Calcite
Markgraf S A, Reeder R J
American Mineralogist 70 (1985) 590-600
High-temperature structure refinements of calcite and magnesite
Sample: T = 24 C
_database_code_amcsd 0000984
4.988 4.988 17.061 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  .0122  .0122 .00085  .0061      0      0
C        0 0 .25   .012   .012  .0008   .006      0      0
O    .2567 0 .25  .0142  .0256 .00159  .0128 -.0011 -.0022