Caledonite
Giacovazzo C, Menchetti S, Scordari F
Acta Crystallographica B29 (1973) 1986-1990
The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6
_database_code_amcsd 0009484
20.089 7.146 6.560 90 90 90 Pmn2_1
atom     x     y     z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Pbl     .5 .0918    .5  1.3  .0006  .0066  .0086      0      0 -.0009
Pb2  .3996 .4146 .0398  1.0  .0007  .0056  .0046 -.0006 -.0001 -.0003
Pb3  .3386 .8870 .0684  0.9  .0007  .0031  .0060  .0002 -.0001 -.0002
Cu   .2511 .4910 .3121  0.9  .0005  .0039  .0057 -.0002  .0002  .0014
Sl   .5000 .5588 .5552  0.9
S2   .3367 .1255 .5566  0.9
OH1   .164  .372  .352  0.2
OH2   .340  .608  .274  1.2
OH3   .275  .356  .060  0.5
O1      .5  .430  .728  3.0
O2      .5  .435  .358  0.3
O3    .441  .684  .556  0.6
O4    .284  .274  .566  1.2
O5    .303  .950  .516  1.3
O6    .375  .109  .763  2.3
O7    .385  .172  .393  1.4
O8    .446  .753  .051  1.0
O9      .5  .015  .136  1.8
C       .5  .841  .097  1.3