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: F-43m refinement
_database_code_amcsd 0013953
10.277 10.277 10.277 90 90 90 F-43m
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     .8720  .8720  .8720   .52  .612  .0078  .0078  .0078  -.0007  -.0007  -.0007
MnA     .8720  .8720  .8720  .035  .612  .0078  .0078  .0078  -.0007  -.0007  -.0007
NaA     .8720  .8720  .8720  .005  .612  .0078  .0078  .0078  -.0007  -.0007  -.0007
Sb3+A'  .8918  .8918  .8415 .1083  2.30  .0378  .0378  .0120  -.0342   .0031   .0031
Sb5+B  .37522 .37522 .37522  .495 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056
TiB    .37522 .37522 .37522   .38 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056
FeB    .37522 .37522 .37522  .095 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056
AlB    .37522 .37522 .37522   .03 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056
O1a     .3046      0      0        1.55  .0152  .0219  .0219       0       0  -.0154
O1b     .4512    .25    .25         .46  .0086  .0044  .0044       0       0  -.0030
OH2a      .75    .75    .75   .91  3.33  .0422  .0422  .0422       0       0       0
OH2b        0      0      0   .91  3.04  .0391  .0391  .0391       0       0       0