American Mineralogist Crystal Structure Database

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Pyrrhotite
Download hom/pyrrhotite.pdf
de Villiers J P R, Liles D C, Becker M
Download am/vol94/AM94_1405.pdf
American Mineralogist 94 (2009) 1405-1410
The crystal structure of a naturally occurring 5C pyrrhotite
from Sudbury, its chemistry, and vacancy distribution
Locality: Copper Cliff North Mine, Sudbury, Canada
_database_code_amcsd 0004985
6.893 11.939 28.635 90 90 90 Cmca
atom     x      y     z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1     .5      0    .5  .76 .019   .016   .036   .005      0      0  -.006
Ni1     .5      0    .5  .24 .019   .016   .036   .005      0      0  -.006
Fe2    .25    .25    .5      .019   .026   .019   .011  -.011  -.003  -.004
Fe3      0 -.0017 .6978      .018   .023   .020   .012      0      0   .005
Fe4     .5  .0140 .6007      .016   .030   .015   .003      0      0   .000
Fe5      0  .4855 .7008      .022   .036   .016   .012      0      0   .006
Fe6      0 -.0012 .5947 .857 .018   .035   .009   .009      0      0  -.005
Fe7  .2732  .2395 .6015      .017   .010   .026   .015   .002   .000    .02
Fe8  .2311  .2569 .7015 .775 .018   .010   .025   .018   .006  -.001   -.04
S1      .5  .1683 .4466      .012   .012   .009   .016      0      0  -.005
S2       0  .1650 .6483      .008   .006   .009   .009      0      0  -.001
S3       0  .3326 .7531      .008   .005   .009   .011      0      0   .001
S4     .25  .0806   .75      .009   .004   .011   .012      0  -.001      0
S5      .5  .1645 .6562      .008   .009   .009   .007      0      0  -.002
S6      .5  .3301 .5496      .012   .012   .008   .014      0      0  -.005
S7   .2515  .0828 .5484      .014   .011   .010   .020   .001   .000   .002
S8   .2499  .4154 .6477      .010   .006   .010   .016   .000   .001   .003
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