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 = 440 K
_database_code_amcsd 0007507
7.0701 8.7405 6.5747 90 113.773 90 P2_1/a
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .2468 .4187 .2535 .01501 .00223 .00500  .00168 -.00057 -.00003
Ti   .5061 .2511 .7509 .00715 .00242 .00381  .00097  .00105  .00002
Si   .7504 .4326 .2491 .00345 .00131 .00223 -.00185  .00074 -.00031
O1   .7467 .3204 .7450 .00499 .00263 .01049 -.00106  .00413 -.00158
O2A  .9118 .3175 .4351 .00715 .00352 .00437  .00024  .00058 -.00097
O2B  .0901 .1849 .0660 .00753 .00353 .00626  .00119  .00257  .00203
O3A  .3816 .4591 .6458 .00606 .00297 .00698  .00035  .00305  .00018
O3B  .6170 .0385 .8517 .00733 .00158 .00533  .00138  .00269  .00124