Roeblingite
Moore P B, Shen J
American Mineralogist 69 (1984) 1173-1179
Roeblingite, Pb2Ca6(SO4)2(OH)2(H2O)4[Mn(Si3O9)2]: Its crystal structure and
comments on the lone pair effect
_database_code_amcsd 0000963
13.208 8.287 13.089 90 106.65 90 C2/m
atom      x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb    .1010     0 .1450 0.0134 0.0115 0.0145      0 0.0030      0
Mn        0    .5    .5  0.010  0.010  0.016      0  0.003      0
Ca1   .0549    .5 .2371  0.012  0.011  0.015      0  0.004      0
Ca2   .3042 .2306 .3307  0.009  0.009  0.015  0.002  0.000  0.002
Si1   .2632    .5 .4846  0.008  0.007  0.013      0  0.003      0
Si2   .0612 .1732 .3690  0.008  0.005  0.015  0.002  0.004  0.001
S     .2626    .5 .1123  0.015  0.011  0.014      0  0.007      0
O1    .2217    .5 .3592  0.009  0.018  0.014      0  0.005      0
O2    .3224     0 .4472  0.006  0.029  0.022      0  0.012      0
O3    .1552 .1580 .4802  0.012  0.005  0.017  -.004  0.003  0.010
O4    .1173 .1938 .2742  0.014  0.017  0.013  -.003  0.008  -.007
O5    .4870 .1768 .3708  0.012  0.003  0.023  -.004  0.003  -.004
O6   -.0011     0 .3571  0.010  0.002  0.013      0  0.011      0
O7    .2851    .5 .0088  0.029  0.025  0.020      0  0.015      0
O8    .1475    .5 .1018  0.022  0.038  0.026      0  0.005      0
O9    .3101 .3581 .1728  0.034  0.016  0.025  0.010  0.017  0.008
Wat1  .2754     0 .2143  0.009  0.017  0.006      0  0.004      0
Wat2  .4460 .1742 .0967  0.019  0.026  0.030  0.002  0.001  -.002