Pseudowollastonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080145 Yang H, Prewitt C T American Mineralogist 84 (1999) 929-932 On the crystal structure of pseudowollastonite (CaSiO3) CELL PARAMETERS: 6.8431 11.8820 19.6620 90.000 90.701 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.00000 1.000 0.702 Ca 0.00000 0.34259 0.25000 1.000 0.601 Ca 0.00000 0.32910 0.75000 1.000 0.693 Ca 0.00000 0.00462 0.75000 1.000 0.554 Ca 0.01127 0.33571 0.00047 1.000 0.569 Si 0.29298 0.03898 0.37507 1.000 0.398 Si 0.09283 0.17035 0.12790 1.000 0.404 Si 0.29798 0.29716 0.37784 1.000 0.405 O 0.34734 0.34508 0.45190 1.000 0.783 O 0.15484 0.48810 0.19713 1.000 0.845 O 0.19052 0.17222 0.20205 1.000 0.791 O 0.05651 0.28096 0.37492 1.000 0.686 O 0.20071 0.17028 0.05692 1.000 0.935 O 0.05217 0.05793 0.37380 1.000 0.703 O 0.35429 0.35084 0.30682 1.000 0.924 O 0.15804 0.48546 0.05278 1.000 0.844 O 0.38933 0.16744 0.37627 1.000 0.708 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 10 +/- 18 MAX. ABS. INTENSITY / VOLUME**2: 5.615459300 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.90 / 14.94 7.81 / 3.91 5.9410 0 2 0 14.93 / 14.97 3.37 / 1.68 5.9296 1 1 0 15.55 / 15.59 34.32 / 17.16 5.6938 -1 1 1 15.57 / 15.61 16.92 / 8.46 5.6870 0 2 1 15.64 / 15.68 2.21 / 1.11 5.6605 1 1 1 17.37 / 17.41 10.95 / 5.47 5.1014 -1 1 2 17.53 / 17.58 8.58 / 4.29 5.0538 1 1 2 18.03 / 18.08 1.42 / 0.71 4.9151 0 0 4 20.07 / 20.12 2.16 / 1.08 4.4203 -1 1 3 20.16 / 20.21 14.68 / 7.34 4.4016 0 2 3 20.29 / 20.34 26.81 / 13.41 4.3739 1 1 3 23.37 / 23.42 2.25 / 1.13 3.8040 -1 1 4 23.47 / 23.53 9.88 / 4.94 3.7871 0 2 4 23.61 / 23.67 2.16 / 1.08 3.7646 1 1 4 25.97 / 26.04 43.30 / 21.65 3.4278 1 3 0 26.02 / 26.09 20.89 / 10.45 3.4213 2 0 0 27.05 / 27.12 21.01 / 10.50 3.2932 -1 1 5 27.17 / 27.24 10.18 / 5.09 3.2790 0 2 5 27.32 / 27.39 1.27 / 0.63 3.2612 1 1 5 27.48 / 27.55 40.22 / 20.11 3.2435 -2 0 2 27.48 / 27.55 83.43 / 41.72 3.2429 -1 3 2 27.59 / 27.66 89.32 / 44.66 3.2306 1 3 2 27.69 / 27.76 45.77 / 22.88 3.2190 2 0 2 31.02 / 31.09 3.75 / 1.88 2.8809 -1 1 6 31.30 / 31.38 2.13 / 1.06 2.8552 1 1 6 31.40 / 31.48 