Serendibite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120069 Van Derveer D G, Swihart G H, Sen Gupta P K, Grew E S American Mineralogist 78 (1993) 195-203 Cation occupancies in serendibite: A crystal structure study Sample from Johnsburg, New York Displacement parameters obtained from ICSD _database_code_amcsd 0001546 CELL PARAMETERS: 10.0130 10.4001 8.6431 106.415 96.024 124.361 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) B 0.46510 0.23570 0.33040 0.652 0.581 Si 0.46510 0.23570 0.33040 0.348 0.581 Si 0.98393 0.22828 0.34086 1.000 0.535 Al 0.78569 0.34446 0.23325 1.000 0.444 B 0.26880 0.32900 0.21970 0.980 0.564 Si 0.26880 0.32900 0.21970 0.020 0.564 Si 0.64333 0.94317 0.44362 1.000 0.632 Si 0.35610 0.55441 0.05422 1.000 0.474 Al 0.00000 0.00000 0.50000 1.000 0.437 Al 0.00000 0.50000 0.00000 1.000 0.446 Al 0.31197 0.85596 0.17246 1.000 0.521 Al 0.77752 0.82192 0.14551 1.000 0.626 Mg 0.09481 0.94392 0.06251 1.000 0.342 Mg 0.59383 0.93901 0.05623 1.000 0.438 Al 0.99816 0.74020 0.25928 1.000 0.464 Ca 0.21564 0.62437 0.39800 0.775 0.691 Na 0.21564 0.62437 0.39800 0.225 0.691 Ca 0.64732 0.60051 0.38263 0.823 0.764 Na 0.64732 0.60051 0.38263 0.177 0.764 O 0.35310 0.06470 0.17360 1.000 0.814 O 0.84480 0.04960 0.16820 1.000 0.702 O 0.54090 0.95300 0.28900 1.000 1.089 O 0.01430 0.93360 0.27750 1.000 0.620 O 0.24090 0.86840 0.38180 1.000 0.792 O 0.76230 0.88190 0.38300 1.000 0.725 O 0.48990 0.20960 0.49480 1.000 0.949 O 0.95730 0.78810 0.48250 1.000 0.662 O 0.90040 0.32590 0.38020 1.000 0.841 O 0.38390 0.32540 0.34500 1.000 0.834 O 0.65160 0.16330 0.04620 1.000 0.805 O 0.16100 0.17600 0.06180 1.000 0.733 O 0.53620 0.71010 0.04880 1.000 0.852 O 0.06860 0.72600 0.06460 1.000 0.654 O 0.24070 0.61560 0.11680 1.000 0.699 O 0.75330 0.61290 0.13500 1.000 0.803 O 0.38930 0.48670 0.19310 1.000 0.683 O 0.95200 0.52590 0.21580 1.000 0.799 O 0.16550 0.35860 0.31250 1.000 0.878 O 0.65580 0.36800 0.33330 1.000 1.122 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 2.217096294 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.32 1.95 7.8148 0 0 1 11.34 3.28 7.8056 0 1 0 11.36 11.70 7.7912 1 0 0 12.24 21.02 7.2291 0 -1 1 13.10 2.51 6.7607 -1 0 1 14.31 5.87 6.1900 1 -1 1 15.72 1.79 5.6377 -1 1 1 18.85 2.81 4.7078 -1 -1 