Montgomeryite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080094 Fanfani L, Nunzi A, Zanazzi P F, Zanzari A R American Mineralogist 61 (1976) 12-14 Additional data on the crystal structure of montgomeryite _database_code_amcsd 0000486 CELL PARAMETERS: 10.0000 24.1800 6.2600 90.000 91.730 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.06132 0.25000 1.000 0.970 Ca 0.00000 0.33082 0.25000 1.000 0.970 Al 0.25000 0.25000 0.00000 1.000 0.480 Al 0.00000 0.17177 -0.25000 1.000 0.460 P 0.50000 0.29949 -0.25000 1.000 0.460 P 0.25851 0.11538 -0.04081 1.000 0.590 Mg 0.00000 0.52867 -0.25000 0.500 1.160 O 0.61740 0.26034 0.70925 1.000 0.880 O 0.47001 0.33638 0.55580 1.000 1.260 O 0.30933 0.17528 0.01354 1.000 0.840 O 0.37484 0.08760 -0.15171 1.000 0.980 O 0.13698 0.11774 -0.20051 1.000 0.970 O 0.21850 0.08628 0.16276 1.000 1.550 OH 0.37062 0.27169 0.21882 1.000 0.600 Wa 0.16222 0.32941 0.53004 1.000 1.990 Wa 0.11263 0.02580 0.58142 1.000 1.260 Wa 0.11621 0.46807 0.61315 0.500 2.700 Wa 0.12130 0.51881 0.02617 0.500 2.540 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 22 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 8.604759140 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.31 44.18 12.0900 0 2 0 9.57 22.71 9.2373 1 1 0 14.12 5.56 6.2743 1 3 0 14.65 3.54 6.0450 0 4 0 15.95 13.67 5.5570 0 2 1 16.89 2.40 5.2490 -1 1 1 17.34 100.00 5.1147 1 1 1 17.75 1.48 4.9977 2 0 0 20.23 6.16 4.3891 1 3 1 20.40 1.12 4.3533 1 5 0 20.43 6.30 4.3475 0 4 1 22.06 1.46 4.0300 0 6 0 23.09 7.17 3.8518 2 4 0 24.76 3.00 3.5957 -1 5 1 25.07 1.25 3.5517 1 5 1 26.30 8.78 3.3881 0 6 1 26.90 6.19 3.3147 -2 4 1 27.01 6.76 3.3006 3 1 0 27.32 7.65 3.2648 1 7 0 28.45 20.82 3.1371 2 6 0 28.53 1.02 3.1286 0 0 2 29.00 7.60 3.0791 3 3 0 29.49 1.55 3.0288 0 2 2 29.90 6.34 2.9887 -1 1 2 30.23 34.32 2.9561 -3 1 1 30.76 41.12 2.9063 -1 7 1 31.02 19.97 2.8829 1 7 1 31.72 6.58 2.8212 -1 3 2 32.04 4.86 2.7938 -3 3 1 32.64 2.27 2.7437 3 5 0 32.77 1.20 2.7327 3 3 1 32.91 1.06 2.7216 0 8 1 33.33 7.14 2.6886 -2 0 2 34.16 15.12 2.6245 -2 2 2 34.27 40.85 2.6165 2 0 2 34.68 17.82 2.5863 2 8 0 35.56 1.84 2.5249 1 5 2 36.35 6.69 2.4713 0 6 2 36.58 3.14 2.4566 -2 4 2 36.73 2.37 2.4471 4 2 0 37.42 2.71 2.4035 -2 8 1 37.63 6.24 2.3901 1 9 1 37.85 2.22 2.3771 2 8 1 39.00 8.52 2.3093 4 4 0 39.13 2.42 2.3022 -4 2 1 39.71 2.41 2.2701 -1 7 2 39.97 6.03 2.2557 -3 7 1 39.97 1.25 2.2554 0 10 1 40.11 5.84 2.2478 1 7 2 40.31 1.83 2.2375 