Titanite Ghose S, Ito Y, Hatch D M Physics and Chemistry of Minerals 17 (1991) 591-603 Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 I. A high temperature X-ray diffraction study of the order parameter and transition mechanism Sample: T = 500 K _database_code_amcsd 0007509 7.0719 8.7464 6.5783 90 113.751 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 .6689 .5 .01819 .00317 .00842 0 .00039 0 Ti .5 .5 0 .01018 .00324 .00547 .00090 .00193 -.00047 Si .75 .6827 .5 .00547 .00164 .00279 0 .00092 0 O1 .75 .5703 0 .00472 .00301 .01120 0 .00356 0 O2A .9113 .5658 .6857 .00949 .00396 .00606 .00093 .00220 .00020 O3A .3829 .7108 .8974 .00807 .00274 .00767 .00096 .00365 .00121