Howlite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110150 Griffen D T American Mineralogist 73 (1988) 1138-1144 Howlite, Ca2SiB5O9(OH)5: Structure refinement and hydrogen bonding _database_code_amcsd 0001197 CELL PARAMETERS: 8.6110 9.3610 12.8220 90.000 104.791 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.11738 0.18339 0.14917 1.000 0.655 Ca 0.41192 0.82088 0.52253 1.000 0.683 Si 0.14127 0.55510 0.01101 1.000 0.423 B 0.03710 0.47280 0.25590 1.000 0.541 B 0.32260 0.38340 0.02680 1.000 0.519 B 0.49270 0.42090 0.25080 1.000 0.621 B 0.34250 0.26230 0.28620 1.000 0.597 B 0.15730 0.64890 0.46970 1.000 0.581 O 0.08030 0.51380 -0.17380 1.000 0.654 O 0.12510 0.72170 0.05020 1.000 0.779 O 0.09920 0.45250 0.13490 1.000 0.660 O 0.26870 0.52370 0.03060 1.000 0.591 O 0.06140 0.59970 0.35290 1.000 0.672 O 0.43870 0.40880 0.08010 1.000 0.606 O 0.29140 0.16920 0.36310 1.000 0.685 O 0.28700 0.28120 0.12900 1.000 0.703 O 0.43720 0.33320 0.35390 1.000 0.648 O 0.49640 0.57110 0.29400 1.000 1.076 O 0.60140 0.35680 0.27240 1.000 0.820 O 0.24770 0.68510 0.39940 1.000 0.936 O 0.19750 0.54210 0.59870 1.000 0.939 O 0.05490 0.33630 0.35240 1.000 0.680 H 0.53400 0.59300 0.38500 1.000 2.929 H 0.34500 0.59800 0.68100 1.000 2.432 H 0.22500 0.68500 0.29800 1.000 4.122 H 0.18500 0.57400 -0.30800 1.000 2.898 H 0.00700 0.70400 -0.34200 1.000 2.037 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 8 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 6.298862601 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.63 5.37 8.3257 1 0 0 11.85 85.90 7.4705 0 1 1 14.29 11.09 6.1986 0 0 2 14.66 7.40 6.0414 -1 1 1 15.49 11.99 5.7204 -1 0 2 17.12 2.66 5.1784 1 1 1 17.16 6.91 5.1682 0 1 2 18.17 100.00 4.8812 -1 1 2 18.96 1.65 4.6805 0 2 0 19.92 10.75 4.4567 1 0 2 21.34 4.07 4.1628 2 0 0 21.78 10.33 4.0800 1 2 0 22.07 8.04 4.0280 -1 2 1 22.09 3.17 4.0239 1 1 2 22.48 4.27 3.9545 -2 0 2 22.80 1.29 3.9005 -2 1 1 23.46 1.26 3.7916 -1 1 3 23.53 62.24 3.7804 0 1 3 23.80 5.54 3.7391 1 2 1 24.57 3.59 3.6225 -1 2 2 28.04 1.85 3.1823 -1 0 4 28.11 8.31 3.1744 1 1 3 28.22 5.39 3.1628 -2 2 1 28.70 1.90 3.1106 2 2 0 28.72 15.20 3.1080 2 0 2 28.76 2.09 3.1040 -1 2 3 28.81 2.08 3.0993 0 0 4 28.82 4.82 3.0978 0 2 3 29.52 3.73 3.0260 0 3 1 29.57 23.18 3.0207 -2 2 2 29.65 8.40 3.0130 -1 1 4 30.30 4.46 2.9497 2 1 2 30.38 1.41 2.9422 0 1 4 30.60 5.76 2.9219 1 3 0 30.80 20.70 2.9026 -1 3 1 32.10 16.18 2.7887 1 3 1 32.11 1.26 2.7871 0 3 2 32.26 3.77 2.7752 3 0 0 32.65 1.33 2.7429 -3 1 1 32.72 4.33 2.7372 1 2 3 33.32 20.27 2.6888 1 0 4 34.07 5.13 2.6316 -1 2 4 34.64 1.77 2.5892 2 2 2 34.71 24.78 2.5843 1 1 4 34.71 4.67 2.5841 0 2 4 35.61 2.24 2.5209 2 1 3 35.97 2.59 2.4968 2 3 0 36.02 4.16 2.4934 -1 3 3 36.07 19.19 2.4902 0 3 3 36.36 12.35 2.4711 -1 1 5 36.69 21.00 2.4496 -2 3 2 36.74 14.01 2.4459 -3 2 1 37.27 2.58 2.4124 -3 2 2 37.53 2.60 2.3968 0 1 5 37.58 1.34 2.3933 -3 0 4 37.68 2.30 2.3871 3 2 0 38.44 2.22 2.3420 -2 1 5 38.79 2.51 2.3215 3 0 2 38.84 24.99 2.3187 -3 1 4 39.17 2.75 2.2996 0 4 1 39.19 4.98 2.2984 -2 3 3 39.44 3.32 2.2846 2 2 3 40.00 3.36 2.2540 3 2 1 40.01 6.80 2.2533 3 1 2 40.02 4.02 2.2529 1 4 0 40.12 5.04 2.2473 -1 2 5 40.18 1.64 2.2441 -1 4 1 40.48 1.10 2.2284 2 0 4 41.22 3.83 2.1902 1 4 1 41.70 1.10 2.1660 -1 4 2 42.12 4.97 2.1453 -4 0 2 42.29 5.63 2.1369 -1 0 6 43.29 1.21 2.0902 -3 3 2 43.44 1.63 2.0833 -1 1 6 43.48 2.72 2.0814 4 0 0 43.51 1.64 2.0798 3 2 2 43.69 1.05 2.0720 1 4 2 43.82 5.13 2.0662 0 0 6 44.41 2.29 2.0400 2 4 0 44.49 5.02 2.0364 0 4 3 44.60 5.78 2.0318 4 1 0 44.80 4.33 2.0231 3 1 3 44.93 5.34 2.0176 0 1 6 45.06 4.12 2.0120 2 2 4 45.10 1.28 2.0102 1 2 5 45.22 12.40 2.0054 2 3 3 45.72 1.65 1.9846 3 3 1 45.98 1.77 1.9737 2 4 1 46.57 1.01 1.9502 -4 2 2 47.09 1.44 1.9298 4 1 1 47.15 10.67 1.9275 -2 4 3 47.27 1.85 1.9230 1 4 3 47.56 2.20 1.9118 -2 3 5 47.83 1.17 1.9018 4 2 0 48.26 1.51 1.8856 2 1 5 48.27 2.03 1.8853 -1 4 4 49.36 1.14 1.8465 3 0 4 50.08 1.31 1.8214 -4 2 4 50.32 13.50 1.8134 -3 4 1 50.36 2.63 1.8121 1 3 5 50.37 1.57 1.8115 3 1 4 50.38 1.11 1.8112 -2 4 4 51.60 1.30 1.7714 -2 1 7 51.77 1.08 1.7659 -3 2 6 52.45 9.94 1.7446 2 4 3 52.81 8.30 1.7336 -4 3 3 52.90 3.81 1.7309 3 4 1 53.00 1.28 1.7279 -1 4 5 53.06 2.04 1.7261 1 5 2 53.39 1.04 1.7160 -2 5 1 53.68 4.12 1.7075 2 5 0 53.79 1.62 1.7043 -1 2 7 53.96 3.38 1.6992 -4 0 6 54.15 2.20 1.6936 -5 1 2 54.21 2.67 1.6921 -2 5 2 54.38 1.84 1.6872 2 0 6 54.56 7.50 1.6819 -2 4 5 54.98 1.72 1.6702 -4 3 4 55.05 1.38 1.6681 2 5 1 55.16 1.09 1.6651 5 0 0 55.47 2.44 1.6564 0 2 7 55.59 3.50 1.6533 -5 0 4 56.69 1.01 1.6237 1 1 7 56.83 1.63 1.6200 1 3 6 57.11 1.78 1.6129 1 4 5 57.51 1.09 1.6025 0 5 4 57.59 5.83 1.6004 -3 2 7 57.66 1.05 1.5987 -1 0 8 58.47 3.01 1.5785 -1 3 7 58.63 1.38 1.5746 5 1 1 58.96 1.02 1.5665 -2 5 4 59.16 1.85 1.5618 -2 3 7 59.22 1.19 1.5602 0 6 0 59.59 2.06 1.5513 3 4 3 59.67 1.98 1.5496 0 0 8 60.07 1.07 1.5402 0 3 7 60.38 1.46 1.5330 4 1 4 60.48 1.56 1.5307 -1 6 1 61.21 1.96 1.5142 5 0 2 61.24 1.46 1.5136 3 5 1 61.32 1.44 1.5118 5 2 1 61.49 1.87 1.5081 4 4 1 61.62 2.12 1.5052 -1 6 2 61.91 3.68 1.4988 -5 3 1 62.09 7.28 1.4949 -3 3 7 62.76 1.74 1.4805 -2 5 5 63.85 2.10 1.4577 1 3 7 64.05 1.35 1.4537 -3 2 8 64.71 1.62 1.4406 1 1 8 65.02 1.11 1.4344 -6 0 2 65.10 1.72 1.4328 1 5 5 66.09 1.92 1.4137 -4 1 8 66.69 1.34 1.4025 -1 1 9 67.26 1.18 1.3920 1 2 8 68.45 1.60 1.3706 -3 6 1 70.70 1.77 1.3325 -1 6 5 70.73 1.24 1.3320 1 5 6 72.40 1.17 1.3053 -6 1 6 72.60 2.70 1.3022 -1 7 2 72.99 1.57 1.2962 4 1 6 74.00 1.04 1.2810 5 2 4 74.53 1.14 1.2732 2 7 0 75.25 1.59 1.2629 -1 1 10 75.90 1.52 1.2536 -6 3 5 77.41 1.12 1.2329 -1 7 4 78.83 1.03 1.2142 -2 4 9 79.65 1.18 1.2037 -7 1 1 81.00 1.06 1.1870 -6 1 8 82.42 1.00 1.1701 0 8 0 82.66 1.56 1.1674 -3 7 4 82.66 1.32 1.1674 4 2 7 82.75 1.22 1.1663 3 4 7 84.60 1.81 1.1455 2 6 6 85.12 1.93 1.1399 6 3 3 85.58 1.11 1.1348 2 3 9 85.59 1.56 1.1347 -5 6 4 87.33 1.49 1.1165 7 0 2 89.20 1.30 1.0979 5 4 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.