Scorzalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140558 Lindberg M L, Christ C L Acta Crystallographica 12 (1959) 695-697 Crystal structures of the isostructural minerals lazulite, scorzalite and barbosalite _database_code_amcsd 0009234 CELL PARAMETERS: 7.1510 7.3015 7.1670 90.000 119.087 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 0.650 Al 0.73200 0.26700 0.00400 1.000 0.650 P 0.24900 0.11100 0.74700 1.000 0.650 O 0.21900 0.00000 0.90500 1.000 0.650 O 0.29100 0.00000 0.58900 1.000 0.650 O 0.04600 0.25400 0.12900 1.000 0.650 O 0.43200 0.25100 0.36600 1.000 0.650 OH 0.74600 0.13000 0.74700 1.000 0.650 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 6 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 11.40790081 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.17 38.08 6.2491 1 0 0 18.67 38.12 4.7538 0 1 1 18.69 3.04 4.7477 1 1 0 18.83 1.12 4.7132 -1 1 1 24.85 7.79 3.5830 -1 0 2 27.45 100.00 3.2496 1 1 1 27.73 99.46 3.2166 -1 1 2 27.78 22.41 3.2109 -2 1 1 28.30 49.67 3.1540 0 2 1 28.31 19.42 3.1522 1 2 0 28.50 3.73 3.1316 0 0 2 28.57 25.82 3.1246 2 0 0 28.94 20.61 3.0856 -2 0 2 35.09 12.88 2.5572 -1 2 2 35.13 25.69 2.5543 -2 2 1 37.85 1.94 2.3769 0 2 2 37.88 4.18 2.3752 1 0 2 38.19 2.04 2.3566 -2 2 2 38.55 6.56 2.3352 -3 0 2 39.73 11.70 2.2686 0 3 1 39.74 7.03 2.2679 1 3 0 39.81 3.46 2.2641 -1 3 1 39.95 8.07 2.2567 2 1 1 40.35 10.08 2.2350 -3 1 1 40.50 8.93 2.2273 -2 1 3 40.56 1.71 2.2242 -3 1 2 43.44 6.51 2.0830 3 0 0 44.84 12.56 2.0213 1 3 1 45.03 7.97 2.0133 -1 3 2 45.06 2.67 2.0119 -2 3 1 45.17 3.77 2.0073 0 1 3 45.27 9.98 2.0031 3 1 0 45.56 3.97 1.9909 1 2 2 45.60 9.17 1.9895 2 2 1 45.83 8.84 1.9800 -3 1 3 46.09 9.39 1.9693 -2 2 3 46.14 3.22 1.9672 -3 2 2 49.96 9.34 1.8254 0 4 0 50.29 1.36 1.8144 2 0 2 50.35 6.77 1.8123 0 2 3 50.44 1.06 1.8093 3 2 0 50.98 5.84 1.7915 -2 0 4 51.10 7.25 1.7876 -4 0 2 52.21 2.25 1.7522 1 4 0 52.72 1.19 1.7363 -4 1 2 53.45 2.27 1.7144 -3 0 4 53.97 1.01 1.6990 2 3 1 54.13 5.33 1.6944 1 1 3 54.29 2.04 1.6897 -3 3 1 54.41 1.71 1.6864 -2 3 3 54.51 1.53 1.6834 -1 1 4 54.65 2.26 1.6793 -4 1 1 55.09 1.44 1.6671 -4 1 3 56.59 1.21 1.6265 -1 4 2 56.65 15.99 1.6248 2 2 2 57.29 15.78 1.6083 -2 2 4 58.22 2.59 1.5846 0 3 3 58.30 9.58 1.5826 3 3 0 58.53 24.09 1.5770 0 4 2 58.57 3.92 1.5761 2 4 0 58.77 7.96 1.5711 -3 3 3 58.77 3.75 1.5710 -2 4 2 58.99 3.15 1.5658 0 0 4 59.09 2.71 1.5633 -1 2 4 59.14 14.75 1.5623 4 0 0 59.23 4.38 1.5601 -4 2 1 59.64 3.22 1.5503 -4 2 3 59.96 8.64 1.5428 -4 0 4 64.37 1.43 1.4473 1 4 2 64.68 1.18 1.4411 3 0 2 64.83 2.45 1.4381 -3 4 2 65.71 2.43 1.4211 -1 5 1 65.95 4.65 1.4165 1 3 3 66.04 1.23 1.4147 2 1 3 66.08 3.13 1.4139 3 1 2 66.29 3.38 1.4101 -1 3 4 66.41 2.00 1.4077 -4 3 1 66.80 1.50 1.4005 -4 3 3 66.82 1.86 1.4002 -2 1 5 66.99 1.16 1.3969 -5 1 2 67.10 5.37 1.3949 -3 1 5 67.23 1.24 1.3925 -5 1 3 68.33 2.39 1.3728 3 4 0 69.51 2.80 1.3523 -1 5 2 69.54 2.08 1.3519 -2 5 1 69.86 1.06 1.3464 1 1 4 70.17 2.24 1.3412 2 2 3 70.93 2.29 1.3288 -2 2 5 71.10 1.64 1.3260 -5 2 2 71.19 1.41 1.3245 -5 1 4 73.61 2.95 1.2868 2 4 2 74.01 1.64 1.2808 4 2 1 74.26 18.81 1.2772 -4 4 2 75.12 1.99 1.2647 -4 2 5 75.19 2.30 1.2636 -5 2 4 76.18 1.06 1.2496 -3 4 4 76.61 1.37 1.2437 2 5 1 76.98 1.86 1.2387 -2 5 3 77.83 1.64 1.2272 -3 3 5 80.29 1.47 1.1957 3 5 0 80.38 1.02 1.1946 0 6 1 80.45 2.49 1.1938 1 3 4 80.57 1.22 1.1923 4 3 1 80.69 3.19 1.1908 -3 5 3 81.04 1.36 1.1865 -5 3 1 81.18 1.34 1.1848 0 2 5 81.71 2.86 1.1785 -5 3 4 86.10 4.67 1.1293 2 2 4 87.08 3.36 1.1191 1 5 3 87.59 1.19 1.1139 1 1 5 87.77 2.81 1.1120 5 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.