Boracite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060009 Dowty E, Clark J R Zeitschrift fur Kristallographie 138 (1973) 64-99 Crystal-structure refinements for orthorhombic boracite, Mg3B7O13Cl, and a trigonal, iron-rich analogue Locality: Solvayshall, Roschwitz, Germany Note: [.25 .25 0] added to all atoms to move origin to screw axis CELL PARAMETERS: 8.5400 8.5200 12.0710 90.000 90.000 90.000 SPACE GROUP: Pca2_1 ATOM X Y Z OCCUPANCY ISO(B) Mg 0.24170 0.74880 0.47700 1.000 0.590 Mg 0.48510 0.97040 0.25370 1.000 0.620 Mg 0.48500 0.52840 0.25140 1.000 0.590 B 0.49820 0.99830 0.50180 1.000 0.260 B 0.25600 0.24870 0.24880 1.000 0.430 B 0.49810 0.50230 0.50160 1.000 0.460 B 0.25230 0.40370 0.42020 1.000 0.460 B 0.25350 0.09640 0.42240 1.000 0.500 B 0.40530 0.24990 0.57350 1.000 0.500 B 0.54720 0.75000 0.60120 1.000 0.510 O 0.26730 0.24930 0.49140 1.000 0.400 O 0.33240 0.97180 0.47940 1.000 0.340 O 0.41060 0.46070 0.40190 1.000 0.390 O 0.32890 0.12530 0.31560 1.000 0.410 O 0.16430 0.52010 0.48130 1.000 0.410 O 0.08960 0.05720 0.40590 1.000 0.440 O 0.17700 0.36530 0.31720 1.000 0.500 O 0.38300 0.33010 0.18650 1.000 0.380 O 0.53850 0.91130 0.60660 1.000 0.520 O 0.53370 0.16290 0.52260 1.000 0.290 O 0.36090 0.17430 0.67640 1.000 0.330 O 0.45040 0.40970 0.59650 1.000 0.350 O 0.45750 0.67060 0.52610 1.000 0.450 Cl 0.27410 0.74940 0.26180 1.000 0.920 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 4.794833392 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.68 17.74 6.0355 0 0 2 14.69 31.05 6.0316 1 1 0 16.43 6.14 5.3955 1 1 1 20.80 1.07 4.2700 2 0 0 20.82 3.41 4.2664 1 1 2 22.08 7.65 4.0256 2 0 1 25.55 57.91 3.4858 2 0 2 25.59 21.68 3.4804 0 2 2 26.63 4.36 3.3472 1 1 3 29.60 50.75 3.0178 0 0 4 29.62 100.00 3.0158 2 2 0 30.53 5.43 2.9284 2 0 3 33.18 13.42 2.7000 3 1 0 33.20 33.03 2.6988 1 1 4 33.21 36.34 2.6978 2 2 2 33.25 20.69 2.6949 1 3 0 34.03 3.38 2.6348 3 1 1 34.09 4.17 2.6301 1 3 1 36.46 10.25 2.4646 3 1 2 36.46 10.41 2.4644 2 0 4 36.49 3.77 2.4625 0 2 4 36.51 18.57 2.4607 1 3 2 40.24 1.56 2.2413 1 1 5 40.28 1.17 2.2391 1 3 3 42.33 11.71 2.1350 4 0 0 42.37 44.21 2.1332 2 2 4 42.44 10.12 2.1300 0 4 0 44.38 28.13 2.0411 4 1 1 44.40 27.29 2.0404 2 1 5 44.41 25.37 2.0401 3 2 3 44.42 27.31 2.0396 1 2 5 44.44 28.92 2.0387 2 3 3 44.48 26.25 2.0370 1 4 1 45.06 