Simonite
Engel P, Nowacki W, Balic-Zunic T, Scavnicar S
Zeitschrift fur Kristallographie 161 (1982) 159-166
The crystal structure of simonite, TlHgAs3S6
_database_code_amcsd 0010851
5.948 11.404 15.979 90 90.15 90 P2_1/n
atom     x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)   B(2,3)
Tl   .3855 .38393 .31816  .0196 .00493 .00321 -.00120  .00125  .000295
Hg   .9365 .39814 .09751  .0191 .00510 .00131  .00085 -.00040 -.000395
As1  .0192  .1308  .4320  .0100  .0027 .00123 -.00030 -.00055  -.00010
As2  .3989  .1584  .0825  .0084  .0032 .00130 -.00065   .0001   .00025
As3  .7025  .1301  .2515  .0096  .0030 .00116  .00100  .00005   .00005
S1   .3778  .3419  .1202  .0111  .0040  .0018  .00145 -.00035  -.00030
S2   .7801  .1313  .1131  .0124  .0035  .0015  .00095  .00015   .00030
S3   .3931  .1419  .4502  .0108  .0041  .0013  .00025 -.00040   .00020
S4   .9279  .3272  .4420  .0132  .0034  .0015  .00090 -.00030   .00020
S5   .0716  .1394  .2882  .0108  .0035  .0013 -.00080 -.00030  -.00025
S6   .8772  .4393  .2430  .0112  .0029  .0014  .00115  .00020   .00000