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