Hydroxycalcioromeite
Rouse R C, Dunn P J, Peacor D R, Wang L
Journal of Solid State Chemistry 141 (1998) 562-569
Structural studies of the natural antimonian pyrochlores I. Mixed valency,
cation site splitting, and symmetry reduction in lewisite
Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil
Sample: Fd-3m refinement
_database_code_amcsd 0013952
10.277 10.277 10.277 90 90 90 *Fd3m
.125 .125 .125
atom       x     y     z   occ  Biso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CaA       .5    .5    .5   .52  .830  .0105  .0105  .0105  -.0012  -.0012  -.0012
MnA       .5    .5    .5  .035  .830  .0105  .0105  .0105  -.0012  -.0012  -.0012
NaA       .5    .5    .5  .005  .830  .0105  .0105  .0105  -.0012  -.0012  -.0012
Sb3+A' .4835 .4835 .5386 .0542  1.31  .0206  .0206  .0084  -.0117   .0004   .0004
Sb5+B      0     0     0  .495 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049
TiB        0     0     0   .38 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049
FeB        0     0     0  .095 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049
AlB        0     0     0   .03 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049
O1     .3242  .125  .125        1.04  .0148  .0124  .0124       0       0   .0074
OH2     .375  .375  .375   .91  3.30  .0418  .0418  .0418       0       0       0