Aluminocoquimbite
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 vulc2
Locality: Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy
_database_code_amcsd 0006337
10.7065 10.7065 17.3077 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)
Fe1       0      0       0     .01458 .01610 .01610  .0115 .00805      0      0
Fe2       0      0     .25     .01099 .01102 .01102 .01092 .00551      0      0
Al3     2/3    1/3 -.00824     .01503  .0127  .0127  .0196 .00636      0      0
S    .25531 .16880 .124832     .01293 .01124 .01361 .01375 .00607 .00157 .00182
O1   .17500 .06030  .06406      .0191  .0186  .0233  .0161  .0110 -.0024 -.0042
O2   .36509 .14054  .15622      .0203  .0175  .0252  .0217  .0132 -.0015  .0023
O3   .32365 .31459  .09212      .0220  .0188  .0174  .0297  .0091  .0088  .0099
O4   .15347 .15841  .18631     .01637  .0153  .0158  .0161  .0062  .0050  .0010
OW1  .56588 .16639  .05370      .0214  .0192  .0197  .0279  .0118  .0062  .0075
OW2  .45162 .33483  .79333      .0299  .0246  .0331  .0326  .0147  .0019  .0042
OW3  .50030 .26571 -.06857      .0230  .0190  .0182  .0276  .0062 -.0064  .0010
H11    .508   .159   .0888       .049
H12    .610   .121   .0659       .051
H21    .378   .345   .7951       .055
H22a   .511   .403    .765  .5   .039
H22b   .438   .266    .765  .5   .043
H31    .491   .295  -.1129       .051
H32    .435  .1770  -.0672       .070