Calzirtite
Sinclair W, Eggleton R A, McLaughlin G M
American Mineralogist 71 (1986) 815-818
Structure refinement of calzirtite from Jacupiranga, Brazil
_database_code_amcsd 0001034
15.094 15.094 10.043 90 90 90 I4_1/acd
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Zr1  .01264 .01264    .25  .5  .0140  .0140  .0073 -.0064  .0011 -.0011
Ti2  .16809 .16809    .25 .75  .0065  .0065  .0060  .0001 -.0006  .0006
Fe2  .16809 .16809    .25  .1  .0065  .0065  .0060  .0001 -.0006  .0006
Nb2  .16809 .16809    .25 .15  .0065  .0065  .0060  .0001 -.0006  .0006
Ca3  .33281 .33281    .25      .0069  .0069  .0074  .0001 -.0007  .0007
Zr4  .16152 .01780 .48578      .0047  .0041  .0051  .0002  .0010 -.0001
O1      .25  .2130   .125       .008   .014   .011      0      0 -.0030
O2      .25  .4303   .125       .008   .008   .006      0      0  .0000
O3    .2433  .0776  .3309       .017   .009   .010 -.0060  .0010  .0000
O4    .1135  .0827  .1236       .014   .011   .011 -.0020  .0000  .0000
O5    .0655  .0795  .6193       .017   .008   .007 -.0020 -.0010  .0000