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 = 700 K
_database_code_amcsd 0007511
7.0726 8.7558 6.5859 90 113.699 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 .6692    .5 .01976 .00412 .01190      0 .00117       0
Ti      .5    .5     0 .00967 .00404 .00743 .00059 .00246 -.00067
Si     .75 .6819    .5 .00537 .00220 .00401      0 .00124       0
O1     .75 .5699     0 .00563 .00399 .01387      0 .00394       0
O2A  .9099 .5677 .6827 .01022 .00504 .00797 .00124 .00239  .00069
O3A  .3825 .7090 .8973 .00979 .00341 .01018 .00090 .00505  .00081