1 19.13 10.86 4.6404 0 1 1 20.52 1.13 4.3288 1 1 0 20.76 3.80 4.2794 0 -1 2 21.83 13.55 4.0713 -2 0 1 21.89 12.56 4.0610 2 -2 1 22.85 6.37 3.8922 2 -1 1 24.21 3.67 3.6762 1 -2 2 24.63 28.53 3.6145 0 -2 2 25.71 2.68 3.4655 -1 1 2 26.37 6.96 3.3804 -2 0 2 26.45 3.65 3.3693 2 -3 1 26.79 47.20 3.3283 -2 1 2 26.85 36.45 3.3199 -2 3 0 26.90 4.07 3.3143 -3 2 0 27.40 1.44 3.2554 1 1 1 28.27 14.33 3.1567 -3 1 1 28.39 2.04 3.1437 -1 -2 1 28.68 1.98 3.1123 -3 1 0 28.78 14.98 3.1022 1 0 2 28.80 8.67 3.1001 -2 -1 1 28.85 12.82 3.0950 2 -2 2 29.52 35.50 3.0259 0 1 2 29.54 37.42 3.0243 0 2 1 29.91 6.56 2.9876 -1 -2 2 30.04 7.76 2.9746 3 -2 1 30.98 22.94 2.8869 3 -3 1 31.35 71.82 2.8534 0 -1 3 31.38 23.85 2.8503 1 2 0 31.39 78.45 2.8498 0 -3 1 31.41 31.25 2.8482 2 1 0 31.43 32.67 2.8465 2 -1 2 31.74 27.51 2.8188 -2 2 2 31.78 35.17 2.8158 -2 3 1 32.42 4.05 2.7618 0 -2 3 32.44 7.12 2.7597 0 -3 2 32.50 1.34 2.7552 -3 0 1 33.04 13.40 2.7108 -3 3 1 33.39 47.05 2.6835 3 -1 1 33.45 23.01 2.6790 -1 2 2 33.47 2.64 2.6771 1 -2 3 34.18 24.36 2.6232 -3 2 2 34.43 6.73 2.6049 0 0 3 34.44 79.35 2.6043 -2 0 3 34.47 5.28 2.6019 0 3 0 34.50 18.29 2.5999 -3 0 2 34.54 32.27 2.5971 3 0 0 34.55 82.52 2.5962 2 -4 1 34.64 16.69 2.5897 -1 3 1 34.95 13.48 2.5672 1 -1 3 35.41 2.78 2.5348 -1 -2 3 35.94 3.86 2.4988 1 -3 3 36.37 10.45 2.4704 -2 1 3 36.37 63.39 2.4704 -2 -1 3 36.46 14.19 2.4644 -2 4 0 36.48 64.80 2.4632 2 -4 2 36.51 10.61 2.4610 -3 4 0 36.54 84.94 2.4589 -4 2 0 36.81 12.61 2.4416 3 -2 2 36.82 15.77 2.4410 -1 1 3 37.32 14.44 2.4097 0 -3 3 37.65 18.97 2.3889 2 1 1 37.66 15.72 2.3886 2 0 2 38.07 5.75 2.3637 -4 3 1 38.23 12.77 2.3539 -2 -2 2 38.25 22.09 2.3531 -2 -2 1 38.28 22.11 2.3511 2 -2 3 38.30 12.39 2.3502 2 -3 3 38.97 1.59 2.3112 3 -4 2 39.28 2.39 2.2937 -1 -3 1 39.58 5.49 2.2772 -3 1 3 39.90 2.02 2.2592 -3 -1 1 40.04 6.73 2.2521 -1 4 0 40.13 8.34 2.2469 -4 1 0 40.16 5.44 2.2454 4 -2 1 40.18 1.96 2.2445 -3 -1 2 40.18 1.41 2.2445 -4 4 0 40.66 1.58 2.2188 -4 1 2 40.67 2.62 2.2185 -3 4 1 40.77 3.26 2.2132 4 -4 1 40.83 1.17 2.2100 0 1 3 41.69 4.28 2.1663 -2 2 3 41.69 5.49 2.1662 -2 -2 3 41.73 2.43 2.1644 2 2 0 41.74 2.00 2.1638 2 -1 3 41.75 3.82 2.1636 1 -4 3 41.76 4.89 2.1632 -2 4 1 41.79 4.87 2.1616 2 -4 3 42.24 1.02 2.1397 0 -2 4 42.28 2.05 2.1374 