Montgomeryite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140664 Moore P B, Araki T American Mineralogist 59 (1974) 843-850 Montgomeryite, Ca4Mg(H2O)12[Al4(OH)4(PO4)6]:. Its crystal structure and relation to Vauxite, Fe2(H2O)4[Al4(OH)4(H2O)4(PO4)4].4H2O _database_code_amcsd 0000410 CELL PARAMETERS: 10.0140 24.1820 6.2250 90.000 91.300 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.06115 0.25000 1.000 1.350 Ca 0.00000 0.33098 0.25000 1.000 1.030 Mg 0.00000 0.47080 0.25000 0.500 0.750 Al 0.25000 0.25000 0.00000 1.000 0.790 Al 0.00000 0.17151 -0.25000 1.000 0.840 P 0.50000 0.29944 -0.25000 1.000 0.740 P 0.25820 0.11548 -0.04050 1.000 0.870 O 0.61720 0.26040 0.70720 1.000 1.130 O 0.46930 0.33660 0.55480 1.000 1.120 O 0.30960 0.17490 0.01200 1.000 1.060 O 0.37540 0.08720 -0.14970 1.000 1.240 O 0.13620 0.11780 -0.20090 1.000 1.240 O 0.21840 0.08560 0.16200 1.000 1.690 OH 0.37120 0.27150 0.21890 1.000 0.880 Wa 0.16140 0.33010 0.52920 1.000 2.110 Wa 0.11220 0.02610 0.58260 1.000 1.590 Wa 0.11880 0.47310 0.57230 1.000 3.690 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: 8.564166232 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.31 43.44 12.0910 0 2 0 9.56 23.08 9.2500 1 1 0 14.11 5.40 6.2785 1 3 0 14.65 3.94 6.0455 0 4 0 16.02 14.12 5.5334 0 2 1 17.00 2.38 5.2144 -1 1 1 17.34 100.00 5.1141 1 1 1 17.72 1.70 5.0057 2 0 0 20.23 5.68 4.3889 1 3 1 20.39 1.23 4.3549 1 5 0 20.48 6.39 4.3363 0 4 1 22.05 1.35 4.0303 0 6 0 23.07 7.14 3.8556 2 4 0 24.84 3.13 3.5847 -1 5 1 25.07 1.17 3.5516 1 5 1 26.35 8.83 3.3829 0 6 1 26.97 6.70 3.3058 3 1 0 26.99 5.42 3.3035 -2 4 1 27.31 7.40 3.2656 1 7 0 28.43 20.91 3.1393 2 6 0 28.96 7.74 3.0833 3 3 0 29.64 1.58 3.0135 0 2 2 30.11 7.10 2.9682 -1 1 2 30.33 34.20 2.9471 -3 1 1 30.83 41.89 2.9005 -1 7 1 31.02 20.08 2.8829 1 7 1 31.92 5.72 2.8040 -1 3 2 32.13 5.12 2.7862 -3 3 1 32.36 1.07 2.7667 0 4 2 32.60 2.17 2.7467 3 5 0 32.68 1.28 2.7401 3 3 1 32.94 1.07 2.7190 0 8 1 33.56 6.29 2.6700 -2 0 2 34.28 42.03 2.6162 2 0 2 34.40 15.70 2.6072 -2 2 2 34.56 1.11 2.5951 1 9 0 34.67 17.49 2.5876 2 8 0 35.63 1.48 2.5201 1 5 2 36.48 6.08 2.4630 0 6 2 36.67 2.17 2.4509 4 2 0 36.80 3.63 2.4424 -2 4 2 37.48 2.99 2.3993 -2 8 1 37.63 6.62 2.3902 1 9 1 37.81 2.03 2.3794 2 8 1 38.95 8.11 2.3125 4 4 0 39.20 2.40 2.2979 -4 2 1 39.87 2.24 2.2611 -1 7 2 40.00 1.12 2.2540 0 10 1 40.04 6.36 