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