Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 600 C
_database_code_amcsd 0000987
4.978 4.978 17.354 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  .0382  .0382 .00243  .0191       0      0
C        0 0 .25  .0356  .0356  .0021  .0178       0      0
O    .2547 0 .25   .043   .079  .0050  .0395 -.00395 -.0079