Chalcophyllite
Sabelli C
Zeitschrift fur Kristallographie 151 (1980) 129-140
The crystal structure of chalcophyllite
Locality: Cornwall, England
_database_code_amcsd 0010821
10.756 10.756 28.6780 90 90 120 R-3
atom      x      y      z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Cu1      .5     .5     .5      .89 .00041 .00007 .00073 -.00011  .00014  .00002
Cu2  .33719 .17841 .50598      .79 .00036 .00004 .00068  .00007  .00018  .00000
Al        0      0     .5      .62 .00002 .00002 .00057  .00001       0       0
As      2/3    1/3 .46011     1.49 .00228 .00228 .00087  .00114       0       0
S       1/3    2/3  .3257 .75 1.90 .00498 .00498 .00068  .00249       0       0
Oh1   .3246  .3481  .5278      .73 .00147 .00149 .00036  .00077 -.00016 -.00002
O2    .5218  .3333  .4822     1.42 .00127 .00030 .00106 -.00011  .00015 -.00001
Ow3   .3467  .4588  .4334     2.33 .00626 .00538 .00087  .00278 -.00009  .00018
Oh4   .1296  .1620  .4639      .87 .00100 .00119 .00057  .00057  .00014 -.00001
O5      2/3    1/3  .4037     2.33 .00541 .00541 .00098  .00270       0       0
O6      1/3    2/3  .3763 .75 4.17  .0110  .0110 .00148   .0055       0       0
O7    .2253  .5253  .3081 .75 4.65  .0095  .0108 .00171   .0022 -.00071 -.00152
Ow8   .3324  .3563  .2876     5.94  .0261  .0195 .00098   .0140 -.00079 -.00040
Ow9   .4137  .3088  .3727     5.01  .0149  .0182 .00156   .0117 -.00188 -.00129
H1     .330   .352   .558        4
H2     .123   .151   .432        4
H3     .343   .528   .415        4
H4     .365   .415   .405        4
H5     .303   .413   .289        4
H6     .420   .398   .306        4
H7     .312   .252   .368        4
H8     .506   .317   .378        4