Zirkelite
Mazzi F, Munno R
American Mineralogist 68 (1983) 262-276
Calciobetafite (new mineral of the pyrochlore group) and related minerals from
Campi Flegrei, Italy; crystal structures of polymignyte and zirkelite:
comparison with pyrochlore and zirconolite
Note: B(2,3) for Ti61 has been changed to satisfy symmetry constraints
_database_code_amcsd 0000893
7.287 7.287 16.886 90 90 120 P3_121
atom     x     y     z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca81 .8324     0   1/3 .590      0.0038 0.0030 0.0017 0.0015 -.0003 -.0006
Na81 .8324     0   1/3 .060      0.0038 0.0030 0.0017 0.0015 -.0003 -.0006
Th81 .8324     0   1/3 .015      0.0038 0.0030 0.0017 0.0015 -.0003 -.0006
Ce81 .8324     0   1/3 .345      0.0038 0.0030 0.0017 0.0015 -.0003 -.0006
Ca82 .3295     0   1/3  .25      0.0016 0.0064 0.0016 0.0032 0.0002 0.0004
Na82 .3295     0   1/3  .25      0.0016 0.0064 0.0016 0.0032 0.0002 0.0004
Th82 .3295     0   1/3  .25      0.0016 0.0064 0.0016 0.0032 0.0002 0.0004
Ce82 .3295     0   1/3  .25      0.0016 0.0064 0.0016 0.0032 0.0002 0.0004
Zr7  .1653 .6676 .0166           0.0035 0.0042 0.0010 0.0020 -.0006 -.0004
Ti61  .333     0   5/6 .780      0.0076 0.0086 0.0006 0.0043 -.0011 -.0022
Nb61  .333     0   5/6 .214      0.0076 0.0086 0.0006 0.0043 -.0011 -.0022
Ta61  .333     0   5/6 .006      0.0076 0.0086 0.0006 0.0043 -.0011 -.0022
Ti62  .497  .334 .1640 .690      0.0048 0.0045 0.0005 0.0021 0.0009 0.0003
Nb62  .497  .334 .1640 .155      0.0048 0.0045 0.0005 0.0021 0.0009 0.0003
Ta62  .497  .334 .1640 .155      0.0048 0.0045 0.0005 0.0021 0.0009 0.0003
Fe5   .044  .894  .169   .5      0.0267 0.0334 0.0001 0.0179 -.0016 -.0017
O1    .595  .634 .1428       1.0
O2    .010  .820 .0579       0.7
O3    .527  .314 .0488       1.5
O4    .202  .227 .1442       1.4
O5    .532  .890 .0536       1.2
O6    .947  .312 .0540       0.7
O7    .207  .616 .1425       1.2