Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 800 C
Note: B33 of Ca has been altered from the reported value
_database_code_amcsd 0000989
4.976 4.976 17.488 90 90 120 R-3c
atom     x y   z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3) B(2,3)
Ca       0 0   0  .0512  .0512 .00299  .0256       0      0
C        0 0 .25   .039   .039  .0032  .0195       0      0
O    .2530 0 .25   .063   .131  .0061  .0655 -.00565 -.0113