Gillespite
Hazen R M, Burnham C W
American Mineralogist 59 (1974) 1166-1176
The crystal structures of gillespite I and II: A structure determination at
high pressure
P = 1 atm
7.5164 7.5164 16.0768 90 90 90 P4/ncc
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ba       0     0     0 .00435 .00435 .00062      0      0      0
Fe       0    .5 .0920 .00199 .00199 .00126      0      0      0
Si   .2691 .1854 .1548 .00198 .00180 .00085 -.0000  .0002 -.0002
O1   .2242 .2242   .25  .0116  .0116 .00169 -.0037  .0020 -.0020
O2   .4723 .2475 .1377  .0026  .0093 .00141 -.0006 -.0002  .0011
O3   .1415 .2754 .0900  .0056  .0019 .00306  .0020 -.0021 -.0007