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: the Dexter No. 7 mine, Calf Mesa, San Rafael Swell, Utah, USA
_database_code_amcsd 0006335
10.9170 10.9170 17.0829 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     .01316 .01100 .01100  .0175 .00550       0       0
Fe2      1/3     2/3     1/4     .01144 .01042 .01042 .01348 .00521       0       0
Fe3      2/3     1/3 .002517     .01706 .01755 .01755 .01608 .00877       0       0
S    .244517 .414763 .122984     .01394 .01348 .01082 .01620 .00508 -.00077 -.00228
O1    .31821  .34525  .09071     .02331  .0195  .0187  .0328 .01033  -.0003  -.0094
O2    .10820  .31058  .15487     .02144  .0170  .0170  .0235 .00338   .0030  -.0002
O3    .21931  .49404  .06011     .02054  .0219  .0182  .0189 .00809  -.0036   .0013
O4    .33546  .51568  .18451     .01702  .0182  .0150  .0181 .00852  -.0042 -.00564
OW1   .16438  .06998  .06151     .02145  .0201  .0150  .0278 .00764  -.0087  -.0017
OW2   .44923  .11635  .20975      .0308  .0290  .0259  .0317  .0094   .0029  -.0030
OW3   .57172  .16237  .07102     .02932  .0388  .0275  .0275 .02090   .0137   .0098
H11    .1831   .0150   .0869       .063
H12    .2194   .1551   .0745       .050
H21    .3735   .0379   .2063       .040
H22a   .5162   .1104   .2314  .5   .056
H22b   .4202   .1623   .2356  .5   .075
H31    .5968   .1011   .0728       .055
H32    .5318   .1471   .1152       .063