Titanite
Hollabaugh C L, Foit F F
American Mineralogist 69 (1984) 725-732
The crystal structure of an Al-rich titanite from Grisons, Switzerland
_database_code_amcsd 0000942
7.050 8.681 6.539 90 113.9 90 A2/a
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Ca     .25 .1672     0 .01026 .00103 .00318      0 -.00071       0
Ti      .5     0    .5 .00760 .00160 .00204 .00151 0.00063 -.00008
Si     .75 .1831     0 .00210 .00068 .00231      0 0.00084       0
O1     .75 .0714    .5 .00262 .00137 .00592      0 0.00230       0
O2   .9098 .0664 .1855 .00358 .00189 .00242 .00083 0.00000 0.00030
O3   .3818 .2107 .3974 .00340 .00164 .00320 .00046 0.00154 0.00036