Pectolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120024 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 _database_code_amcsd 0010648 CELL PARAMETERS: 7.9710 7.0270 7.0120 90.573 95.057 102.582 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.85480 0.59360 0.14490 1.000 0.407 Ca 0.84670 0.08390 0.14050 1.000 0.393 Na 0.55240 0.25960 0.34330 1.000 1.160 H 0.16200 0.62500 0.53000 1.000 2.500 Si 0.21850 0.40150 0.33740 1.000 0.212 Si 0.21500 0.95440 0.34400 1.000 0.221 Si 0.45050 0.73530 0.14470 1.000 0.193 O 0.65260 0.78710 0.12800 1.000 0.348 O 0.33000 0.70430 -0.05350 1.000 0.310 O 0.18640 0.49600 0.53950 1.000 0.333 O 0.17830 0.84650 0.54110 1.000 0.440 O 0.06330 0.38600 0.17330 1.000 0.338 O 0.06000 0.89610 0.17680 1.000 0.378 O 0.39920 0.53490 0.27200 1.000 0.357 O 0.39550 0.90920 0.27460 1.000 0.390 O 0.26280 0.19080 0.38510 1.000 0.318 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 6 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 6.572836436 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.42 4.51 7.7462 1 0 0 12.68 6.76 6.9816 0 0 1 15.26 1.23 5.8050 -1 1 0 16.29 9.80 5.4426 -1 0 1 19.08 2.60 4.6516 1 1 0 19.45 2.50 4.5632 -1 1 1 22.14 8.08 4.0144 -1 -1 1 22.96 19.91 3.8731 2 0 0 23.78 3.35 3.7424 -2 1 0 25.52 19.39 3.4908 0 0 2 26.00 1.24 3.4276 0 2 0 26.02 1.48 3.4251 -1 2 0 26.18 10.16 3.4035 -2 1 1 27.03 45.05 3.2990 -1 0 2 27.35 34.90 3.2612 2 0 1 27.86 1.03 3.2024 2 -1 1 28.34 27.36 3.1492 0 -1 2 28.67 4.25 3.1140 0 -2 1 28.86 6.17 3.0937 2 1 0 28.91 4.13 3.0883 -1 2 1 29.01 58.39 3.0776 1 0 2 29.05 18.83 3.0736 0 1 2 29.27 20.46 3.0513 -1 1 2 30.45 5.52 2.9352 1 -1 2 30.57 3.35 2.9248 -2 -1 1 30.76 100.00 2.9071 1 2 0 30.81 99.50 2.9025 -2 2 0 30.84 3.56 2.8998 -1 -1 2 32.65 8.82 2.7430 -1 -2 1 32.89 9.59 2.7229 -2 2 1 32.91 21.34 2.7213 -2 0 2 34.32 6.98 2.6130 -3 1 0 34.74 24.77 2.5821 3 0 0 36.17 1.71 2.4833 0 -2 2 36.20 1.04 2.4813 2 0 2 36.46 1.26 2.4645 2 -1 2 36.55 1.05 2.4582 -1 2 2 36.97 15.44 2.4316 1 -2 2 37.32 14.47 2.4098 0 2 2 38.27 1.93 2.3520 3 0 1 38.69 4.77 2.3272 0 0 3 38.72 8.66 2.3258 2 2 0 38.78 8.75 2.3219 -3 2 0 39.11 4.30 2.3031 -1 -2 2 39.38 27.74 2.2879 -1 0 3 39.50 3.75 2.2816 -2 2 2 39.92 5.67 2.2583 3 1 0 40.56 1.64 2.2241 0 -1 3 40.62 2.61 2.2209 2 1 2 40.87 2.18 2.2082 -3 -1 1 41.53 8.18 2.1743 -3 0 2 41.76 15.60 2.1629 3 -2 1 41.86 14.91 2.1580 2 2 1 41.97 3.53 2.1527 0 3 1 43.47 2.82 2.0817 -2 0 3 43.61 2.89 2.0754 2 -3 1 44.31 1.72 2.0443 -2 1 3 45.01 2.01 2.0139 3 -1 2 45.17 4.24 2.0072 -2 -2 2 45.54 3.71 1.9919 -3 2 2 45.59 4.08 1.9897 3 0 2 45.81 4.55 1.9809 -4 1 0 46.50 1.41 1.9528 0 -2 3 46.57 1.35 1.9502 -4 1 1 46.74 2.49 1.9435 1 -3 2 46.75 2.42 1.9432 -2 -1 3 46.86 1.22 1.9387 0 -3 2 46.92 1.69 1.9365 4 0 0 46.96 1.35 1.9347 -1 2 3 47.47 1.62 1.9152 1 -2 3 47.55 3.44 1.9122 -4 0 1 47.90 1.81 1.8990 0 2 3 48.25 4.79 1.8861 0 3 2 48.43 4.53 1.8796 3 -2 2 48.56 3.90 1.8749 -2 3 2 48.62 2.52 1.8726 -1 -2 3 48.66 4.19 1.8711 2 2 2 49.09 2.99 1.8559 -2 2 3 49.67 3.52 1.8356 2 -3 2 50.01 7.78 1.8237 -1 -3 2 50.03 4.36 1.8231 4 0 1 50.06 2.81 1.8221 