Pyrope
Hazen R M, Finger L W
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
sample in air
_database_code_amcsd 0001213
11.548 11.548 11.548 90 90 90 Ia-3d
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Si    .375     0   .25 .972 .00150 .00124 .00124      0       0       0
Al    .375     0   .25 .028 .00150 .00124 .00124      0       0       0
Al       0     0     0 .933 .00124 .00124 .00124 .00008  .00008  .00008
Mg       0     0     0 .050 .00124 .00124 .00124 .00008  .00008  .00008
Fe       0     0     0 .005 .00124 .00124 .00124 .00008  .00008  .00008
Ti       0     0     0 .012 .00124 .00124 .00124 .00008  .00008  .00008
Mg    .125     0   .25 .634 .00121 .00214 .00214 .00028  .00028  .00028
Ca    .125     0   .25 .130 .00121 .00214 .00214 .00028  .00028  .00028
Fe    .125     0   .25 .216 .00121 .00214 .00214 .00028  .00028  .00028
Mn    .125     0   .25 .007 .00121 .00214 .00214 .00028  .00028  .00028
O    .0341 .0490 .6530      .00203 .00169 .00161 .00002 -.00002 -.00013