Ilvaite
Bonazzi P, Bindi L
American Mineralogist 84 (1999) 1604-1612
Structural adjustments induced by heat treatment in ilvaite
Sample: RM at room temperature
_database_code_amcsd 0002317
13.006 8.808 5.850 90 90.34 90 P2_1/a
atom      x      y      z occ   Uiso
Ca   .81285 .37021 .75327     .00855
Fe11 .89018 .04961 .00734 .97 .00736
Mg11 .89018 .04961 .00734 .03 .00736
Fe12 .88999 .05200 .49267 .96 .00662
Al12 .88999 .05200 .49267 .04 .00662
Fe2  .94076 .74006 .24863 .95 .00770
Mn2  .94076 .74006 .24863 .05 .00770
Si1  .95950 .36859 .24925     .00589
Si2  .67948 .22718 .25216     .00601
H     .7381  .0770  .7381       .036
O1   .00992 .02941 .73668     .01007
O21  .93723 .27240 .01584     .00851
O22  .93527 .27256 .48251     .00822
O3   .77743 .10907 .25657     .00817
O41  .67131 .32760 .01900     .00836
O42  .67037 .33147 .48218     .00786
O5   .58487 .10063 .25333     .00816
O6   .60183 .02559 .75255     .01070
O7   .79796 .10924 .74425     .00849