3 1 2 50.31 1.59 1.8135 -3 1 3 51.39 3.19 1.7779 2 -2 3 51.48 3.62 1.7753 4 -2 1 51.54 3.50 1.7732 3 2 1 51.78 2.82 1.7656 1 2 3 51.80 1.79 1.7650 4 1 0 52.06 32.15 1.7567 -1 4 0 52.42 11.44 1.7454 0 0 4 52.52 1.09 1.7423 1 3 2 53.10 5.46 1.7248 -3 3 2 53.53 14.98 1.7119 -3 -2 2 53.55 5.41 1.7114 -2 -2 3 53.68 1.94 1.7075 1 -4 1 53.87 14.85 1.7017 -4 2 2 53.95 2.15 1.6996 -1 4 1 54.01 5.33 1.6979 -3 2 3 54.65 1.42 1.6794 0 1 4 54.99 3.95 1.6699 1 0 4 55.25 1.52 1.6625 4 -1 2 55.51 1.58 1.6555 0 -3 3 55.55 4.30 1.6542 3 0 3 55.65 1.47 1.6516 1 -1 4 55.73 3.92 1.6495 -2 0 4 55.85 1.18 1.6461 -1 3 3 57.07 1.07 1.6138 -2 3 3 57.56 5.01 1.6012 4 -2 2 57.75 5.21 1.5965 3 2 2 57.82 1.48 1.5948 1 1 4 57.83 1.38 1.5943 3 -2 3 58.17 1.50 1.5860 2 2 3 58.60 1.30 1.5754 1 -4 2 59.10 1.57 1.5630 -1 4 2 59.18 5.24 1.5613 -4 0 3 59.36 6.82 1.5570 0 -4 2 59.68 2.00 1.5492 5 0 0 59.72 2.54 1.5483 1 -2 4 59.79 3.30 1.5468 4 2 0 59.87 3.64 1.5448 -5 2 0 59.90 6.37 1.5442 -2 4 2 59.95 1.84 1.5430 -5 0 1 60.17 1.50 1.5378 -1 -2 4 60.22 2.82 1.5368 0 2 4 60.47 3.04 1.5309 2 -4 2 60.70 1.28 1.5257 -2 2 4 60.81 4.17 1.5231 -3 -2 3 60.93 2.71 1.5204 0 4 2 61.26 4.00 1.5132 -4 2 3 62.61 12.05 1.4837 5 0 1 62.70 2.46 1.4818 -1 -4 2 63.26 2.16 1.4700 -3 4 2 63.38 13.00 1.4676 2 -2 4 63.39 2.43 1.4673 -5 0 2 63.63 2.17 1.4624 -4 -2 2 63.83 12.24 1.4582 1 2 4 63.96 1.94 1.4557 -5 2 2 64.06 1.95 1.4536 2 4 0 64.17 1.96 1.4513 -4 4 0 64.85 1.74 1.4377 3 -4 2 65.26 1.75 1.4298 1 4 2 65.50 1.54 1.4251 4 0 3 66.42 1.37 1.4076 0 -3 4 66.81 1.01 1.4002 0 -4 3 67.50 5.37 1.3877 3 0 4 67.56 1.15 1.3866 -2 4 3 67.88 1.04 1.3808 -2 3 4 68.31 1.12 1.3732 5 -2 2 68.40 3.66 1.3715 -2 -4 2 68.46 1.02 1.3705 4 2 2 68.50 4.69 1.3698 5 0 2 68.98 3.07 1.3614 -4 4 2 69.02 1.86 1.3606 -4 0 4 69.36 1.75 1.3548 3 -2 4 69.71 1.31 1.3490 -1 -4 3 69.74 3.70 1.3485 -5 0 3 69.78 1.76 1.3477 2 2 4 70.60 1.82 1.3341 -3 -2 4 71.13 1.86 1.3255 -4 2 4 71.51 1.36 1.3194 -3 5 1 72.17 2.64 1.3089 1 -5 2 72.62 1.36 1.3019 1 5 0 72.98 1.53 1.2963 -1 5 2 73.11 1.60 1.2944 -2 5 2 73.33 3.91 1.2911 -6 0 1 74.15 2.23 1.2787 -3 0 5 75.05 1.29 1.2656 5 -4 1 75.14 1.16 1.2644 3 4 1 75.68 1.53 1.2567 -4 5 0 76.57 4.94 1.2443 1 -4 4 76.83 1.10 1.2407 4 0 4 77.47 4.21 1.2321 -1 4 4 81.04 1.24 1.1866 -5 -2 3 81.46 1.20 1.1815 -6 2 3 81.92 1.26 1.1761 -6 0 3 82.41 1.01 1.1703 4 -5 2 82.65 1.94 1.1674 -3 -2 5 82.72 1.82 1.1667 -1 0 6 82.99 2.58 1.1636 0 0 6 83.17 1.22 1.1615 -4 -4 1 83.26 1.85 1.1604 -4 2 5 83.56 1.20 1.1571 -6 4 1 84.74 1.15 1.1439 -2 0 6 84.87 2.31 1.1425 0 6 0 84.95 2.39 1.1417 -3 6 0 85.68 2.77 1.1337 6 -4 1 85.73 2.52 1.1332 4 4 1 86.10 1.12 1.1293 -4 -4 2 86.48 1.47 1.1253 2 5 2 86.71 1.23 1.1230 -6 4 2 87.21 1.51 1.1178 3 3 4 87.58 1.28 1.1141 5 -2 4 87.94 1.22 1.1104 4 2 4 88.05 1.06 1.1093 5 -4 3 88.56 1.31 1.1042 3 4 3 88.64 2.09 1.1034 -1 -2 6 88.86 1.09 1.1013 6 -2 3 89.02 2.17 1.0997 -3 0 6 89.09 3.56 1.0990 6 2 1 89.09 3.88 1.0990 7 -2 1 89.09 1.19 1.0990 5 2 3 89.18 1.06 1.0981 1 -2 6 89.32 1.88 1.0968 -2 2 6 89.76 2.49 1.0926 4 -4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.