Calcite
Althoff P L
American Mineralogist 62 (1977) 772-783
Structural refinements of dolomite and a magnesian calcite and implications for
dolomite formation in the marine environment
Mg-calcite
_database_code_amcsd 0000585
4.941 4.941 16.864 90 90 120 R-3c
atom     x y   z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca       0 0   0  .9  .0249  .0249 .00153 .01245      0      0
Mg       0 0   0  .1  .0020   .002  .0002  .001       0      0
C        0 0 .25      .0178  .0178  .0013  .0089      0      0
O    .2583 0 .25       .027   .049  .0028  .0245 -.0013 -.0026