Pseudowollastonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070762 Yang H, Prewitt C T American Mineralogist 84 (1999) 929-932 On the crystal structure of pseudowollastonite (CaSiO3) CELL PARAMETERS: 6.8340 11.8700 19.6190 90.000 90.550 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.00000 1.000 0.700 Ca 0.00000 0.34259 0.25000 1.000 0.600 Ca 0.00000 0.32910 0.75000 1.000 0.691 Ca 0.00000 0.00462 0.75000 1.000 0.552 Ca 0.01127 0.33571 0.00047 1.000 0.567 Si 0.29298 0.03898 0.37507 1.000 0.397 Si 0.09283 0.17035 0.12790 1.000 0.403 Si 0.29798 0.29716 0.37784 1.000 0.404 O 0.34734 0.34508 0.45190 1.000 0.780 O 0.15484 0.48810 0.19713 1.000 0.843 O 0.19052 0.17222 0.20205 1.000 0.789 O 0.05651 0.28096 0.37492 1.000 0.684 O 0.20071 0.17028 0.05692 1.000 0.933 O 0.05217 0.05793 0.37380 1.000 0.700 O 0.35429 0.35084 0.30682 1.000 0.921 O 0.15804 0.48546 0.05278 1.000 0.842 O 0.38933 0.16744 0.37627 1.000 0.706 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 10 +/- 18 MAX. ABS. INTENSITY / VOLUME**2: 5.630268383 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.93 7.83 5.9350 0 2 0 14.96 3.37 5.9223 1 1 0 15.59 34.32 5.6827 -1 1 1 15.60 16.95 5.6807 0 2 1 15.67 2.22 5.6566 1 1 1 17.43 10.93 5.0887 -1 1 2 17.56 8.61 5.0514 1 1 2 18.09 1.42 4.9045 0 0 4 20.14 2.16 4.4080 -1 1 3 20.21 14.69 4.3948 0 2 3 20.31 26.90 4.3716 1 1 3 23.45 2.24 3.7929 -1 1 4 23.53 9.87 3.7807 0 2 4 23.65 2.17 3.7620 1 1 4 26.02 43.38 3.4241 1 3 0 26.08 20.92 3.4168 2 0 0 27.16 20.93 3.2835 -1 1 5 27.25 10.18 3.2730 0 2 5 27.37 1.27 3.2585 1 1 5 27.55 83.42 3.2377 -1 3 2 27.56 40.15 3.2364 -2 0 2 27.63 89.52 3.2280 1 3 2 27.73 45.90 3.2171 2 0 2 31.14 3.74 2.8725 -1 1 6 31.36 2.13 2.8524 1 1 6 31.49 1.12 2.8414 -2 2 2 31.63 1.38 2.8283 2 2 2 31.77 36.89 2.8163 -2 0 4 31.80 74.02 2.8139 -1 3 4 31.95 76.25 2.8013 1 3 4 32.07 38.84 2.7910 2 0 4 33.11 7.85 2.7060 -2 2 3 33.15 5.16 2.7023 0 4 3 35.35 2.69 2.5389 0 4 4 35.42 5.25 2.5342 0 2 7 35.55 8.17 2.5251 1 1 7 36.65 52.97 2.4523 0 0 8 37.90 1.26 2.3737 -2 0 6 37.96 1.90 2.3704 -1 3 6 38.02 5.21 2.3668 0 4 5 38.23 9.92 2.3542 2 2 5 39.77 1.84 2.2664 0 2 8 40.32 1.24 2.2371 3 1 0 40.47 2.22 2.2288 -1 5 1 40.56 3.01 2.2244 2 4 1 40.63 1.99 2.2203 3 1 1 40.95 1.28 2.2040 -2 2 6 41.27 1.51 2.1876 -1 5 2 41.30 2.33 2.1858 2 2 6 41.33 1.49 2.1846 1 5 2 42.57 4.25 2.1236 -2 4 3 42.59 2.51 2.1228 -3 1 3 42.66 3.49 2.1192 1 5 3 42.85 1.99 2.1106 3 1 3 44.15 3.40 2.0512 -1 1 9 44.27 1.29 2.0461 0 2 9 44.32 2.48 2.0440 -2 2 7 44.35 1.21 2.0426 -3 1 4 44.46 1.64 2.0375 0 4 7 45.31 20.63 2.0014 -2 0 8 45.39 41.02 1.9983 -1 3 8 45.60 39.64 1.9892 1 3 8 45.75 19.46 1.9833 2 0 8 45.87 49.87 1.9783 0 6 0 45.97 100.00 1.9741 3 3 0 46.58 2.18 1.9496 -1 5 5 46.72 1.41 1.9443 1 5 5 46.82 3.40 1.9404 2 4 5 46.94 2.79 1.9356 3 1 5 49.20 1.42 1.8521 -1 5 