Graeserite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110054 Berlepsch P, Armbruster T Schweizerische Mineralogische und Petrographische Mitteilungen 78 (1998) 1-9 The crystal structure of Pb2+-bearing graeserite, Pb0.14(Fe,Ti)7AsO12+x(OH)2-x, a mineral of the derbylite group Locality: Gorb, Binn valley, Western Alps, Switzerland _database_code_amcsd 0015412 CELL PARAMETERS: 5.0143 14.2600 7.1716 90.000 105.254 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Pb -0.45600 0.50000 0.93670 0.070 2.500 Fe 0.00000 0.50000 0.50000 0.571 0.660 Ti 0.00000 0.50000 0.50000 0.429 0.660 Fe 0.50000 0.62037 0.50000 0.571 0.650 Ti 0.50000 0.62037 0.50000 0.429 0.650 Fe -0.37560 0.81093 0.81360 0.571 0.610 Ti -0.37560 0.81093 0.81360 0.429 0.610 As -0.25150 0.50000 0.91690 0.500 0.960 O -0.27020 0.90160 0.66260 1.000 1.080 O -0.26080 0.70460 0.67980 1.000 0.940 O 0.50000 0.71390 0.00000 1.000 0.900 O 0.50000 0.90410 0.00000 1.000 1.170 O -0.27900 0.50000 0.65000 0.500 1.020 OH -0.27900 0.50000 0.65000 0.500 1.020 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 13 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 25.03489010 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.41 4.35 7.1300 0 2 0 17.86 7.71 4.9654 0 2 1 19.38 2.58 4.5812 1 1 0 24.98 1.47 3.5650 0 4 0 25.75 2.11 3.4595 0 0 2 25.86 6.49 3.4450 1 1 1 26.29 1.23 3.3905 1 3 0 27.07 1.45 3.2941 -1 3 1 28.16 23.08 3.1691 0 4 1 28.68 51.90 3.1125 0 2 2 31.45 88.60 2.8444 1 3 1 33.42 100.00 2.6812 -1 3 2 35.96 24.06 2.4971 -2 0 1 36.23 6.46 2.4796 1 1 2 36.58 16.38 2.4568 1 5 0 37.16 7.74 2.4194 -1 5 1 37.85 10.59 2.3767 0 6 0 39.06 4.52 2.3063 0 0 3 39.11 2.83 2.3033 -1 1 3 39.44 3.55 2.2846 -2 0 2 40.12 3.14 2.2478 0 6 1 40.57 13.19 2.2234 1 5 1 41.14 1.32 2.1944 0 2 3 41.51 3.79 2.1756 -2 2 2 42.17 10.16 2.1428 -1 5 2 42.72 3.51 2.1164 2 0 1 43.18 1.03 2.0951 -1 3 3 44.66 18.23 2.0289 2 2 1 45.31 2.78 2.0016 2 4 0 46.73 2.95 1.9440 -2 0 3 47.25 2.22 1.9235 -2 4 2 48.21 2.69 1.8876 1 5 2 48.41 2.92 1.8804 1 1 3 48.49 1.48 1.8775 1 7 0 48.54 3.19 1.8756 -2 2 3 50.53 8.64 1.8062 -1 5 3 51.48 13.36 1.7751 2 0 2 51.62 1.93 1.7706 -1 1 4 51.74 2.11 1.7669 1 7 1 52.93 1.04 1.7297 0 0 4 53.05 3.53 1.7261 0 8 1 53.07 4.23 1.7256 -1 7 2 53.17 1.51 1.7225 2 2 2 53.21 9.85 1.7216 -2 6 1 55.52 5.85 1.6551 0 6 3 55.82 2.80 1.6470 -2 6 2 56.70 13.92 1.6235 -2 0 4 58.23 15.05 1.5845 0 8 2 58.43 24.34 1.5795 1 5 3 60.31 2.16 1.5348 -1 7 3 60.64 6.28 1.5271 3 3 0 61.28 15.25 1.5127 -1 5 4 61.59 1.19 1.5057 1 9 0 61.88 1.47 1.4995 1 1 4 62.53 3.24 1.4854 2 0 3 64.22 10.26 1.4504 -3 3 3 64.66 21.28 1.4415 -3 5 1 64.88 3.60 1.4373 1 3 4 65.41 2.48 1.4267 -1 1 5 65.45 9.18 1.4260 0 10 0 65.83 2.42 1.4186 3 3 1 66.54 4.65 1.4054 -2 8 2 68.33 3.57 1.3728 -1 3 5 68.87 9.50 1.3634 2 8 1 69.15 4.08 1.3584 0 2 5 70.18 1.04 1.3410 1 9 2 70.21 1.53 1.3406 -2 6 4 70.67 2.58 1.3330 1 5 4 71.86 2.83 1.3138 -2 8 3 76.00 2.63 1.2522 1 11 0 76.26 1.86 1.2486 -4 0 2 76.90 2.80 1.2398 2 2 4 77.01 1.99 1.2383 -2 10 1 79.32 2.13 1.2079 3 5 2 79.49 1.70 1.2058 1 3 5 80.52 2.00 1.1929 -4 2 3 80.56 2.61 1.1924 4 2 0 83.91 2.00 1.1532 0 0 6 84.04 1.38 1.1517 -2 2 6 86.77 1.22 1.1223 -3 5 5 87.81 1.73 1.1117 2 10 2 89.70 4.33 1.0931 0 8 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.