Weddellite
Tazzoli V, Domeneghetti M C
American Mineralogist 65 (1980) 327-334
The crystal structures of whewellite and weddellite: re-examination and
comparison
_database_code_amcsd 0000777
12.371 12.371 7.357 90 90 90 I4/m
atom      x     y     z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
C     .4464 .2415 .1053     1.23 .00182 .00263 .00440  .00018  .00006 -.00019
Ca    .1993 .3011     0     0.97 .00175 .00159 .00395  .00011       0       0
O1    .3564 .2458 .1829     1.46 .00184 .00367 .00477  .00041  .00048  .00020
O2    .2355 .4634 .1799     2.79 .00981 .00187 .00564 -.00035 -.00133  .00067
OW1   .1490 .1145     0     2.75 .00780 .00270 .00843 -.00059       0       0
OW2   .0192 .3841     0     2.97 .00378 .00633 .01221  .00159       0       0
Wat3      0     0  .683 .58 7.20 .01062 .01062 .03972       0       0       0
Wat30     0     0  .240 .17 7.00
H1     .166  .071  .105        5
H2     .350  .018  .115        5