Serendibite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070622 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 CELL PARAMETERS: 9.9930 10.3850 8.6170 106.520 95.840 124.407 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 0.633 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 0.813 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 0.950 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 0.853 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 0.804 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 0.879 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: 2.674248507 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.35 1.63 7.7934 0 0 1 11.36 2.75 7.7896 0 1 0 11.38 9.80 7.7777 1 0 0 12.27 17.57 7.2125 0 -1 1 13.15 2.09 6.7346 -1 0 1 14.32 4.92 6.1849 1 -1 1 15.78 1.49 5.6174 -1 1 1 18.90 2.35 4.6949 -1 -1 1 19.17 9.08 4.6291 0 1 1 20.81 3.17 4.2681 0 -1 2 21.90 11.29 4.0591 -2 0 1 21.90 10.53 4.0581 2 -2 1 22.87 5.34 3.8889 2 -1 1 24.24 3.07 3.6711 1 -2 2 24.69 23.81 3.6062 0 -2 2 25.80 2.23 3.4532 -1 1 2 26.47 5.79 3.3673 -2 0 2 26.48 3.06 3.3656 2 -3 1 26.90 39.22 3.3150 -2 1 2 26.91 30.46 3.3133 -2 3 0 26.95 3.40 3.3088 -3 2 0 27.45 1.20 3.2495 1 1 1 28.35 11.94 3.1478 -3 1 1 28.46 1.70 3.1365 -1 -2 1 28.73 1.66 3.1072 -3 1 0 28.83 12.52 3.0967 1 0 2 28.87 10.75 3.0925 2 -2 2 28.87 7.23 3.0924 -2 -1 1 29.60 29.59 3.0181 0 1 2 29.60 31.23 3.0174 0 2 1 29.99 5.47 2.9794 -1 -2 2 30.07 6.51 2.9721 3 -2 1 31.01 19.23 2.8843 3 -3 1 31.44 59.86 2.8456 0 -1 3 31.45 19.93 2.8447 1 2 0 31.45 65.53 2.8441 0 -3 1 31.46 27.36 2.8434 2 -1 2 31.47 26.12 2.8430 2 1 0 31.86 22.86 2.8087 -2 2 2 31.87 29.30 2.8080 -2 3 1 32.50 3.38 2.7548 0 -2 3 32.51 5.95 2.7539 0 -3 2 32.58 1.12 2.7482 -3 0 1 33.14 11.16 2.7032 -3 3 1 33.43 39.41 2.6806 3 -1 1 33.53 2.21 2.6724 1 -2 3 33.55 19.16 2.6709 -1 2 2 34.31 20.24 2.6135 -3 2 2 34.53 5.60 2.5978 0 0 3 34.54 4.41 2.5965 0 3 0 34.58 65.86 2.5939 -2 0 3 34.60 26.98 2.5926 3 0 0 34.60 69.03 2.5923 2 -4 1 34.62 15.22 2.5910 -3 0 2 34.73 13.92 2.5832 -1 3 1 35.02 11.26 2.5623 1 -1 3 35.52 2.32 2.5271 -1 -2 3 36.00 3.23 2.4945 1 -3 3 36.50 52.67 2.4614 -2 -1 3 36.52 8.67 2.4607 -2 1 3 36.52 54.25 2.4603 2 -4 2 36.54 11.85 2.4593 -2 4 0 36.58 8.86 2.4563 -3 4 0 36.61 71.02 2.4549 -4 2 0 36.84 10.57 2.4398 3 -2 2 36.95 13.12 2.4328 -1 1 3 37.41 12.06 2.4042 0 -3 3 37.71 13.15 2.3852 2 0 2 37.72 15.86 2.3850 2 1 1 38.18 4.76 2.3574 -4 3 1 38.33 18.52 2.3483 2 -2 3 38.34 18.44 2.3478 -2 -2 1 38.34 10.35 