0 -4 2 42.78 10.38 2.1139 0 -1 4 42.84 8.12 2.1111 0 -4 1 43.01 2.45 2.1030 3 1 0 43.64 4.71 2.0743 3 -5 1 43.85 7.25 2.0647 -1 0 4 44.00 2.71 2.0581 -4 0 1 44.07 2.21 2.0546 4 -3 2 44.39 78.81 2.0407 -2 0 4 44.51 9.62 2.0356 -4 0 2 44.52 78.98 2.0350 2 -5 1 44.63 10.99 2.0305 4 -4 2 44.83 91.37 2.0216 4 -1 1 44.95 3.33 2.0167 0 -3 4 44.97 3.03 2.0156 0 -4 3 45.81 5.20 1.9809 -5 3 1 45.84 2.56 1.9794 3 -2 3 45.94 1.16 1.9753 4 -5 1 46.48 2.78 1.9537 0 0 4 46.54 2.02 1.9514 0 4 0 46.63 1.76 1.9478 4 0 0 46.67 1.08 1.9461 4 -2 2 46.75 2.65 1.9431 -5 4 0 46.78 1.50 1.9421 1 2 2 47.25 22.85 1.9238 -2 1 4 47.36 24.09 1.9195 -2 5 0 47.48 4.02 1.9150 -5 2 0 47.60 2.14 1.9104 -3 4 2 47.80 3.39 1.9028 -2 -3 2 47.84 2.60 1.9012 2 -3 4 48.01 2.41 1.8950 -2 -2 4 48.02 3.25 1.8945 -3 0 4 48.07 1.31 1.8929 2 0 3 48.07 1.93 1.8929 2 2 1 48.09 3.75 1.8921 -4 0 3 48.11 5.15 1.8912 3 0 2 48.13 2.02 1.8904 2 -5 3 48.24 6.52 1.8863 4 -5 2 48.28 1.33 1.8849 5 -4 1 48.32 2.05 1.8836 -3 -2 2 48.47 2.77 1.8782 1 -5 1 48.62 1.61 1.8728 -1 1 4 48.65 18.25 1.8717 -4 4 2 49.06 3.03 1.8571 -2 -3 1 49.06 4.00 1.8567 -5 3 2 49.07 3.33 1.8565 2 -2 4 49.50 9.06 1.8414 0 2 3 49.52 9.34 1.8408 0 3 2 49.52 2.60 1.8406 -2 -3 3 49.59 3.56 1.8381 2 -4 4 50.23 1.73 1.8163 -3 5 1 50.32 9.33 1.8133 -4 3 3 50.40 8.39 1.8105 -4 5 1 50.50 1.18 1.8073 0 -4 4 50.69 1.08 1.8008 3 -1 3 50.75 1.06 1.7991 -5 1 2 50.85 1.88 1.7956 -5 5 0 51.04 1.41 1.7893 -4 -1 2 51.11 3.13 1.7870 5 -5 1 51.16 1.06 1.7855 4 -4 3 52.04 2.87 1.7573 4 0 1 52.06 2.57 1.7568 4 -1 2 52.09 1.72 1.7558 -1 5 0 52.64 3.32 1.7386 5 -4 2 53.13 2.18 1.7239 2 -1 4 53.13 1.96 1.7239 2 3 0 53.14 4.93 1.7234 -4 -1 3 53.15 5.51 1.7231 3 2 0 53.25 6.49 1.7201 3 -6 2 53.30 1.42 1.7188 0 -2 5 53.30 3.45 1.7187 4 -5 3 53.39 2.48 1.7160 -1 -1 5 53.42 1.93 1.7151 -5 5 1 53.45 5.99 1.7142 3 -4 4 53.55 2.46 1.7113 3 -3 4 54.01 7.50 1.6978 -2 -3 4 54.11 7.30 1.6949 2 -5 4 54.26 1.02 1.6905 -1 4 2 54.27 1.95 1.6902 -4 0 4 54.47 2.22 1.6846 4 -6 2 54.66 1.43 1.6791 -2 -1 5 54.90 8.64 1.6725 0 -1 5 54.94 5.17 1.6712 -5 3 3 54.97 7.53 1.6703 0 -5 1 55.19 2.55 1.6644 1 4 0 55.19 3.25 1.6642 -4 2 4 55.26 1.97 1.6623 4 1 0 55.28 3.43 1.6617 1 -3 5 55.35 1.84 1.6599 -4 6 0 55.41 2.09 1.6583 -6 3 1 55.45 2.11 1.6572 -6 4 0 