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 = 4.75 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019512
11.3382 11.3382 9.6584 90 90 120 P31c
atom    x     y     z   Uiso
Ba1     0     0     0   .010
Ba2   2/3   1/3  .026   .009
Ba3   1/3   2/3  .027 .00981
Ti   .333  .999 .0181   .005
Si1  .717  .881 .2631   .005
Si2  .170  .787  .770   .002
Si3  .497  .949  .271   .003
O11  .044  .817  .774   .003
O12  .625  .106  .266   .006
O13  .563  .851  .260   .010
O21  .758  .835  .122   .007
O22  .415  .160  .133   .005
O23  .402  .911  .137   .003
O21m .821  .749  .897   .005
O22m .262  .836  .907   .008
O23m .500  .086  .913   .004