2.2518 -3 7 1 40.18 6.40 2.2445 1 7 2 40.25 2.19 2.2408 3 1 2 40.50 2.87 2.2272 3 7 1 40.76 4.01 2.2135 -3 3 2 41.37 3.30 2.1827 -4 4 1 41.47 1.89 2.1774 2 10 0 41.66 2.67 2.1682 0 8 2 41.67 6.21 2.1676 3 3 2 41.96 3.98 2.1530 4 4 1 42.08 2.86 2.1472 1 11 0 43.23 8.17 2.0928 3 9 0 43.54 1.43 2.0786 -3 5 2 44.20 1.86 2.0490 2 10 1 44.57 1.95 2.0328 -1 11 1 44.71 2.36 2.0268 1 11 1 44.98 1.03 2.0152 1 1 3 44.98 2.49 2.0152 0 12 0 45.53 3.92 1.9923 -3 9 1 45.87 1.02 1.9782 2 8 2 45.95 1.07 1.9752 3 9 1 46.27 5.31 1.9622 0 4 3 46.29 1.38 1.9614 1 3 3 46.66 1.66 1.9465 -4 2 2 47.14 2.92 1.9278 4 8 0 47.42 1.43 1.9172 0 12 1 47.46 4.37 1.9157 -3 7 2 47.67 1.41 1.9078 -2 2 3 47.74 2.59 1.9049 4 2 2 48.20 4.19 1.8878 5 1 1 48.42 1.33 1.8801 -1 5 3 48.81 3.43 1.8657 1 5 3 49.24 2.39 1.8506 -4 8 1 49.44 2.07 1.8434 5 3 1 49.53 1.73 1.8403 -2 4 3 49.66 1.92 1.8358 3 11 0 49.76 5.29 1.8324 4 8 1 51.14 1.05 1.7862 2 12 1 51.48 1.23 1.7752 -3 1 3 51.59 5.92 1.7715 -4 6 2 51.74 1.82 1.7668 -3 11 1 52.05 2.06 1.7569 -1 7 3 52.43 3.16 1.7452 1 7 3 52.53 1.59 1.7422 -2 6 3 52.60 5.96 1.7400 4 6 2 52.61 4.00 1.7396 3 1 3 52.85 1.72 1.7323 5 7 0 53.02 4.52 1.7273 0 14 0 53.27 1.08 1.7195 2 6 3 53.58 2.75 1.7104 0 8 3 54.72 2.07 1.6774 -5 7 1 55.64 9.65 1.6518 -4 8 2 56.60 6.42 1.6261 4 8 2 57.24 1.54 1.6094 2 8 3 58.32 2.47 1.5822 -2 14 1 58.55 2.45 1.5765 2 14 1 58.90 2.37 1.5679 3 13 1 59.36 1.56 1.5570 3 7 3 59.41 3.74 1.5558 0 0 4 59.69 1.84 1.5491 6 4 1 59.94 1.19 1.5433 -1 15 1 59.94 2.68 1.5431 0 2 4 60.01 3.21 1.5417 6 6 0 60.05 1.41 1.5407 1 15 1 61.39 1.29 1.5102 0 14 2 62.07 1.10 1.4954 -2 0 4 62.57 3.02 1.4846 -6 0 2 62.60 1.65 1.4839 -3 9 3 63.32 1.01 1.4687 0 16 1 63.71 4.64 1.4608 6 8 0 64.01 1.99 1.4546 -5 1 3 64.66 2.22 1.4415 2 14 2 65.52 2.04 1.4246 -4 8 3 65.76 1.10 1.4201 -3 1 4 66.36 1.09 1.4086 -1 7 4 66.72 1.10 1.4020 -2 6 4 66.91 1.09 1.3985 -7 1 1 67.81 1.09 1.3821 4 14 1 71.01 1.57 1.3274 0 14 3 71.06 2.09 1.3265 2 8 4 71.44 1.83 1.3205 -3 15 2 71.77 1.78 1.3153 -2 16 2 72.06 2.02 1.3106 3 15 2 72.22 1.47 1.3081 4 0 4 72.28 1.43 1.3071 -6 2 3 73.59 2.31 1.2871 7 7 1 73.66 1.48 1.2861 -3 13 3 73.76 1.02 1.2846 -1 17 2 75.54 1.15 1.2586 5 9 3 76.05 3.04 1.2514 8 0 0 76.87 1.30 1.2402 3 9 4 79.94 1.36 1.2001 -2 18 2 80.72 1.25 1.1904 -2 16 3 81.60 1.32 1.1798 -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.