Thaumasite Gatta G D, McIntyre G J, Swanson J G, Jacobsen S D American Mineralogist 97 (2012) 1060-1069 Minerals in cement chemistry: A single-crystal neutron diffraction and Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)*12H2O Note: T = 22.5 K Locality: synthetic _database_code_amcsd 0019079 11.0360 11.0360 10.3845 90 90 120 P6_3 atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ca .19374 .98693 .25460 .0030 .0036 .0038 .0019 .0021 -.0007 -.0009 Si 0 0 .0042 .0011 .0015 .0015 .0005 .0007 0 0 C 1/3 2/3 .4617 .0062 .0051 .0051 .0085 .0025 0 0 S 1/3 2/3 .9855 .0011 O1 .39149 .22717 .25305 .0073 .0046 .0051 .0111 .0015 -.0003 -.0030 O2 .26355 .40223 .25438 .0062 .0074 .0052 .0052 .0027 .0002 -.0003 O3 .00415 .33972 .07188 .0055 .0036 .0043 .0078 .0014 .0010 .0020 O4 .02555 .34834 .43514 .0047 .0034 .0043 .0055 .0013 .0014 -.0013 O5 .20084 .62403 .45997 .0057 .0049 .0058 .0062 .0026 -.0004 -.0001 O6 .19079 .62274 .03458 .0047 .0024 .0056 .0059 .0018 -.0003 .0000 O7 .13196 .12510 .10833 .0031 .0035 .0046 .0011 .0019 -.0002 -.0004 O8 .13134 .12444 .39906 .0038 .0034 .0031 .0045 .0013 .0000 .0005 O9 1/3 2/3 .8443 .0039 .0046 .0046 .0025 .0023 0 0 H74 .2153 .1933 .0611 .0185 .012 .017 .020 .002 .004 .002 H83 .2114 .1965 .4445 .0162 .013 .012 .016 .001 -.004 -.004 H12 .3651 .2984 .2534 .0222 .0235 .0164 .032 .0135 -.002 -.001 H19 .4903 .2715 .2742 .0224 .0120 .023 .028 .0057 -.001 .001 H25 .3018 .4642 .1801 .0191 .026 .018 .010 .009 .005 .006 H26 .2992 .4633 .3305 .0203 .020 .019 .019 .008 -.001 -.008 H35 .0760 .4371 .0578 .0202 .019 .014 .025 .006 .004 .006 H36 -.0823 .3361 .0482 .0212 .018 .020 .026 .010 -.001 .003 H45 .0986 .4477 .4469 .0189 .013 .014 .024 .003 .002 -.001 H46 -.0619 .3470 .4575 .0200 .015 .026 .023 .013 .001 -.002