1.16 2.0122 3 1 4 45.06 2.91 2.0118 0 0 6 45.09 1.14 2.0105 3 3 0 45.75 6.96 1.9832 3 3 1 47.65 3.44 1.9085 1 1 6 47.68 2.03 1.9075 3 3 2 47.72 1.11 1.9060 2 4 0 48.27 2.70 1.8853 4 2 1 50.12 10.44 1.8199 2 0 6 50.13 15.35 1.8199 4 2 2 50.15 3.85 1.8192 0 2 6 50.19 8.49 1.8175 2 4 2 50.76 4.20 1.7985 3 3 3 50.77 1.90 1.7982 1 3 5 52.50 19.34 1.7429 4 0 4 52.59 23.54 1.7402 0 4 4 53.11 3.05 1.7245 4 2 3 54.82 2.59 1.6747 5 1 0 54.86 9.47 1.6736 2 2 6 54.87 6.15 1.6732 3 3 4 54.95 3.63 1.6711 1 5 0 55.39 1.74 1.6588 5 1 1 55.52 3.48 1.6553 1 5 1 57.07 1.16 1.6137 5 1 2 57.09 3.16 1.6132 3 1 6 57.10 1.08 1.6131 4 2 4 57.14 4.06 1.6121 1 3 6 57.16 3.02 1.6115 2 4 4 57.20 2.80 1.6105 1 5 2 58.74 2.66 1.5718 5 2 1 58.75 2.59 1.5715 2 1 7 58.77 2.52 1.5712 1 2 7 58.77 2.78 1.5711 4 3 3 58.81 2.18 1.5702 3 4 3 58.85 2.52 1.5692 2 5 1 59.82 3.28 1.5461 5 1 3 59.87 1.80 1.5449 3 3 5 59.94 3.10 1.5433 1 5 3 61.45 2.75 1.5089 0 0 8 61.49 5.43 1.5079 4 4 0 61.98 1.86 1.4973 4 2 5 63.53 4.20 1.4643 5 1 4 63.54 3.92 1.4642 4 0 6 63.56 4.15 1.4638 1 1 8 63.57 1.73 1.4637 5 3 0 63.60 4.20 1.4629 4 4 2 63.62 2.20 1.4626 0 4 6 63.64 2.71 1.4621 3 5 0 63.65 3.52 1.4619 1 5 4 65.62 1.47 1.4227 2 0 8 65.63 1.58 1.4225 5 3 2 65.71 2.02 1.4210 3 5 2 66.10 1.51 1.4135 6 0 1 67.12 1.75 1.3945 6 1 1 67.16 1.68 1.3937 3 2 7 67.17 1.84 1.3935 4 3 5 67.19 1.69 1.3933 2 3 7 67.21 1.42 1.3929 3 4 5 67.29 1.48 1.3914 1 6 1 67.63 1.14 1.3853 6 0 2 67.66 1.73 1.3847 4 2 6 67.72 1.57 1.3837 2 4 6 68.26 2.34 1.3740 1 5 5 69.65 5.51 1.3500 6 2 0 69.68 9.87 1.3494 2 2 8 69.71 9.63 1.3489 4 4 4 69.80 4.33 1.3474 2 6 0 71.78 1.13 1.3151 2 6 2 72.17 1.31 1.3089 3 3 7 73.58 1.58 1.2873 6 0 4 73.59 1.64 1.2871 5 1 6 73.70 2.57 1.2855 1 5 6 75.06 1.40 1.2655 6 3 1 75.07 1.24 1.2654 2 1 9 75.08 1.43 1.2652 1 2 9 75.10 1.10 1.2649 5 4 3 75.14 1.57 1.2644 4 5 3 75.19 1.13 1.2637 3 6 1 77.45 12.08 1.2323 6 2 4 77.46 5.36 1.2322 4 0 8 77.53 6.31 1.2312 0 4 8 77.60 11.03 1.2304 2 6 4 81.28 2.05 1.1836 1 1 10 81.33 1.11 1.1830 2 4 8 81.34 1.15 1.1829 5 5 2 81.39 1.16 1.1824 4 6 0 81.77 1.40 1.1778 6 4 1 83.29 3.37 1.1601 0 6 6 83.70 2.06 1.1555 5 5 3 83.80 1.01 1.1543 1 7 3 86.90 1.22 1.1210 6 2 6 86.93 1.98 1.1207 2 2 10 87.55 1.24 1.1144 3 7 1 88.79 2.37 1.1020 3 1 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.