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 = 600 K
_database_code_amcsd 0007510
7.0730 8.7508 6.5824 90 113.729 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 .6690    .5 .01952 .00298 .00874      0 .00021       0
Ti      .5    .5     0 .00915 .00303 .00644 .00088 .00209 -.00001
Si     .75 .6827    .5 .00486 .00180 .00243      0 .00070       0
O1     .75 .5699     0 .00657 .00289 .01281      0 .00506       0
O2A  .9104 .5665 .6846 .00951 .00421 .00567 .00086 .00183 -.00001
O3A  .3828 .7106 .8976 .00767 .00297 .00912 .00103 .00379  .00124