Allochalcoselite
Krivovichev S V, Filatov S K, Burns P C, Vergasova L P
The Canadian Mineralogist 44 (2006) 507-514
The crystal structure of allochalcoselite, Cu+Cu2+5PbO2(SeO3)2Cl5,
a mineral with well-defined Cu+ and Cu2+ positions
Locality: fumaroles of the Great Tolbachik fissure eruption, Kamchatka Peninsula, Russia
_database_code_amcsd 0006091
18.468 6.1475 15.314 90 119.284 90 C2/m
atom      x     y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1  .98610 .2462 .74348 .0136  .0094  .0166  .0155 -.0019  .0067 -.0042
Cu2  .93169     0  .5343 .0196  .0094  .0437  .0070      0  .0050      0
Cu3  .93998    .5  .0455 .0153  .0084  .0296  .0075      0  .0035      0
Cu4  .64740     0  .8306 .0197  .0145  .0284  .0222      0  .0137      0
Cu5      .5     0     .5 .0291   .024   .032   .032      0   .015      0
Cu6       0     0      0 .0427   .064   .038   .042      0   .038      0
Pb   .79657     0 .63877 .0152  .0089  .0217  .0134      0  .0042      0
Se1  .12845     0 .70903 .0113  .0053  .0192  .0093      0  .0034      0
Se2  .85671    .5 .79940 .0118  .0071  .0189  .0100      0  .0047      0
O1    .8829 .7134  .7511  .016   .014   .023   .013   .000   .008   .001
O2    .0946 .2154  .7468  .022   .016   .027   .028  -.004   .015  -.009
O3    .9401    .5  .9184  .016   .012   .031   .003      0   .003      0
O4    .9317     0  .6582  .011   .009   .015   .013      0   .008      0
O5    .0401    .5  .8211  .012   .002   .024   .005      0  -.001      0
O6    .0551     0  .5867  .026   .014   .056   .001      0  -.002      0
Cl1   .6982     0  .0082 .0222   .008   .041   .012      0   .001      0
Cl2   .5865     0  .4462 .0312   .028   .039   .024      0   .011      0
Cl3   .7886     0  .4388 .0221   .013   .036   .019      0   .008      0
Cl4   .7613     0  .8150 .0275   .017   .044   .026      0   .013      0
Cl5   .0623     0  .9198 .0314   .040   .032   .016      0   .009      0