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