Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 200 C
_database_code_amcsd 0000985
4.984 4.984 17.121 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  .0171  .0171 .00111 .00855       0      0
C        0 0 .25  .0159  .0159 .00101 .00795       0      0
O    .2562 0 .25  .0195  .0376 .00221  .0188 -.00165 -.0033