Congolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110153 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: Bischofferode, Thuringen, Germany _database_code_amcsd 0010745 CELL PARAMETERS: 8.6060 8.6060 21.0880 90.000 90.000 120.000 SPACE GROUP: R3c ATOM X Y Z OCCUPANCY ISO(B) Fe 0.14800 0.29710 0.32700 0.800 0.740 Mg 0.14800 0.29710 0.32700 0.200 0.740 B 0.16200 -0.16900 0.08280 1.000 0.590 B 0.09900 -0.10500 -0.02860 1.000 0.780 B 0.00000 0.00000 0.10200 1.000 0.960 O 0.00000 0.00000 -0.01260 1.000 0.700 O -0.16000 -0.00100 0.10560 1.000 0.590 O 0.28900 0.26100 -0.03530 1.000 0.640 O 0.19900 -0.02200 -0.08690 1.000 0.670 O -0.30600 -0.22600 0.02040 1.000 0.660 Cl 0.00000 0.00000 0.26540 1.000 1.160 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 19 MAX. ABS. INTENSITY / VOLUME**2: 16.97234759 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.55 9.11 6.0861 0 1 2 20.64 14.53 4.3040 1 0 4 20.64 4.16 4.3030 1 1 0 25.34 32.18 3.5147 0 0 6 25.35 19.47 3.5135 2 0 2 29.35 100.00 3.0431 0 2 4 32.90 22.94 2.7221 1 1 6 32.91 35.48 2.7215 1 2 2 36.16 15.32 2.4843 3 0 0 41.98 26.10 2.1520 2 0 8 41.99 24.17 2.1515 2 2 0 44.00 10.32 2.0578 1 1 9 44.01 13.04 2.0576 2 1 7 44.01 9.42 2.0573 2 2 3 44.02 10.43 2.0572 1 3 1 44.67 8.30 2.0287 0 3 6 44.67 2.25 2.0287 3 0 6 44.67 1.44 2.0285 3 1 2 47.22 5.20 1.9247 1 2 8 47.23 1.05 1.9245 1 3 4 49.68 17.54 1.8353 0 2 10 49.68 15.60 1.8350 2 2 6 49.69 8.69 1.8348 0 4 2 52.04 4.16 1.7573 0 0 12 52.06 19.62 1.7568 4 0 4 54.34 7.73 1.6882 2 1 10 54.36 11.85 1.6878 2 3 2 56.57 1.63 1.6269 1 1 12 56.59 7.40 1.6264 3 2 4 56.59 3.11 1.6264 4 1 0 58.21 1.30 1.5849 1 2 11 58.22 1.01 1.5848 2 2 9 58.22 1.14 1.5846 2 3 5 58.23 1.02 1.5845 1 4 3 60.89 5.23 1.5215 0 4 8 62.95 2.57 1.4764 0 1 14 62.97 1.37 1.4762 1 3 10 62.97 3.18 1.4760 1 4 6 62.97 4.71 1.4760 4 1 6 62.98 3.80 1.4759 5 0 2 65.01 1.76 1.4347 0 3 12 65.01 2.28 1.4347 3 0 12 65.02 3.08 1.4345 2 3 8 65.02 3.41 1.4344 0 5 4 67.01 4.33 1.3965 2 0 14 67.02 3.12 1.3963 4 0 10 67.04 1.54 1.3961 4 2 2 69.00 8.38 1.3610 2 2 12 69.02 7.53 1.3608 2 4 4 72.88 1.14 1.2979 1 0 16 72.90 3.44 1.2975 5 0 8 76.69 3.87 1.2426 0 2 16 76.72 8.23 1.2423 4 2 8 76.72 3.45 1.2422 6 0 0 80.46 1.98 1.1936 1 4 12 80.47 1.15 1.1935 1 5 8 82.31 1.10 1.1714 0 4 14 86.01 1.82 1.1303 2 3 14 86.03 1.17 1.1301 2 5 6 87.85 1.49 1.1113 1 3 16 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.