Pyrite
Bayliss P
American Mineralogist 62 (1977) 1168-1172
Crystal structure refinement of a weakly anisotropic pyrite
_database_code_amcsd 0000606
5.4166 5.4166 5.4166 90 90 90 P1
atom      x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe1   .0010 .0020 .0030  .0023  .0024  .0017  .0000  .0000  .0004
Fe2   .4966 .0001 .5036  .0026  .0026  .0019  .0002 -.0003 -.0001
Fe3   .5001 .5020 .0011  .0026  .0021  .0022  .0007 -.0002 -.0003
Fe4  -.0006 .5013 .5038  .0026  .0026  .0016  .0001 -.0002 -.0001
S1    .3857 .3832 .3840  .0020  .0018  .0004 -.0007 -.0003 -.0004
S2    .1149 .6114 .8846  .0038  .0069  .0050  .0002 -.0001 -.0007
S3    .8854 .1157 .6143  .0034  .0001 -.0002 -.0001 -.0004 -.0004
S4    .6153 .8865 .1141  .0039  .0075  .0039 -.0003 -.0008 -.0010
S5    .6151 .6132 .6137  .0035  .0046  .0049  .0002 -.0002  .0000
S6    .8854 .3818 .1149  .0026 -.0005 -.0002  .0000 -.0003  .0002
S7    .1147 .8856 .3841  .0035  .0057  .0054  .0001 -.0003 -.0001
S8    .3857 .1161 .8842  .0014 -.0004  .0011  .0004  .0001  .0004