Pyrrhotite De Villiers J P R, Liles D C American Mineralogist 95 (2010) 148-152 The crystal-structure and vacancy distribution in 6C pyrrhotite Locality: Mponeng Mine, South Africa Note: coordinate of S7 altered to match reported bond lengths _database_code_amcsd 0005000 6.8973 11.954 34.521 90 90.003 90 *Fd -.125 .125 0 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 .1360 .1296 .0002 .028 .026 .050 .009 .001 -.001 -.002 Fe2 .1154 .1324 .0840 .023 .021 .032 .014 .007 .005 .000 Fe3 .1451 .1128 .1668 .019 .023 .021 .014 .003 .002 -.003 Fe4 .1173 .1288 .2507 .029 .035 .041 .010 -.009 .000 -.002 Fe5 .1162 .1291 .3351 .018 .024 .017 .014 -.007 .002 -.003 Fe6 .1395 .1241 .4193 .898 .026 .036 .029 .013 -.012 .001 .007 Ni6 .1395 .1241 .4193 .102 .026 .036 .029 .013 -.012 .001 .007 Fe7 .1196 .1223 .5034 .661 .028 .029 .022 .032 .009 -.001 .000 Ni7 .1196 .1223 .5034 .339 .028 .029 .022 .032 .009 -.001 .000 Fe8 .1421 .1292 .5810 .556 .015 .015 .014 .016 -.007 .008 -.006 Ni8 .1421 .1292 .5810 .444 .015 .015 .014 .016 -.007 .008 -.006 Fe9 .1096 .1231 .6649 .022 .021 .024 .019 .007 -.003 .007 Fe10 .1325 .1220 .7501 .026 .037 .026 .016 .007 -.004 -.001 Fe11 .1363 .1353 .8335 .874 .018 .027 .022 .006 -.001 .003 -.004 Ni11 .1363 .1353 .8335 .126 .018 .027 .022 .006 -.001 .003 -.004 Fe12 .1151 .1125 .9164 .020 .025 .024 .011 .007 -.003 -.003 S1 .3761 .0408 -.0422 .010 .010 .011 .008 -.001 .002 .001 S2 .3756 .0408 .1215 .012 .015 .010 .010 -.001 .004 .001 S3 .3781 .0419 .2926 .012 .009 .010 .016 -.003 .003 .000 S4 .3778 .0417 .4610 .016 .009 .007 .033 .001 .006 .000 S5 .3762 .0415 .6257 .014 .012 .008 .022 .003 .007 -.002 S6 .3752 .0433 .7925 .011 .009 .011 .012 -.003 .002 .001 S7 .3750 .2075 .0426 .013 .012 .009 .017 .004 .006 -.002 S8 .3788 .2076 .2096 .014 .011 .010 .020 .001 .003 .000 S9 .3753 .2084 .3752 .009 .010 .007 .010 .001 .002 .000 S10 .3782 .2100 .5401 .013 .010 .012 .018 .006 .006 .001 S11 .3770 .2079 .7057 .014 .009 .013 .018 .003 .006 .003 S12 .3756 .2085 .8782 .011 .011 .007 .014 .000 .003 .000