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
Locality: La Alcaparrosa, Chile
_database_code_amcsd 0006334
10.9370 10.9370 17.0813 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 .761 .01350 .01171 .01171 .01707 .00586       0       0
Fe1        0       0       0 .239 .01350 .01171 .01171 .01707 .00586       0       0
Fe2      1/3     2/3     .25      .01147 .01087 .01087 .01265 .00544       0       0
Fe3      2/3     1/3 .002498      .01703 .01800 .01800 .01508 .00900       0       0
S    .244809 .415175 .123067      .01412 .01402 .01139 .01586 .00554 -.00059 -.00226
O1    .31847  .34563  .09110      .02376 .02056 .01930  .0325 .01076 -.00008 -.00920
O2    .10858  .31136  .15507      .02223 .01748 .01813  .0239 .00352  .00309  .00037
O3    .21976  .49418  .06020      .02146 .02232 .01950 .01972 .00832 -.00414  .00171
O4    .33579  .51624  .18451      .01732 .01841 .01524 .01858 .00861 -.00413 -.00573
OW1   .16668  .07066  .06225      .02367 .02285 .01619  .0306 .00870 -.00893 -.00207
OW2   .44922  .11635  .20994      .03175  .0313  .0268  .0314 .01032  .00318 -.00226
OW3   .57200  .16221  .07123      .02949 .03932 .02753  .0273 .02098  .01408  .01067
H11    .1851   .0205   .0924        .085
H12    .2264   .1545   .0760        .073
H21    .3722   .0384   .2091        .040
H22a   .5068   .1020   .2363  .50   .044
H22b   .4342   .1729   .2362  .50   .034
H31    .5930   .0987   .0751        .060
H32    .5317   .1528   .1142        .041