Talnakhite
Hall S R, Gabe E J
American Mineralogist 57 (1972) 368-380
The crystal structure of talnakhite, Cu18Fe16S32
model B
Note: Cu3-U33 changed to match symmetry constraints
_database_code_amcsd 0000272
10.593 10.593 10.593 90 90 90 I-43m
atom     x     y     z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe1      0     0     0           .0083  .0083  .0083      0      0      0
Cu2  .2571     0     0  .5       .0132  .0166  .0166      0      0  .0016
Fe2  .2571     0     0  .5       .0132  .0166  .0166      0      0  .0016
Cu3     .5   .25     0  .5       .0158  .0147  .0158      0      0      0
Fe3     .5   .25     0  .5       .0158  .0147  .0158      0      0      0
Cu4  .2528 .2528 .2528           .0204  .0204  .0204 -.0002 -.0002 -.0002
Cu5     .5     0     0 .02 1.00
Fe5     .5     0     0 .02 1.00
S1   .1245 .1245 .1245           .0154  .0154  .0154 -.0018 -.0018 -.0018
S2   .1209 .3737 .3737           .0123  .0129  .0129 -.0003 -.0003 -.0009