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 = 100 K
_database_code_amcsd 0018302
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     .010   .008   .011   .012   .005  -.001  -.002
Cu2  .2013      0     0     .011   .011   .009   .011   .004   .001   .002
Cu3  .3360  .1680   .75     .008   .011   .007   .008   .006      0      0
Cu4  .3590  .0175   .25     .009   .007   .009   .008   .002      0      0
Cl3      0      0     0  .6 .016   .014   .014   .020   .007      0      0
Cl1  .2772  .1386   .25     .014   .015   .011   .016   .008      0      0
OH1  .4505  .3699 .0899     .011   .010   .010   .011   .005   .001   .001
OH2  .0750 -.0750 .0985     .021   .014   .014   .023  -.001   .005  -.005
OH3  .6743  .7443 .1094     .010   .012   .010   .010   .006   .001   .001
OH4  .4444  .5556   .25     .029   .046   .046   .015   .040      0      0
Wat1 .5070  .2536   .75 .18 .026
N1     2/3    1/3   .25 .18 .022
Cl4    2/3    1/3   .25 .30 .022
O1a  .6222  .3778   .25 .18 .017
O1b  .6153  .3847   .25 .18 .017
S1     2/3    1/3 .3040 .09 .020
O1c    2/3    1/3 .0320 .09 .020
N2     2/3    1/3 .0860 .24 .022
Wat2   2/3    1/3 .0860 .06 .022
O2   .7113  .2887 .0860 .24 .022