3 1 2 40.53 3.83 2.2258 -3 3 2 40.58 3.15 2.2232 3 7 1 41.29 3.30 2.1864 -4 4 1 41.49 1.94 2.1766 2 10 0 41.54 3.12 2.1738 0 8 2 41.73 6.47 2.1646 3 3 2 42.08 4.03 2.1471 4 4 1 42.09 3.07 2.1469 1 11 0 43.26 8.08 2.0914 3 9 0 43.32 1.67 2.0887 -3 5 2 44.24 1.73 2.0475 2 10 1 44.53 1.96 2.0347 -1 11 1 44.72 2.24 2.0266 1 11 1 44.81 1.02 2.0224 1 1 3 44.99 2.69 2.0150 0 12 0 45.23 1.07 2.0049 -1 9 2 45.47 3.67 1.9950 -3 9 1 45.87 1.21 1.9783 2 8 2 46.02 1.11 1.9723 3 9 1 46.03 6.17 1.9717 0 4 3 46.12 1.23 1.9681 1 3 3 46.43 1.75 1.9558 -4 2 2 47.19 3.20 1.9259 4 8 0 47.25 4.81 1.9236 -3 7 2 47.32 1.52 1.9211 -2 2 3 47.40 1.58 1.9180 0 12 1 47.86 2.62 1.9005 4 2 2 48.13 1.33 1.8907 -1 5 3 48.36 4.17 1.8821 5 1 1 48.65 3.07 1.8714 1 5 3 49.17 2.44 1.8528 -4 8 1 49.19 1.59 1.8522 -2 4 3 49.60 2.07 1.8381 5 3 1 49.69 2.18 1.8348 3 11 0 49.87 5.25 1.8288 4 8 1 51.10 1.24 1.7875 -3 1 3 51.17 1.14 1.7851 2 12 1 51.38 6.39 1.7785 -4 6 2 51.68 1.83 1.7686 -3 11 1 51.78 1.92 1.7656 -1 7 3 52.20 1.55 1.7523 -2 6 3 52.28 2.71 1.7498 1 7 3 52.60 3.90 1.7398 3 1 3 52.71 6.32 1.7365 4 6 2 52.92 1.68 1.7302 5 7 0 53.02 4.54 1.7271 0 14 0 53.19 1.28 1.7219 2 6 3 53.37 2.35 1.7167 0 8 3 54.67 2.08 1.6790 -5 7 1 55.17 1.06 1.6649 0 14 1 55.44 9.56 1.6574 -4 8 2 56.71 6.33 1.6233 4 8 2 57.17 1.37 1.6113 2 8 3 58.27 2.54 1.5834 -2 14 1 58.44 1.21 1.5793 0 10 3 58.58 2.52 1.5758 2 14 1 58.97 2.64 1.5664 3 13 1 59.05 4.15 1.5643 0 0 4 59.35 1.62 1.5571 3 7 3 59.59 2.63 1.5514 0 2 4 59.87 1.82 1.5448 6 4 1 59.90 1.35 1.5441 -1 15 1 60.05 1.45 1.5406 1 15 1 60.10 3.21 1.5396 6 6 0 61.31 1.17 1.5120 0 14 2 61.96 1.06 1.4976 5 7 2 62.27 1.53 1.4910 -3 9 3 62.35 3.11 1.4892 -6 0 2 63.61 2.13 1.4628 -5 1 3 63.79 4.88 1.4590 6 8 0 64.66 2.32 1.4414 2 14 2 65.16 2.46 1.4316 -4 8 3 65.23 1.58 1.4302 -3 1 4 65.96 1.26 1.4162 -1 7 4 66.26 1.09 1.4106 -2 6 4 66.88 1.11 1.3990 -7 1 1 67.90 1.04 1.3804 4 14 1 69.97 1.02 1.3446 3 5 4 70.83 1.46 1.3303 0 14 3 70.89 2.23 1.3293 2 8 4 71.28 1.74 1.3230 -3 15 2 71.63 1.94 1.3174 -2 16 2 71.88 1.48 1.3134 -6 2 3 72.11 1.94 1.3098 3 15 2 72.21 1.49 1.3083 4 0 4 73.35 1.67 1.2907 -3 13 3 73.65 1.25 1.2861 -1 17 2 73.80 2.39 1.2840 7 7 1 75.67 1.17 1.2568 5 9 3 76.20 3.28 1.2494 8 0 0 76.78 1.31 1.2414 3 9 4 77.21 1.02 1.2355 1 1 5 79.81 1.38 1.2017 -2 18 2 80.47 1.50 1.1936 -2 16 3 81.27 1.50 1.1837 -4 14 3 82.87 1.10 1.1650 4 14 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.