Pentlandite
Hall S R, Stewart J M
The Canadian Mineralogist 12 (1973) 169-177
The crystal structure of argentian pentlandite (Fe,Ni)8AgS8, compared with
the refined structure of pentlandite (Fe,Ni)9S8
_database_code_amcsd 0005094
10.044 10.044 10.044 90 90 90 Fm3m
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1     .5    .5    .5 .47  .0077  .0077  .0077      0      0      0
Ni1     .5    .5    .5 .53  .0077  .0077  .0077      0      0      0
Fe2  .1261 .1261 .1261 .47  .0075  .0075  .0075  .0004  .0004  .0004
Ni2  .1261 .1261 .1261 .53  .0075  .0075  .0075  .0004  .0004  .0004
S1     .25   .25   .25      .0095  .0095  .0095      0      0      0
S2   .2629     0     0      .0068  .0080  .0080      0      0      0