Pectolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070607 Prewitt C T Zeitschrift fur Kristallographie 125 (1967) 298-316 Refinement of the structure of pectolite, Ca2NaHSi3O9 Locality: Erie railroad cut, Bergen Hill, New Jersey, USA CELL PARAMETERS: 7.8159 6.9539 6.8821 90.722 94.415 102.866 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.85480 0.59360 0.14490 1.000 0.394 Ca 0.84670 0.08390 0.14050 1.000 0.381 Na 0.55240 0.25960 0.34330 1.000 1.128 H 0.16200 0.62500 0.53000 1.000 2.500 Si 0.21850 0.40150 0.33740 1.000 0.204 Si 0.21500 0.95440 0.34400 1.000 0.213 Si 0.45050 0.73530 0.14470 1.000 0.187 O 0.65260 0.78710 0.12800 1.000 0.337 O 0.33000 0.70430 -0.05350 1.000 0.301 O 0.18640 0.49600 0.53950 1.000 0.321 O 0.17830 0.84650 0.54110 1.000 0.426 O 0.06330 0.38600 0.17330 1.000 0.327 O 0.06000 0.89610 0.17680 1.000 0.366 O 0.39920 0.53490 0.27200 1.000 0.345 O 0.39550 0.90920 0.27460 1.000 0.379 O 0.26280 0.19080 0.38510 1.000 0.306 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 6.966563485 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.65 4.48 7.5941 1 0 0 12.91 6.74 6.8585 0 0 1 15.45 1.24 5.7354 -1 1 0 16.69 9.60 5.3107 -1 0 1 19.41 2.59 4.5721 1 1 0 19.82 2.47 4.4796 -1 1 1 22.61 7.94 3.9333 -1 -1 1 23.43 19.62 3.7971 2 0 0 24.16 3.34 3.6835 -2 1 0 25.98 19.22 3.4292 0 0 2 26.29 1.50 3.3900 -1 2 0 26.30 1.24 3.3881 0 2 0 26.74 9.93 3.3335 -2 1 1 27.65 44.03 3.2260 -1 0 2 27.77 34.76 3.2124 2 0 1 28.21 1.03 3.1634 2 -1 1 28.82 27.15 3.0982 0 -1 2 29.04 4.24 3.0752 0 -2 1 29.32 4.10 3.0462 -1 2 1 29.43 6.09 3.0348 2 1 0 29.44 58.27 3.0336 1 0 2 29.55 18.68 3.0227 0 1 2 29.87 20.06 2.9909 -1 1 2 30.86 5.54 2.8978 1 -1 2 31.19 100.00 2.8677 -2 2 0 31.23 99.69 2.8643 1 2 0 31.27 3.25 2.8603 -2 -1 1 31.50 3.49 2.8403 -1 -1 2 33.21 8.73 2.6980 -1 -2 1 33.43 9.52 2.6802 -2 2 1 33.75 20.69 2.6554 -2 0 2 34.94 6.89 2.5676 -3 1 0 35.46 24.32 2.5314 3 0 0 36.71 1.73 2.4479 0 -2 2 36.72 1.07 2.4473 2 0 2 36.92 1.27 2.4349 2 -1 2 37.18 1.07 2.4180 -1 2 2 37.41 15.53 2.4037 1 -2 2 37.90 14.41 2.3741 0 2 2 38.92 1.90 2.3141 3 0 1 39.36 8.64 2.2890 -3 2 0 39.41 4.66 2.2862 0 0 3 39.42 8.47 2.2861 2 2 0 39.85 4.25 2.2624 -1 -2 2 40.26 26.77 2.2403 -1 0 3 40.26 3.70 2.2398 -2 2 2 40.75 5.51 2.2141 3 1 0 41.25 2.60 2.1883 2 1 2 41.29 1.60 2.1866 0 -1 3 41.84 2.08 2.1591 -3 -1 1 42.29 15.54 2.1373 3 -2 1 42.52 3.50 2.1261 0 3 1 42.55 14.64 2.1246 2 2 1 42.62 7.89 2.1212 -3 0 2 44.05 2.90 2.0556 2 -3 1 44.56 2.74 2.0335 -2 0 3 45.36 1.64 1.9995 -2 1 3 45.63 2.01 1.9883 3 -1 2 46.16 4.12 1.9667 -2 -2 2 46.29 4.03 1.9613 3 0 2 46.51 3.61 1.9525 -3 2 2 46.70 4.43 1.9450 -4 1 0 47.28 1.39 1.9226 0 -2 3 47.29 2.49 1.9223 1 -3 2 47.52 1.21 1.9134 0 -3 2 47.63 1.28 1.9092 -4 1 1 47.86 1.33 1.9006 -1 2 3 47.88 2.29 1.8997 -2 -1 3 47.92 1.62 1.8985 4 0 0 48.14 1.59 1.8902 1 -2 3 48.71 3.33 1.8695 -4 0 1 48.73 1.76 1.8688 0 2 3 48.96 4.75 1.8603 0 3 2 49.01 4.54 1.8586 3 -2 2 49.37 3.83 1.8461 -2 3 2 