Pyrrhotite de Villiers J P R, Liles D C, Becker M 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