Pentlandite
Rajamani V, Prewitt C T
American Mineralogist 60 (1975) 39-48
Thermal expansion of the pentlandite structure
Frood, at 24 deg C after heating
_database_code_amcsd 0000439
10.093 10.093 10.093 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 .441  .77
Ni1      .5     .5     .5 .538  .77
Co1      .5     .5     .5 .008  .77
Fe2  .12632 .12632 .12632 .441      .00184 .00184 .00184 .00008 .00008 .00008
Ni2  .12632 .12632 .12632 .538      .00184 .00184 .00184 .00008 .00008 .00008
Co2  .12632 .12632 .12632 .008      .00184 .00184 .00184 .00008 .00008 .00008
S1      .25    .25    .25       .83
S2    .2604      0      0            .0015  .0019  .0019      0      0      0