55.74 9.92 1.6492 -5 0 2 55.81 1.73 1.6474 -1 2 4 56.21 1.45 1.6366 -5 0 1 56.38 4.77 1.6320 3 -2 4 56.47 2.11 1.6295 -2 -2 5 56.54 2.79 1.6278 2 1 3 56.54 2.90 1.6277 2 2 2 56.55 1.74 1.6273 5 -6 1 56.59 1.29 1.6264 -4 4 3 56.62 1.82 1.6255 2 -6 3 56.63 1.71 1.6253 -4 5 2 57.36 1.03 1.6063 -3 5 2 57.39 5.22 1.6056 -6 3 2 57.42 1.96 1.6048 -5 6 0 57.48 3.27 1.6034 -6 5 0 57.70 1.35 1.5977 6 -4 1 57.82 2.02 1.5946 5 -2 2 57.86 1.30 1.5936 -4 -1 4 57.91 1.66 1.5924 3 0 3 57.93 3.96 1.5918 -5 0 3 58.06 1.54 1.5887 4 -6 3 58.21 1.78 1.5850 -1 5 1 58.21 1.46 1.5850 -3 -3 2 58.28 23.63 1.5833 0 -4 5 58.30 21.89 1.5826 0 -5 4 58.48 1.91 1.5783 -6 2 2 58.58 8.89 1.5759 -3 -1 5 58.60 1.77 1.5754 6 -5 1 58.74 1.30 1.5718 -2 -4 2 58.76 1.34 1.5713 2 -3 5 58.85 6.36 1.5693 -3 -3 3 58.94 3.86 1.5671 -6 4 2 58.98 4.95 1.5660 -6 5 1 59.01 4.92 1.5654 1 -6 2 59.03 1.68 1.5649 1 -1 5 59.10 16.30 1.5631 -2 1 5 59.24 16.51 1.5598 -2 6 0 59.31 8.33 1.5582 5 0 0 59.39 2.20 1.5562 5 -4 3 59.39 2.54 1.5561 -6 2 0 59.43 3.86 1.5554 6 -3 1 59.61 1.46 1.5511 2 0 4 59.70 22.30 1.5489 4 0 2 59.74 3.81 1.5480 5 -5 3 59.79 14.66 1.5468 0 3 3 59.87 1.98 1.5449 1 -6 3 60.17 2.56 1.5379 -3 -3 1 60.49 1.17 1.5305 -4 -2 3 60.64 1.47 1.5272 4 -5 4 60.90 2.74 1.5212 2 -2 5 60.90 2.90 1.5212 -2 -4 1 61.14 2.05 1.5159 -1 1 5 61.24 1.64 1.5136 3 -6 4 61.42 1.57 1.5095 -1 -5 3 61.62 6.99 1.5051 5 -3 3 61.68 2.22 1.5037 3 -1 4 61.88 15.31 1.4994 -6 2 3 61.90 1.12 1.4989 -3 -2 5 62.05 17.62 1.4958 6 -6 1 62.11 2.13 1.4944 -6 1 2 62.25 2.91 1.4914 6 -5 2 62.34 1.58 1.4894 -6 1 1 62.44 1.40 1.4873 6 -4 2 62.63 2.47 1.4833 5 -6 3 62.98 1.14 1.4759 4 -7 1 62.98 1.83 1.4758 -5 -1 2 63.84 2.08 1.4581 -4 -2 4 64.02 1.29 1.4544 4 -6 4 64.38 43.08 1.4472 -6 1 3 64.44 31.98 1.4458 0 -5 5 64.46 1.80 1.4456 -5 -1 1 64.56 43.20 1.4434 6 -6 2 64.59 2.58 1.4429 3 3 0 64.70 4.96 1.4406 3 -7 3 64.79 3.79 1.4390 -1 -2 6 64.84 3.58 1.4380 -4 -1 5 64.87 2.64 1.4374 3 -5 5 64.93 48.13 1.4362 -4 5 3 65.00 4.86 1.4347 -2 2 5 65.07 2.95 1.4334 4 -7 3 65.12 3.76 1.4325 -2 6 1 65.43 7.28 1.4265 0 -3 6 65.48 49.48 1.4255 2 -1 5 65.49 50.52 1.4252 2 4 0 65.51 6.42 1.4249 0 -6 3 65.80 5.54 1.4194 -7 4 0 66.32 6.52 1.4094 -4 4 4 66.33 1.30 1.4092 -1 -3 6 66.40 6.23 1.4079 -4 6 2 67.04 4.22 1.3960 