Caledonite
Schofield P F, Wilson C C, Knight K S, Kirk C A
The Canadian Mineralogist 47 (2009) 649-662
Proton location and hydrogen bonding in the hydrous lead copper
sulfates linarite, PbCu(SO4)(OH)2, and caledonite, Pb5Cu2(SO4)3CO3(OH)6
Locality: Leadhills, Lanarkshire, Scotland
_database_code_amcsd 0006294
20.085 7.141 6.563 90 90 90 Pmn2_1
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb1     .5 .0933    .5   .009   .016   .012      0      0  -.001
Pb2  .3995 .4147 .0401  .0113  .0107  .0104  .0023  -.001  -.001
Pb3  .3387 .8873 .0698  .0114  .0071   .012 -.0007   .001   .002
Cu   .2510 .4920 .3007  .0081   .007  .0038 -.0008  .0014 -.0010
S1   .3370 .1236  .551   .006   .008   .007   .002   .001  -.001
S2      .5  .560  .542   .010   .004   .007      0      0  -.004
O1   .1634 .3702 .3360   .008   .013   .008  -.006   .003   .001
O2   .3386 .6065 .2651   .007   .006   .007  -.001   .001  -.001
O3   .2732 .3618 .0467   .006   .008   .002 -.0012  -.001   .001
O4   .4409 .6796 .5381   .015   .019   .019   .007  -.002  -.007
O5      .5  .435 .7230   .033   .019   .010      0      0   .008
O6      .5  .432 .3589   .012   .014   .016      0      0  -.006
O7   .2871 .2732 .5665   .018   .013   .015   .007   .003  -.001
O8   .3037 .9475 .5028   .027   .014   .050  -.009  .0100  -.010
O9   .3752 .1093 .7361   .025   .039   .016   .010  -.003   .007
O10  .3833 .1691 .3791   .015   .027   .017   .003   .005   .004
O11  .4459 .7555 .0529   .006   .014   .026  -.002  -.004  -.001
O12     .5  .013  .143   .032   .015   .026      0      0  -.008
C       .5 .8428 .0815   .007   .012   .007      0      0  -.002
H1   .1365  .341  .222   .051   .041   .043  -.012  -.031   .002
H2   .3666  .630  .385   .038   .036   .025  -.004   .000  -.009
H3   .2512  .245  .038   .039   .016   .037  -.004  -.007   .001