49.44 4.15 1.8436 2 2 2 49.59 2.44 1.8384 -1 -2 3 50.13 2.88 1.8198 -2 2 3 50.20 3.54 1.8174 2 -3 2 50.87 7.63 1.7950 -1 -3 2 50.88 2.77 1.7945 3 1 2 50.95 4.25 1.7924 4 0 1 51.60 1.50 1.7714 -3 1 3 52.05 3.17 1.7571 2 -2 3 52.23 3.61 1.7514 4 -2 1 52.47 3.46 1.7439 3 2 1 52.62 2.76 1.7393 1 2 3 52.65 32.21 1.7383 -1 4 0 52.92 1.73 1.7301 4 1 0 53.32 1.09 1.7182 1 3 2 53.44 11.19 1.7146 0 0 4 54.07 5.33 1.6959 -3 3 2 54.27 1.94 1.6902 1 -4 1 54.63 2.14 1.6800 -1 4 1 54.76 5.18 1.6762 -2 -2 3 54.80 14.29 1.6751 -3 -2 2 55.10 14.22 1.6667 -4 2 2 55.25 5.10 1.6625 -3 2 3 55.70 1.38 1.6503 0 1 4 55.93 3.88 1.6439 1 0 4 56.09 1.51 1.6398 4 -1 2 56.38 1.56 1.6319 0 -3 3 56.40 4.23 1.6315 3 0 3 56.57 1.44 1.6268 1 -1 4 56.83 1.16 1.6202 -1 3 3 57.10 3.77 1.6130 -2 0 4 58.15 1.04 1.5863 -2 3 3 58.34 5.00 1.5817 4 -2 2 58.57 1.37 1.5761 3 -2 3 58.73 5.14 1.5720 3 2 2 58.83 1.43 1.5698 1 1 4 59.11 1.48 1.5628 2 2 3 59.29 1.30 1.5585 1 -4 2 59.97 1.56 1.5426 -1 4 2 60.18 6.76 1.5376 0 -4 2 60.67 2.50 1.5264 1 -2 4 60.81 4.94 1.5231 -4 0 3 60.82 6.29 1.5231 -2 4 2 61.00 3.55 1.5189 -5 2 0 61.01 1.94 1.5188 5 0 0 61.07 3.19 1.5174 4 2 0 61.13 3.06 1.5159 2 -4 2 61.34 2.75 1.5113 0 2 4 61.43 1.47 1.5094 -1 -2 4 61.44 1.76 1.5092 -5 0 1 61.82 2.69 1.5007 0 4 2 62.06 1.25 1.4955 -2 2 4 62.33 4.00 1.4897 -3 -2 3 62.77 3.84 1.4803 -4 2 3 63.73 2.44 1.4604 -1 -4 2 63.85 11.71 1.4579 5 0 1 64.29 12.89 1.4489 2 -2 4 64.31 2.13 1.4485 -3 4 2 64.95 12.00 1.4357 1 2 4 65.05 1.97 1.4338 -4 4 0 65.10 2.29 1.4328 -5 0 2 65.14 1.94 1.4321 2 4 0 65.24 2.09 1.4301 -4 -2 2 65.49 1.88 1.4252 -5 2 2 65.56 1.76 1.4238 3 -4 2 66.25 1.75 1.4106 1 4 2 66.55 1.53 1.4051 4 0 3 67.57 1.34 1.3863 0 -3 4 68.57 5.33 1.3686 3 0 4 68.75 1.12 1.3655 -2 4 3 69.30 1.02 1.3560 -2 3 4 69.35 1.11 1.3550 5 -2 2 69.71 3.58 1.3490 -2 -4 2 69.74 4.60 1.3484 5 0 2 70.24 3.01 1.3401 -4 4 2 70.34 1.74 1.3385 3 -2 4 70.96 1.29 1.3283 -1 -4 3 70.98 1.73 1.3278 2 2 4 70.99 1.74 1.3277 -4 0 4 71.74 3.52 1.3157 -5 0 3 72.43 1.74 1.3048 -3 -2 4 72.49 1.35 1.3039 -3 5 1 72.99 1.78 1.2962 -4 2 4 73.07 2.65 1.2949 1 -5 2 73.72 1.36 1.2852 1 5 0 74.05 1.53 1.2802 -1 5 2 74.20 1.59 1.2780 -2 5 2 75.22 3.75 1.2633 -6 0 1 76.11 1.28 1.2507 5 -4 1 76.18 2.13 1.2496 -3 0 5 76.51 1.13 1.2450 3 4 1 76.68 1.53 1.2427 -4 5 0 77.73 4.92 1.2285 1 -4 4 78.10 1.09 1.2236 4 0 4 78.92 4.15 1.2131 -1 4 4 83.36 1.21 1.1593 -5 -2 3 83.40 1.02 1.1589 4 -5 2 83.73 1.17 1.1552 -6 2 3 84.39 1.20 1.1478 -6 0 3 84.72 1.77 1.1442 -1 0 6 84.82 2.55 1.1431 0 0 6 84.91 1.89 1.1421 -3 -2 5 85.06 1.20 1.1405 -4 -4 1 85.21 1.19 1.1388 -6 4 1 85.59 1.81 1.1348 -4 2 5 86.04 2.42 1.1300 -3 6 0 86.10 2.33 1.1294 0 6 0 86.98 1.11 1.1202 -2 0 6 87.07 2.78 1.1192 6 -4 1 87.49 2.51 1.1149 4 4 1 87.99 1.47 1.1099 2 5 2 88.19 1.10 1.1079 -4 -4 2 88.64 1.21 1.1034 -6 4 2 88.84 1.50 1.1015 3 3 4 88.95 1.29 1.1004 5 -2 4 89.25 1.07 1.0975 5 -4 3 89.59 1.22 1.0942 4 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.