1.12 / 0.56 2.8469 -2 2 2 31.59 / 31.67 1.38 / 0.69 2.8302 2 2 2 31.65 / 31.74 37.02 / 18.51 2.8243 -2 0 4 31.71 / 31.79 74.11 / 37.05 2.8197 -1 3 4 31.89 / 31.98 76.08 / 38.04 2.8036 1 3 4 32.03 / 32.11 38.70 / 19.35 2.7920 2 0 4 33.00 / 33.08 7.86 / 3.93 2.7121 -2 2 3 33.08 / 33.17 5.15 / 2.58 2.7055 0 4 3 35.27 / 35.36 2.69 / 1.34 2.5423 0 4 4 35.32 / 35.41 5.26 / 2.63 2.5392 0 2 7 35.48 / 35.57 8.17 / 4.08 2.5280 1 1 7 36.53 / 36.63 53.08 / 26.54 2.4576 0 0 8 37.75 / 37.85 1.27 / 0.64 2.3811 -2 0 6 37.83 / 37.93 1.91 / 0.96 2.3759 -1 3 6 37.93 / 38.03 5.21 / 2.60 2.3702 0 4 5 38.18 / 38.28 9.89 / 4.95 2.3553 2 2 5 39.66 / 39.76 1.84 / 0.92 2.2709 0 2 8 40.23 / 40.33 1.24 / 0.62 2.2400 3 1 0 40.39 / 40.49 2.22 / 1.11 2.2314 -1 5 1 40.48 / 40.58 3.01 / 1.50 2.2266 2 4 1 40.56 / 40.66 1.98 / 0.99 2.2226 3 1 1 40.79 / 40.90 1.29 / 0.64 2.2102 -2 2 6 41.18 / 41.28 1.51 / 0.75 2.1904 -1 5 2 41.25 / 41.35 2.32 / 1.16 2.1870 2 2 6 41.25 / 41.36 1.49 / 0.74 2.1866 1 5 2 42.46 / 42.57 2.52 / 1.26 2.1274 -3 1 3 42.46 / 42.57 4.25 / 2.13 2.1274 -2 4 3 42.59 / 42.70 3.48 / 1.74 2.1211 1 5 3 42.78 / 42.90 1.99 / 0.99 2.1118 3 1 3 43.98 / 44.10 3.42 / 1.71 2.0569 -1 1 9 44.13 / 44.25 1.30 / 0.65 2.0503 0 2 9 44.14 / 44.26 2.49 / 1.25 2.0499 -2 2 7 44.20 / 44.31 1.22 / 0.61 2.0476 -3 1 4 44.35 / 44.47 1.65 / 0.82 2.0408 0 4 7 45.12 / 45.24 20.79 / 10.39 2.0077 -2 0 8 45.23 / 45.35 41.22 / 20.61 2.0031 -1 3 8 45.51 / 45.63 39.63 / 19.82 1.9915 1 3 8 45.68 / 45.80 19.41 / 9.71 1.9845 2 0 8 45.78 / 45.90 49.83 / 24.92 1.9803 0 6 0 45.87 / 45.99 100.00 / 50.00 1.9765 3 3 0 46.46 / 46.58 2.19 / 1.09 1.9529 -1 5 5 46.63 / 46.75 1.41 / 0.70 1.9462 1 5 5 46.75 / 46.87 3.39 / 1.70 1.9416 2 4 5 46.88 / 47.01 2.78 / 1.39 1.9363 3 1 5 49.06 / 49.19 1.42 / 0.71 1.8554 -1 5 6 49.25 / 49.38 1.21 / 0.60 1.8485 1 5 6 49.48 / 49.61 16.64 / 8.32 1.8406 -3 3 4 49.59 / 49.72 14.02 / 7.01 1.8368 0 6 4 49.87 / 50.00 11.37 / 5.69 1.8271 3 3 4 51.86 / 52.00 3.95 / 1.98 1.7616 -3 1 7 51.92 / 52.06 2.66 / 1.33 1.7596 -2 4 7 52.00 / 52.14 2.98 / 1.49 1.7570 -1 5 7 52.23 / 52.37 1.63 / 0.82 1.7498 2 2 9 52.36 / 52.50 1.57 / 0.78 1.7459 2 4 7 53.41 / 53.56 6.17 / 3.09 1.7139 2 6 0 53.52 / 53.67 3.26 / 1.63 1.7106 4 0 0 53.55 / 53.69 1.60 / 0.80 1.7100 -1 3 10 53.85 / 54.00 2.05 / 1.03 1.7010 1 3 10 54.03 / 54.18 1.16 / 0.58 1.6957 2 0 10 54.22 / 54.37 8.15 / 4.07 1.6902 -2 6 2 54.27 / 54.42 3.98 / 1.99 1.6888 -4 0 2 54.35 / 54.49 8.41 / 4.21 1.6867 2 6 2 54.52 / 54.66 4.37 / 2.19 1.6818 4 0 2 56.09 / 56.24 1.60 / 0.80 1.6384 0 0 12 56.71 / 56.87 5.00 / 2.50 1.6218 -4 0 4 56.73 / 56.88 10.50 / 5.25 1.6214 -2 6 4 56.96 / 57.12 11.19 / 5.60 1.6153 2 6 4 57.19 / 57.34 5.78 / 2.89 1.6095 4 0 4 59.08 / 59.24 1.93 / 0.97 1.5625 1 5 9 59.23 / 59.39 1.61 / 0.80 1.5587 2 4 9 59.40 / 59.57 2.35 / 1.17 1.5546 3 1 9 59.67 / 59.84 5.34 / 2.67 1.5482 -3 3 8 59.94 / 60.10 6.25 / 3.13 1.5420 0 6 8 60.11 / 60.28 1.23 / 0.61 1.5379 -2 2 11 60.36 / 60.52 7.63 / 3.81 1.5323 3 3 8 60.76 / 60.93 1.90 / 0.95 1.5230 -4 2 5 60.77 / 60.94 1.22 / 0.61 1.5228 -3 5 5 60.85 / 61.02 1.87 / 0.93 1.5211 -1 7 5 62.50 / 62.67 7.96 / 3.98 1.4848 -2 0 12 62.64 / 62.82 15.24 / 7.62 1.4817 -1 3 12 62.68 / 62.85 1.28 / 0.64 1.4810 0 8 1 62.76 / 62.93 3.07 / 1.53 1.4794 -4 4 1 62.98 / 63.15 14.38 / 7.19 1.4747 1 3 12 63.17 / 63.34 7.11 / 3.55 1.4707 2 0 12 63.24 / 63.42 2.05 / 1.02 1.4692 -1 1 13 63.29 / 63.47 1.20 / 0.60 1.4681 -4 4 2 63.41 / 63.59 1.07 / 0.53 1.4656 0 2 13 63.51 / 63.69 1.09 / 0.54 1.4635 4 4 2 64.25 / 64.43 3.00 / 1.50 1.4485 0 8 3 64.55 / 64.73 6.65 / 3.33 1.4426 4 4 3 65.55 / 65.73 1.70 / 0.85 1.4229 -1 7 7 65.61 / 65.79 3.40 / 1.70 1.4218 0 8 4 66.00 / 66.18 2.13 / 1.06 1.4144 3 5 7 66.11 / 66.30 5.72 / 2.86 1.4121 -4 0 8 66.15 / 66.33 1.39 / 0.70 1.4115 4 2 7 66.23 / 66.42 10.62 / 5.31 1.4099 -2 6 8 66.58 / 66.77 1.15 / 0.58 1.4033 -2 4 11 66.67 / 66.85 9.38 / 4.69 1.4018 2 6 8 66.98 / 67.17 4.42 / 2.21 1.3960 4 0 8 67.20 / 67.39 8.39 / 4.20 1.3920 -4 4 5 67.34 / 67.53 3.56 / 1.78 1.3894 0 8 5 69.23 / 69.42 1.23 / 0.62 1.3560 -4 4 6 70.47 / 70.67 1.48 / 0.74 1.3352 -3 7 3 70.51 / 70.71 1.19 / 0.59 1.3344 -5 1 3 71.84 / 72.05 2.41 / 1.20 1.3130 0 8 7 72.33 / 72.54 4.72 / 2.36 1.3053 4 4 7 72.37 / 