Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 400 C
_database_code_amcsd 0000986
4.980 4.980 17.224 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  .0269  .0269  .0023 .01345       0      0
C        0 0 .25   .023   .023  .0022  .0115       0      0
O    .2558 0 .25   .031   .058  .0041   .029 -.00255 -.0051