Benitoite
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 5.29 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019513
11.3177 11.3177 9.6293 90 90 120 P31c
atom     x     y     z  Uiso
Ba1      0     0     0 .0043
Ba2    2/3   1/3 .0370 .0094
Ba3    1/3   2/3 .0375 .0092
Ti   .3332 .9993 .0265 .0040
Si1  .7168 .8803 .2673 .0052
Si2  .1713 .7885 .7783 .0006
Si3  .4980 .9501 .2805 .0013
O11  .0428 .8168 .7847  .003
O12  .6213 .1059 .2736  .011
O13  .5594 .8473 .2660  .003
O21  .7601 .8404 .1253  .007
O22  .4097 .1584 .1370  .004
O23  .3969 .9099 .1456  .003
O21m .8198 .7478 .9018  .004
O22m .2592 .8346 .9175  .011
O23m .5037 .0875 .9240  .002