Zirkelite Sinclair W, Eggleton R A American Mineralogist 67 (1982) 615-620 Structure refinement of zirkelite from Kaiserstuhl, West Germany _database_code_amcsd 0000869 12.431 7.224 11.483 90 100.33 90 C2/c atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ca1 .3752 .1245 .4971 .870 0.020 0.019 0.029 0.003 0.005 0.004 Th1 .3752 .1245 .4971 .130 0.020 0.019 0.029 0.003 0.005 0.004 Zr2 .1210 .2161 -.0239 .850 0.017 0.012 0.023 0.002 0.004 0.001 Ti2 .1210 .2161 -.0239 .150 0.017 0.012 0.023 0.002 0.004 0.001 Fe3 .25 .1252 .7450 .125 0.019 0.017 0.021 -.001 0.005 0 Ti3 .25 .1252 .7450 .375 0.019 0.017 0.021 -.001 0.005 0 Nb3 .25 .1252 .7450 .350 0.019 0.017 0.021 -.001 0.005 0 Zr3 .25 .1252 .7450 .150 0.019 0.017 0.021 -.001 0.005 0 Fe4 .4788 .0892 .2509 .330 0.056 0.062 0.009 -.003 -.002 -.004 Ti4 .4788 .0892 .2509 .170 0.056 0.062 0.009 -.003 -.002 -.004 Ti5 0 .1279 .25 .720 0.020 0.020 0.020 0 0.002 0 Nb5 0 .1279 .25 .280 0.020 0.020 0.020 0 0.002 0 O1 .3087 .1243 .2864 0.062 0.013 0.042 -.004 0.007 -.007 O2 .4693 .1373 .0891 0.028 0.024 0.051 0.002 0.004 0.002 O3 .2070 .0857 .5687 0.030 0.028 0.048 -.007 -.001 -.007 O4 .3957 .1665 .7151 0.035 0.041 0.036 -.010 0.005 -.000 O5 .7121 .1700 .5821 0.034 0.027 0.031 0.000 -.004 0.007 O6 -.0024 .1157 .4189 0.031 0.028 0.035 0.001 0.010 0.005 O7 .1086 .0653 .7917 0.026 0.043 0.041 -.014 -.001 0.003