6 49.35 1.21 1.8466 1 5 6 49.64 16.57 1.8366 -3 3 4 49.69 14.02 1.8347 0 6 4 49.94 11.40 1.8261 3 3 4 52.07 3.93 1.7565 -3 1 7 52.10 2.65 1.7554 -2 4 7 52.16 2.98 1.7537 -1 5 7 52.32 1.64 1.7485 2 2 9 52.45 1.57 1.7447 2 4 7 53.52 6.18 1.7121 2 6 0 53.65 3.26 1.7084 4 0 0 53.74 1.59 1.7058 -1 3 10 53.98 2.05 1.6987 1 3 10 54.13 1.16 1.6943 2 0 10 54.35 8.14 1.6879 -2 6 2 54.43 3.97 1.6858 -4 0 2 54.45 8.42 1.6852 2 6 2 54.62 4.38 1.6804 4 0 2 56.27 1.59 1.6348 0 0 12 56.88 10.48 1.6188 -2 6 4 56.90 4.98 1.6182 -4 0 4 57.06 11.21 1.6140 2 6 4 57.27 5.80 1.6086 4 0 4 59.21 1.93 1.5606 1 5 9 59.34 1.61 1.5575 2 4 9 59.49 2.35 1.5539 3 1 9 59.91 5.32 1.5440 -3 3 8 60.09 6.25 1.5397 0 6 8 60.36 1.22 1.5334 -2 2 11 60.45 7.65 1.5315 3 3 8 60.96 1.22 1.5198 -3 5 5 60.97 1.89 1.5195 -4 2 5 61.00 1.86 1.5189 -1 7 5 62.77 7.90 1.4803 -2 0 12 62.81 1.28 1.4795 0 8 1 62.87 15.16 1.4781 -1 3 12 62.91 3.07 1.4773 -4 4 1 63.14 14.37 1.4726 1 3 12 63.30 7.12 1.4692 2 0 12 63.46 1.20 1.4658 -4 4 2 63.49 2.03 1.4653 -1 1 13 63.62 1.06 1.4625 0 2 13 63.64 1.09 1.4622 4 4 2 64.39 3.01 1.4470 0 8 3 64.66 6.66 1.4415 4 4 3 65.73 1.69 1.4206 -1 7 7 65.75 3.40 1.4202 0 8 4 66.10 2.13 1.4135 3 5 7 66.24 1.40 1.4109 4 2 7 66.39 5.68 1.4081 -4 0 8 66.45 10.58 1.4070 -2 6 8 66.79 9.39 1.4006 2 6 8 66.84 1.15 1.3997 -2 4 11 67.07 4.43 1.3955 4 0 8 67.42 8.36 1.3891 -4 4 5 67.49 3.56 1.3878 0 8 5 69.47 1.23 1.3530 -4 4 6 70.65 1.48 1.3332 -3 7 3 70.73 1.19 1.3319 -5 1 3 72.02 2.40 1.3113 0 8 7 72.44 4.74 1.3047 4 4 7 72.68 2.09 1.3009 -2 0 14 72.80 4.42 1.2991 -1 3 14 73.07 1.19 1.2950 1 9 0 73.09 4.81 1.2947 1 3 14 73.20 1.16 1.2930 4 6 0 73.26 2.48 1.2921 2 0 14 73.28 1.22 1.2918 5 3 0 73.87 1.80 1.2829 3 7 5 74.11 1.82 1.2793 5 1 5 74.79 1.58 1.2695 0 8 8 75.97 5.85 1.2526 -1 9 4 75.97 5.72 1.2525 -4 6 4 76.01 5.67 1.2520 -5 3 4 76.05 5.81 1.2515 1 9 4 76.30 6.34 1.2481 4 6 4 76.41 6.12 1.2464 5 3 4 77.66 2.70 1.2295 -4 4 9 77.88 1.07 1.2266 0 8 9 77.89 1.76 1.2265 -3 7 7 77.91 11.25 1.2261 0 0 16 78.20 1.38 1.2224 2 8 7 79.52 1.69 1.2054 -4 6 6 79.53 1.83 1.2052 -5 3 6 79.57 1.50 1.2047 -1 9 6 79.69 1.41 1.2032 1 9 6 79.99 1.14 1.1994 4 6 6 80.13 1.06 1.1978 5 3 6 81.01 2.27 1.1869 -4 0 12 81.15 4.74 1.1852 -2 6 12 81.18 1.27 1.1848 0 10 1 81.44 1.92 1.1817 5 5 1 81.62 5.08 1.1795 2 6 12 81.96 2.60 1.1755 4 0 12 83.64 1.65 1.1561 -1 3 16 83.96 1.60 1.1526 1 3 16 84.10 1.10 1.1510 3 7 9 84.44 2.74 1.1472 -5 3 8 84.44 2.84 1.1472 -4 6 8 84.55 2.41 1.1460 -1 9 8 84.71 2.77 1.1443 1 9 8 84.97 3.52 1.1414 3 9 0 85.04 1.16 1.1406 0 8 11 85.07 2.23 1.1403 4 6 8 85.20 1.78 1.1389 6 0 0 85.22 2.53 1.1387 5 3 8 85.61 2.86 1.1346 4 4 11 87.69 5.71 1.1129 -3 9 4 87.80 3.07 1.1118 -6 0 4 87.93 5.09 1.1105 3 9 4 88.27 2.43 1.1071 6 0 4 89.12 1.13 1.0987 0 8 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.