Pentlandite
Rajamani V, Prewitt C T
American Mineralogist 60 (1975) 39-48
Thermal expansion of the pentlandite structure
Outokumpu, at 235 deg C
_database_code_amcsd 0000441
10.004 10.004 10.004 90 90 90 Fm3m
atom      x      y      z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe1      .5     .5     .5 .181 1.01
Ni1      .5     .5     .5 .202 1.01
Co1      .5     .5     .5 .619 1.01
Fe2  .12626 .12626 .12626 .181      .00226 .00226 .00226  .0001  .0001  .0001
Ni2  .12626 .12626 .12626 .202      .00226 .00226 .00226  .0001  .0001  .0001
Co2  .12626 .12626 .12626 .619      .00226 .00226 .00226  .0001  .0001  .0001
S1      .25    .25    .25      1.15
S2    .2622      0      0            .0020  .0022  .0022      0      0      0