Ferrosilite
Smyth J R
American Mineralogist 58 (1973) 636-648
An orthopyroxene structure up to 850 C
T = 175 C
note temperature factors for O1b appear incorrect
_database_code_amcsd 0000363
18.364 8.988 5.238 90 90 90 Pbca
atom     x     y      z  occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Mg1  .3754 .6543  .8783 .596 .000583 .002701 .006714 -.000084 -.000135 -.000074
Fe1  .3754 .6543  .8783 .403 .000583 .002701 .006714 -.000084 -.000135 -.000074
Fe2  .3777 .4844  .3715 .929 .000782 .003912 .008992 -.000065 -.000789  .000043
Mg2  .3777 .4844  .3715 .039 .000782 .003912 .008992 -.000065 -.000789  .000043
Ca2  .3777 .4844  .3715 .032 .000782 .003912 .008992 -.000065 -.000789  .000043
Sia  .2719 .3399  .0531      .000574 .002443 .008864  .000000  .000000  .000000
Sib  .4740 .3356  .7917      .000669 .002702 .007043 -.000013  .000015  .000060
O1a  .1834 .3374  .0454      .000724 .002893 .005861 -.000069 -.000110 -.000679
O2a  .3114 .4980  .0616      .000777 .004073 .006437 -.000204 -.000125 -.001810
O3a  .3025 .2353 -.1807      .000704 .005738 .011852 -.000807  .000111  .001840
O1b  .5623 .3363  .7879      .000347 .003320 .006454 -.000225 -.000055 -.000378
O2b  .4341 .4847  .6994      .000622 .004195 .006941  .000042  .000881 -.000909
O3b  .4477 .2043  .5858      .000469 .004462 .012470 -.000278 -.000202 -.002190