00999 .01206 .00500 0 0 Fe3 2/3 1/3 .002502 .01723 .01792 .01792 .01584 .00896 0 0 S .244618 .414813 .122883 .01328 .01313 .01027 .01524 .00495 -.00073 .0241 O1 .31831 .34528 .09069 .02288 .0198 .0181 .0321 .01051 -.0001 -.0099 O2 .10784 .31042 .15472 .02127 .0165 .0175 .0230 .00328 .0032 -.0003 O3 .21952 .49428 .06010 .02057 .0212 .0194 .0183 .00812 -.0044 .0012 O4 .33561 .51557 .18440 .01649 .0180 .0146 .0179 .00896 -.0040 -.0055 OW1 .16433 .06986 .06158 .02104 .0198 .0141 .0280 .00756 -.0084 -.0016 OW2 .44934 .11625 .20976 .0307 .0292 .0263 .0308 .0095 .0034 -.0022 OW3 .57197 .16249 .07096 .02909 .0386 .0275 .0276 .02129 .0136 .0100 H11 .1828 .0143 .0866 .063 H12 .2182 .1551 .0749 .058 H21 .3721 .0379 .2081 .042 H22a .5170 .1125 .2319 .5 .041 H22b .4203 .1621 .2362 .5 .090 H31 .5964 .1003 .0732 .052 H32 .5298 .1448 .1145 .067