Calcite
Paquette J, Reeder R J
American Mineralogist 75 (1990) 1151-1158
Single-crystal X-ray structure refinements of two biogenic magnesian calcite
crystals
sample LS
_database_code_amcsd 0001327
4.9673 4.9673 16.9631 90 90 120 R-32/c
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 .936  .0161  .0161 .00098 .00805      0      0
Mg       0 0   0 .064  .0161  .0161 .00098 .00805      0      0
C        0 0 .25       .0137  .0137 .00118 .00685      0      0
O    .2575 0 .25       .0181  .0358 .00210  .0179 -.0012 -.0024