Pyrope
Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L
Physics and Chemistry of Minerals 22 (1995) 159-169
Local structural environment of calcium in garnets:
A combined structure-refinement and XANES investigation
Sample: SBB
_database_code_amcsd 0007904
11.663 11.663 11.663 90 90 90 Ia-3d
atom      x     y     z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
CaX    .125     0   .25 .463  .59  .0006  .0013  .0013      0      0  .0000
Fe2+X  .125     0   .25 .153  .59  .0006  .0013  .0013      0      0  .0000
Mn2+X  .125     0   .25 .003  .59  .0006  .0013  .0013      0      0  .0000
MgX    .125     0   .25 .380  .59  .0006  .0013  .0013      0      0  .0000
AlY       0     0     0 .995  .38  .0007  .0007  .0007  .0000  .0000  .0000
Fe3+Y     0     0     0 .005  .38  .0007  .0007  .0007  .0000  .0000  .0000
SiZ    .375     0   .25       .38  .0010  .0005  .0005      0      0      0
O     .0355 .0469 .6524       .61  .0017  .0010  .0007  .0002 -.0003  .0001