3 1 3 67.57 1.40 1.3863 -3 -3 5 67.87 1.34 1.3809 0 -4 6 67.93 1.35 1.3799 0 -6 4 68.19 1.69 1.3752 1 3 3 68.80 1.11 1.3645 -6 7 0 69.01 2.05 1.3609 -6 1 4 69.12 2.38 1.3590 -3 -4 3 69.24 1.02 1.3569 6 -7 2 69.28 3.01 1.3563 -6 0 1 69.39 3.01 1.3544 6 -4 3 70.33 1.44 1.3385 2 -4 6 70.42 1.08 1.3370 -7 6 1 70.81 2.61 1.3307 -7 3 3 70.91 1.21 1.3291 2 -3 6 70.91 1.08 1.3291 -2 -5 2 71.08 1.81 1.3262 -3 -4 4 71.18 1.07 1.3246 5 -3 4 71.25 1.55 1.3235 1 -7 3 71.69 1.07 1.3164 7 -3 1 71.71 1.13 1.3162 -7 4 3 71.88 7.03 1.3134 -4 -3 4 72.06 9.89 1.3107 4 -6 5 72.26 9.15 1.3075 2 0 5 72.28 7.40 1.3071 2 4 1 72.32 1.24 1.3065 1 1 5 72.58 1.43 1.3024 4 -3 5 72.75 2.80 1.2999 -6 0 4 72.84 1.43 1.2985 6 0 0 72.91 1.24 1.2974 6 -3 3 72.99 2.04 1.2962 -2 3 5 73.00 2.13 1.2961 6 -7 3 73.08 1.62 1.2948 -2 6 2 73.72 2.81 1.2851 7 -7 1 73.77 5.32 1.2844 -4 -1 6 74.30 5.88 1.2765 -7 6 2 74.93 1.88 1.2674 -7 5 3 75.02 5.46 1.2661 -4 5 4 75.06 4.53 1.2655 -4 6 3 75.08 1.43 1.2653 2 -7 5 75.09 1.95 1.2651 1 5 1 75.37 1.26 1.2611 3 -5 6 75.71 2.95 1.2562 -1 4 4 76.03 1.08 1.2517 -7 1 3 76.11 2.29 1.2506 -2 -5 5 76.20 1.65 1.2494 2 -6 6 76.31 4.82 1.2478 -4 -3 5 76.41 2.50 1.2465 -1 5 3 76.45 1.09 1.2459 6 -6 4 76.53 3.55 1.2449 4 -7 5 76.87 1.45 1.2402 -7 2 4 77.24 2.11 1.2352 -4 2 6 77.36 1.25 1.2336 -6 3 5 77.70 1.51 1.2290 -1 3 5 77.78 1.53 1.2279 -4 7 2 77.97 1.02 1.2254 3 -6 6 78.42 1.89 1.2195 2 2 4 78.43 2.62 1.2194 2 3 3 78.70 1.69 1.2158 -6 -1 4 78.96 1.44 1.2126 6 -7 4 79.18 1.43 1.2097 -1 -1 7 79.56 2.71 1.2048 0 -6 6 80.26 2.15 1.1961 7 -7 3 80.73 8.14 1.1903 -4 -4 3 80.85 9.09 1.1889 4 -5 6 81.34 1.23 1.1829 -2 0 7 81.93 1.31 1.1759 0 -1 7 82.06 1.24 1.1744 0 -7 1 82.33 1.13 1.1713 -3 -5 2 82.35 3.68 1.1710 -2 -5 6 82.48 4.18 1.1695 2 -7 6 83.29 8.16 1.1601 0 4 4 83.38 1.12 1.1591 -6 -1 5 83.81 1.03 1.1542 7 -2 2 84.12 1.59 1.1508 -7 3 5 84.34 1.38 1.1484 4 3 1 84.37 1.39 1.1480 -4 0 7 84.45 2.20 1.1471 2 -3 7 84.48 2.05 1.1468 -2 -6 2 85.23 2.71 1.1386 -6 2 6 86.34 1.24 1.1268 -6 0 6 86.54 1.08 1.1247 1 1 6 86.99 1.05 1.1200 -4 -2 7 87.35 1.16 1.1164 0 0 7 87.47 1.70 1.1151 0 7 0 87.68 1.75 1.1130 7 0 0 87.90 2.60 1.1107 -6 5 5 88.24 1.03 1.1074 5 -6 6 89.41 1.25 1.0959 -7 0 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.