Bartonite
Evans H T, Clark J R
American Mineralogist 66 (1981) 376-384
The crystal structure of bartonite, a potassium iron sulfide, and its
relationship to pentlandite and djerfisherite
_database_code_amcsd 0000824
10.424 10.424 20.626 90 90 90 I4/mmm
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K1   .2996     0     0 .920 0.0034 0.0037 0.0035      0      0      0
K2       0     0 .1539      0.0030 0.0030 0.0029      0      0      0
Fe1  .1299 .3687 .1841 .841 0.0016 0.0018 0.0018 -.0001 0.0001 -.0002
Fe2  .3688 .3688 .0659 .864 0.0018 0.0018 0.0015 0.0001 0.0001 0.0001
S1   .2307 .2307 .1159      0.0022 0.0022 0.0015 0.0003 0.0003 0.0003
S2       0 .2495 .2510      0.0026 0.0010 0.0021      0      0      0
S3   .2506    .5     0      0.0018 0.0023 0.0014      0      0      0
S4       0    .5 .1237      0.0019 0.0023 0.0015      0      0      0
S5       0     0 .3726      0.0022 0.0022 0.0021      0      0      0
S6       0     0     0 .925 0.0031 0.0031 0.0038      0      0      0