Thaumasite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060814 Jacobsen S D, Smyth J R, Swope R J Physics and Chemistry of Minerals 30 (2003) 321-329 Thermal expansion of hydrated six-coordinated silicon in thaumasite, Ca3Si(OH)6(CO3)(SO4).12H2O Sample: T = 298 K Locality: unknown CELL PARAMETERS: 11.0600 11.0600 10.5050 90.000 90.000 120.000 SPACE GROUP: P6_3 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.19495 0.98830 0.25133 1.000 0.950 Si 0.00000 0.00000 0.00178 1.000 0.702 C 0.33333 0.66667 0.46230 1.000 1.350 S 0.33333 0.66667 0.98382 1.000 1.091 O 0.39147 0.22797 0.25520 1.000 2.306 O 0.26162 0.40268 0.25110 1.000 1.990 O 0.00286 0.33941 0.07047 1.000 1.808 O 0.02460 0.34872 0.43169 1.000 0.184 O 0.20088 0.62300 0.45809 1.000 2.029 O 0.19215 0.62270 0.03198 1.000 1.863 O 0.13062 0.12439 0.10542 1.000 0.916 O 0.13044 0.12471 0.39610 1.000 0.932 O 0.33333 0.66667 0.84184 1.000 1.848 H 0.20300 0.17900 0.06800 1.000 2.369 H 0.19600 0.19500 0.43100 1.000 2.369 H 0.38200 0.29100 0.23400 1.000 3.316 H 0.47700 0.27000 0.27600 1.000 4.343 H 0.30400 0.46500 0.32500 1.000 1.658 H 0.30000 0.44100 0.20100 1.000 4.501 H 0.41700 0.07600 0.04800 1.000 1.342 H 0.06900 0.42200 0.05600 1.000 2.369 H 0.09700 0.45100 0.44300 1.000 3.632 H 0.38600 0.03200 0.43400 1.000 1.895 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 10.38486611 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.23 100.00 9.5782 1 0 0 12.51 6.32 7.0778 1 0 1 16.03 30.08 5.5300 1 1 0 16.88 2.61 5.2525 0 0 2 18.13 8.46 4.8934 1 1 1 18.53 2.70 4.7891 2 0 0 19.27 18.72 4.6055 1 0 2 20.38 4.06 4.3576 2 0 1 23.36 38.92 3.8084 1 1 2 24.59 1.39 3.6202 1 2 0 25.16 14.98 3.5389 2 0 2 26.03 15.71 3.4227 1 2 1 26.03 7.20 3.4227 2 1 1 27.11 3.47 3.2888 1 0 3 27.95 10.36 3.1927 3 0 0 30.21 3.92 2.9584 1 1 3 32.38 1.65 2.7650 2 2 0 32.83 26.69 2.7283 3 0 2 33.74 1.77 2.6565 3 1 0 34.14 7.97 2.6263 0 0 4 34.84 2.97 2.5755 1 3 1 34.84 5.78 2.5755 3 1 1 35.67 10.79 2.5169 1 2 3 35.67 17.83 2.5169 2 1 3 37.96 3.54 2.3706 1 3 2 37.96 1.65 2.3706 3 1 2 39.12 2.90 2.3027 2 0 4 41.08 3.64 2.1974 2 3 0 41.08 1.17 2.1974 3 2 0 41.44 3.05 2.1788 4 0 2 41.62 25.15 2.1700 2 2 3 42.01 1.12 2.1508 2 3 1 42.01 8.14 2.1508 3 2 1 42.72 5.36 2.1164 1 3 3 42.72 8.46 2.1164 3 1 3 43.29 1.54 2.0901 1 4 0 44.13 2.18 2.0522 1 0 5 44.70 4.60 2.0272 3 2 2 45.91 1.31 1.9766 4 0 3 46.22 2.76 1.9640 1 1 5 46.78 4.07 1.9420 1 4 2 47.46 7.26 1.9156 5 0 0 48.76 1.45 1.8677 1 3 4 50.21 2.14 1.8172 1 2 5 50.21 2.54 1.8172 2 1 5 50.25 5.48 1.8156 3 3 1 50.73 1.34 1.7997 5 0 2 51.21 2.15 1.7838 4 2 1 51.66 1.26 1.7695 4 0 4 52.25 2.61 1.7508 0 0 6 52.62 3.80 1.7393 3 3 2 53.18 2.32 1.7223 1 0 6 54.01 1.29 1.6977 5 1 1 55.01 2.46 1.6692 1 1 6 55.79 1.73 1.6479 1 3 5 55.79 1.76 1.6479 3 1 5 56.25 4.34 1.6354 1 4 4 56.25 2.28 1.6354 4 1 4 56.27 1.07 1.6349 1 5 2 57.75 3.57 1.5964 6 0 0 59.35 1.54 1.5573 4 3 1 59.75 5.64 1.5477 5 0 4 62.30 1.21 1.4904 2 4 4 62.70 1.17 1.4818 4 1 5 62.82 2.53 1.4792 2 2 6 63.15 1.13 1.4723 5 2 2 66.56 1.08 1.4049 2 5 3 67.61 1.20 1.3856 3 3 5 71.61 1.37 1.3178 2 6 1 72.68 1.04 1.3010 1 0 8 73.67 1.18 1.2859 4 4 3 76.94 1.03 1.2393 2 3 7 77.38 1.15 1.2332 7 1 2 87.79 1.13 1.1119 1 4 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.