Brandtite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070170 Herwig S, Hawthorne F C The Canadian Mineralogist 44 (2006) 1181-1196 The topology of hydrogen bonding in brandtite, collinsite and fairfieldite Locality: Harstig mine, Harstigen, Sweden CELL PARAMETERS: 5.8780 12.9560 5.6780 90.000 108.040 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.56763 0.11965 0.24347 0.950 0.750 Pb 0.56763 0.11965 0.24347 0.050 0.750 Mn 0.00000 0.00000 0.00000 0.880 0.742 Mg 0.00000 0.00000 0.00000 0.100 0.742 Fe 0.00000 0.00000 0.00000 0.010 0.742 As 0.22243 0.12174 0.57383 1.000 0.505 O 0.24450 0.03619 0.35580 1.000 0.940 O 0.28830 0.05599 0.84510 1.000 0.742 O 0.94990 0.17265 0.50220 1.000 0.869 O 0.44040 0.20712 0.57950 1.000 0.782 O 0.80870 0.14270 0.97190 1.000 0.782 H 0.68500 0.15000 0.81100 1.000 2.921 H 0.90700 0.20500 0.98700 1.000 2.211 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 11 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 21.33840014 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.67 20.00 6.4780 0 2 0 17.28 27.26 5.1319 1 1 0 17.80 12.08 4.9835 0 1 1 20.20 9.01 4.3958 -1 1 1 20.99 8.21 4.2317 1 2 0 23.47 15.08 3.7898 -1 2 1 26.08 26.90 3.4173 1 3 0 26.43 51.10 3.3724 0 3 1 27.17 20.66 3.2826 1 1 1 27.54 38.43 3.2390 0 4 0 28.14 35.80 3.1716 -1 3 1 29.72 100.00 3.0059 1 2 1 31.93 38.20 2.8031 -2 1 1 31.93 8.01 2.8024 1 4 0 32.03 2.56 2.7945 2 0 0 32.05 45.09 2.7930 -1 0 2 32.80 6.57 2.7303 -1 1 2 33.19 6.63 2.6994 0 0 2 33.92 8.58 2.6427 0 1 2 34.16 33.73 2.6249 -2 2 1 38.37 6.74 2.3462 2 3 0 38.38 1.15 2.3453 -1 3 2 38.54 6.08 2.3361 0 5 1 39.18 1.08 2.2994 -2 1 2 39.78 20.09 2.2661 -1 5 1 41.07 2.30 2.1979 -2 2 2 41.31 2.57 2.1855 2 1 1 41.41 3.25 2.1806 1 0 2 42.02 1.31 2.1504 1 1 2 42.05 2.05 2.1485 -2 4 1 42.74 9.49 2.1159 2 4 0 42.75 27.55 2.1152 -1 4 2 43.12 3.99 2.0978 2 2 1 43.80 5.60 2.0667 1 2 2 45.01 4.81 2.0142 1 6 0 46.01 1.54 1.9725 2 3 1 46.66 4.35 1.9466 1 3 2 46.93 1.28 1.9360 -3 1 1 47.25 4.31 1.9236 -2 5 1 47.87 1.40 1.9001 2 5 0 47.89 1.33 1.8996 -1 5 2 48.01 9.82 1.8949 -2 4 2 48.58 6.58 1.8742 -3 2 1 48.71 5.11 1.8693 0 5 2 49.42 8.45 1.8440 3 1 0 50.07 22.91 1.8218 1 6 1 50.22 4.12 1.8166 -1 2 3 50.45 1.46 1.8089 1 4 2 50.67 1.33 1.8014 -3 1 2 51.01 1.25 1.7904 3 2 0 51.23 1.23 1.7833 -3 3 1 52.23 1.20 1.7514 -3 2 2 52.80 21.07 1.7340 0 2 3 52.81 5.62 1.7334 -1 3 3 53.07 12.44 1.7257 -2 6 1 53.21 2.24 1.7213 -2 2 3 53.57 12.30 1.7106 3 3 0 53.64 1.35 1.7087 2 6 0 54.05 1.79 1.6967 2 0 2 54.41 2.72 1.6862 0 6 2 54.55 2.79 1.6823 2 1 2 54.75 1.22 1.6765 -3 3 2 55.04 1.29 1.6684 1 5 2 55.30 1.87 1.6612 0 3 3 55.71 3.66 1.6501 -2 3 3 56.85 6.53 1.6195 0 8 0 57.03 5.85 1.6149 3 4 0 57.56 3.10 1.6014 3 1 1 58.16 10.47 1.5861 -3 4 2 58.44 1.36 1.5792 2 3 2 58.99 3.64 1.5659 3 2 1 59.03 3.02 1.5649 1 1 3 59.41 3.63 1.5556 -2 7 1 59.80 5.27 1.5465 -3 1 3 59.95 3.04 1.5431 2 7 0 59.96 2.24 1.5428 -1 7 2 60.59 2.07 1.5283 -1 5 3 60.67 3.42 1.5265 0 7 2 61.28 1.86 1.5126 3 5 0 61.72 12.56 1.5029 2 4 2 63.25 2.31 1.4703 -2 5 3 64.20 1.88 1.4508 -2 7 2 64.21 2.01 1.4505 -3 6 1 65.19 6.77 1.4311 -4 2 1 65.41 4.43 1.4268 -4 1 2 65.72 1.94 1.4209 2 7 1 65.79 3.35 1.4194 2 5 2 65.98 2.81 1.4159 -1 0 4 66.23 2.49 1.4111 1 7 2 66.42 1.13 1.4075 -1 1 4 66.77 10.37 1.4010 -1 8 2 66.97 2.68 1.3973 4 0 0 67.01 2.90 1.3965 -2 0 4 67.45 1.49 1.3885 -2 1 4 67.79 6.59 1.3825 0 6 3 68.15 3.02 1.3760 -2 6 3 68.93 2.39 1.3623 -4 3 2 69.92 1.91 1.3454 -1 3 4 70.10 1.38 1.3425 0 1 4 70.54 2.98 1.3350 -3 5 3 70.89 1.43 1.3293 2 1 3 70.93 3.38 1.3288 -2 3 4 71.14 2.17 1.3252 1 9 1 71.91 1.91 1.3130 3 7 0 73.22 2.27 1.2926 3 6 1 73.23 1.84 1.2926 -4 2 3 73.61 4.17 1.2869 -2 9 1 75.75 2.39 1.2557 -4 5 2 75.78 1.28 1.2553 4 1 1 76.11 1.84 1.2507 2 7 2 77.77 1.63 1.2281 1 0 4 78.87 1.64 1.2137 -4 6 1 79.10 3.60 1.2107 4 3 1 79.13 4.99 1.2104 1 10 1 79.19 1.34 1.2096 -3 8 2 79.36 1.42 1.2074 2 9 1 79.37 2.52 1.2073 -3 4 4 80.61 2.38 1.1918 -3 7 3 81.51 1.69 1.1809 -2 10 1 82.31 2.25 1.1715 2 8 2 84.34 4.89 1.1483 1 4 4 85.18 1.10 1.1391 3 9 0 85.63 2.44 1.1344 -4 7 2 85.65 2.70 1.1341 4 5 1 86.20 1.07 1.1282 -5 -3 1 86.44 1.25 1.1257 -4 6 3 87.21 1.42 1.1178 5 0 0 87.51 1.48 1.1148 -2 7 4 87.56 1.69 1.1142 3 2 3 88.12 1.63 1.1086 4 0 2 88.89 1.99 1.1009 -5 2 3 89.10 1.97 1.0989 -4 4 4 89.59 1.82 1.0942 3 3 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.