72.57 2.11 / 1.05 1.3048 -2 0 14 72.52 / 72.73 4.45 / 2.22 1.3023 -1 3 14 72.89 / 73.10 4.81 / 2.41 1.2967 1 3 14 72.91 / 73.12 1.19 / 0.59 1.2963 1 9 0 73.03 / 73.24 1.16 / 0.58 1.2945 4 6 0 73.09 / 73.30 2.47 / 1.24 1.2936 2 0 14 73.10 / 73.31 1.21 / 0.61 1.2935 5 3 0 73.74 / 73.95 1.79 / 0.90 1.2838 3 7 5 73.99 / 74.20 1.81 / 0.91 1.2801 5 1 5 74.60 / 74.82 1.58 / 0.79 1.2711 0 8 8 75.75 / 75.97 5.73 / 2.87 1.2547 -4 6 4 75.76 / 75.98 5.68 / 2.84 1.2545 -5 3 4 75.78 / 76.01 5.85 / 2.93 1.2542 -1 9 4 75.89 / 76.11 5.80 / 2.90 1.2527 1 9 4 76.15 / 76.38 6.32 / 3.16 1.2490 4 6 4 76.27 / 76.50 6.11 / 3.05 1.2473 5 3 4 77.34 / 77.57 2.71 / 1.35 1.2327 -4 4 9 77.63 / 77.86 1.76 / 0.88 1.2288 -3 7 7 77.64 / 77.87 11.29 / 5.65 1.2288 0 0 16 77.68 / 77.91 1.07 / 0.54 1.2282 0 8 9 78.04 / 78.27 1.38 / 0.69 1.2235 2 8 7 79.24 / 79.48 1.84 / 0.92 1.2079 -5 3 6 79.25 / 79.48 1.69 / 0.85 1.2078 -4 6 6 79.36 / 79.60 1.50 / 0.75 1.2064 -1 9 6 79.51 / 79.75 1.41 / 0.71 1.2045 1 9 6 79.85 / 80.09 1.14 / 0.57 1.2002 4 6 6 79.99 / 80.23 1.06 / 0.53 1.1984 5 3 6 80.63 / 80.87 2.28 / 1.14 1.1905 -4 0 12 80.84 / 81.09 4.76 / 2.38 1.1880 -2 6 12 81.00 / 81.24 1.26 / 0.63 1.1860 0 10 1 81.25 / 81.50 1.92 / 0.96 1.1830 5 5 1 81.44 / 81.69 5.07 / 2.53 1.1807 2 6 12 81.83 / 82.08 2.59 / 1.29 1.1761 4 0 12 83.31 / 83.56 1.65 / 0.83 1.1590 -1 3 16 83.71 / 83.96 1.60 / 0.80 1.1545 1 3 16 83.94 / 84.20 1.10 / 0.55 1.1518 3 7 9 84.09 / 84.35 2.75 / 1.38 1.1501 -5 3 8 84.13 / 84.38 2.84 / 1.42 1.1498 -4 6 8 84.31 / 84.57 2.41 / 1.20 1.1477 -1 9 8 84.51 / 84.77 2.76 / 1.38 1.1455 1 9 8 84.77 / 85.03 3.52 / 1.76 1.1426 3 9 0 84.80 / 85.06 1.16 / 0.58 1.1423 0 8 11 84.92 / 85.18 2.23 / 1.11 1.1410 4 6 8 84.98 / 85.24 1.78 / 0.89 1.1404 6 0 0 85.09 / 85.35 2.52 / 1.26 1.1392 5 3 8 85.47 / 85.73 2.85 / 1.43 1.1351 4 4 11 87.45 / 87.72 5.71 / 2.85 1.1144 -3 9 4 87.50 / 87.77 3.07 / 1.54 1.1139 -6 0 4 87.74 / 88.02 5.07 / 2.53 1.1114 3 9 4 88.09 / 88.37 2.42 / 1.21 1.1079 6 0 4 88.85 / 89.13 1.13 / 0.57 1.1004 0 8 12 89.98 / 90.26 1.78 / 0.89 1.0895 -2 6 14 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.