Buttgenbachite
Hibbs D E, Leverett P, Williams P A
Mineralogical Magazine 67 (2003) 47-60
A single crystal X-ray study of a sulphate-bearing buttgenbachite,
Cu36Cl7.8(NO3)1.3(SO4)0.35(OH)62.2.5.2H2O, and a re-examination
of the crystal chemistry of the buttgenbachite-connellite series
Locality: Likasi, Democratic Republic of Congo
Note: T = 288 K
_database_code_amcsd 0018303
15.739 15.739 9.127 90 90 120 P6_3/mmc
atom     x      y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1     .5      0     0     .013   .009   .013   .017   .007  -.001  -.003
Cu2  .2014      0     0     .013   .012   .012   .016   .006   .001   .003
Cu3  .3355  .1677   .75     .011   .014   .009   .011   .007      0      0
Cu4  .3592  .0172   .25     .012   .009   .012   .012   .002      0      0
Cl3      0      0     0 .60 .020   .024   .024   .014   .012      0      0
Cl1  .2773  .1387   .25     .021   .021   .014   .030   .010      0      0
OH1  .4503  .3703 .0918     .013   .008   .014   .015   .004   .003   .004
OH2  .0749 -.0749 .0993     .024   .021   .021   .024   .004   .004  -.004
OH3  .6744  .7452 .1101     .011   .014   .011   .011   .009   .002   .003
OH4  .4437  .5563   .25 .25 .037   .058   .058   .017   .045      0      0
Wat1 .5080  .2540   .75 .18 .030
N1     2/3    1/3   .25 .18 .028
Cl4    2/3    1/3   .25 .30 .028
O1a  .6226  .3774   .25 .18 .032
O1b  .6155  .3845   .25 .18 .032
S1     2/3    1/3 .3045 .09 .022
O1c    2/3    1/3 .0320 .09 .022
N2     2/3    1/3  .100 .24 .028
Wat2   2/3    1/3  .100 .06 .028
O2   .7115  .2885  .100 .24 .029