Pentlandite
Rajamani V, Prewitt C T
American Mineralogist 60 (1975) 39-48
Thermal expansion of the pentlandite structure
Outokumpu, at 24 deg C after heating
_database_code_amcsd 0000443
9.969 9.969 9.969 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  .66
Ni1      .5     .5     .5 .202  .66
Co1      .5     .5     .5 .619  .66
Fe2  .12615 .12615 .12615 .181       .0014  .0014  .0014 .00011 .00011 .00011
Ni2  .12615 .12615 .12615 .202       .0014  .0014  .0014 .00011 .00011 .00011
Co2  .12615 .12615 .12615 .619       .0014  .0014  .0014 .00011 .00011 .00011
S1      .25    .25    .25       .76
S2    .2624      0      0            .0014  .0014  .0014      0      0      0