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: F23 refinement
_database_code_amcsd 0013954
10.277 10.277 10.277 90 90 90 F23
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     .8723  .8723  .8723   .52  .640  .0081  .0081  .0081  -.0006  -.0006  -.0006
MnA     .8723  .8723  .8723  .035  .640  .0081  .0081  .0081  -.0006  -.0006  -.0006
NaA     .8723  .8723  .8723  .005  .640  .0081  .0081  .0081  -.0006  -.0006  -.0006
Sb3+A'  .8913  .8920  .8414 .1083  2.32  .0387  .0375  .0120  -.0345   .0021   .0040
Sb5+B  .37519 .37519 .37519  .495 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054
TiB    .37519 .37519 .37519   .38 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054
FeB    .37519 .37519 .37519  .095 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054
AlB    .37519 .37519 .37519   .03 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054
O1a     .3040      0      0        1.55  .0152  .0243  .0192       0       0  -.0156
O1b     .4509    .25    .25        0.48  .0092  .0029  .0059       0       0  -.0029
OH2a      .75    .75    .75   .91  3.29  .0416  .0416  .0416       0       0       0
OH2b        0      0      0   .91  3.08  .0391  .0391  .0391       0       0       0