Grossular
Meagher E P
American Mineralogist 60 (1975) 218-228
The crystal structures of pyrope and grossularite at elevated temperatures
T = 25 deg C
garnet
_database_code_amcsd 0000450
11.846 11.846 11.846 90 90 90 Ia-3d
atom    x     y     z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Ca   .125     0   .25      .00073 .00068 .00068       0       0 .00006
Al      0     0     0   .4
Si      0   .25  .375      .00014 .00014 .00135       0       0      0
O    .038 .0447 .6512      .00077 .00032 .00089 -.00045 -.00035 .00009