Katoite
Lager G A, Marshall W G, Liu Z, Downs R T
American Mineralogist 90 (2005) 639-644
Re-examination of the hydrogarnet structure at high pressure
using neutron powder diffraction and infrared spectroscopy
Sample: P = 5.40 GPa
_database_code_amcsd 0003745
12.2441 12.2441 12.2441 90 90 90 Ia3d
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .125     0   .25 .029
Al       0     0    .5 .011
O    .0301 .0534 .6423 .016
D    .1516 .0875 .8009 .077   .041   .069   .124  -.030  -.023   .030