2.3475 2 -3 3 38.34 10.59 2.3475 -2 -2 2 39.00 1.34 2.3093 3 -4 2 39.37 2.00 2.2888 -1 -3 1 39.74 4.56 2.2680 -3 1 3 40.00 1.69 2.2539 -3 -1 1 40.12 5.62 2.2474 -1 4 0 40.20 6.97 2.2432 -4 1 0 40.20 4.56 2.2431 4 -2 1 40.25 1.18 2.2404 -4 4 0 40.30 1.64 2.2379 -3 -1 2 40.78 2.18 2.2126 -3 4 1 40.80 1.31 2.2115 -4 1 2 40.82 2.73 2.2108 4 -4 1 41.81 1.67 2.1608 2 -1 3 41.82 2.03 2.1602 2 2 0 41.82 3.19 2.1600 1 -4 3 41.83 4.57 2.1594 -2 -2 3 41.84 4.07 2.1590 2 -4 3 41.85 3.55 2.1585 -2 2 3 41.87 4.07 2.1577 -2 4 1 42.37 1.71 2.1331 0 -4 2 42.90 8.64 2.1081 0 -1 4 42.93 6.77 2.1069 0 -4 1 43.09 2.04 2.0992 3 1 0 43.70 3.94 2.0713 3 -5 1 44.01 6.03 2.0577 -1 0 4 44.10 2.25 2.0534 -4 0 1 44.11 1.85 2.0532 4 -3 2 44.57 65.23 2.0329 -2 0 4 44.60 65.93 2.0316 2 -5 1 44.65 7.99 2.0295 -4 0 2 44.66 9.21 2.0291 4 -4 2 44.89 76.42 2.0192 4 -1 1 45.07 2.77 2.0117 0 -3 4 45.08 2.52 2.0112 0 -4 3 45.89 2.14 1.9775 3 -2 3 45.93 4.33 1.9761 -5 3 1 46.62 2.31 1.9483 0 0 4 46.64 1.69 1.9474 0 4 0 46.72 1.47 1.9444 4 0 0 46.84 2.21 1.9398 -5 4 0 46.88 1.25 1.9381 1 2 2 47.44 18.92 1.9166 -2 1 4 47.46 20.08 1.9155 -2 5 0 47.56 3.35 1.9118 -5 2 0 47.76 1.78 1.9045 -3 4 2 47.92 2.18 1.8985 2 -3 4 47.93 2.83 1.8981 -2 -3 2 48.15 1.09 1.8899 2 0 3 48.16 1.61 1.8895 2 2 1 48.18 4.30 1.8887 3 0 2 48.18 2.00 1.8886 -2 -2 4 48.20 1.68 1.8879 2 -5 3 48.23 2.69 1.8870 -3 0 4 48.27 3.11 1.8854 -4 0 3 48.29 5.46 1.8847 4 -5 2 48.34 1.11 1.8828 5 -4 1 48.46 1.71 1.8786 -3 -2 2 48.56 2.32 1.8746 1 -5 1 48.79 1.34 1.8667 -1 1 4 48.81 15.16 1.8657 -4 4 2 49.15 2.78 1.8536 2 -2 4 49.17 2.52 1.8531 -2 -3 1 49.23 3.32 1.8508 -5 3 2 49.64 7.53 1.8367 0 2 3 49.64 7.77 1.8364 0 3 2 49.67 2.98 1.8356 2 -4 4 49.67 2.16 1.8355 -2 -3 3 50.36 1.44 1.8118 -3 5 1 50.52 7.73 1.8065 -4 3 3 50.54 6.98 1.8060 -4 5 1 50.95 1.57 1.7923 -5 5 0 51.18 2.62 1.7849 5 -5 1 51.19 1.18 1.7844 -4 -1 2 52.12 2.15 1.7549 4 -1 2 52.12 2.40 1.7548 4 0 1 52.21 1.43 1.7521 -1 5 0 52.69 2.78 1.7373 5 -4 2 53.22 1.82 1.7211 2 -1 4 53.24 1.64 1.7205 2 3 0 53.26 4.60 1.7199 3 2 0 53.33 4.09 1.7178 -4 -1 3 53.33 5.43 1.7178 3 -6 2 53.34 2.89 1.7174 4 -5 3 53.45 1.18 1.7142 0 -2 5 53.51 5.01 1.7125 3 -4 4 53.56 1.61 1.7109 -5 5 1 53.58 2.06 1.7104 -1 -1 5 53.61 2.06 1.7095 3 -3 4 54.19 6.23 1.6927 -2 -3 4 54.20 6.10 1.6924 2 -5 4 54.50 1.61 1.6836 -4 0 4 54.53 1.86 1.6828 4 -6 2 54.88 1.19 1.6730 -2 -1 5 55.06 7.18 1.6679 0 -1 5 55.09 6.28 1.6670 0 -5 1 55.16 4.29 1.6651 -5 3 3 55.31 2.13 1.6610 1 4 0 55.37 1.64 1.6593 4 1 0 55.41 2.86 1.6582 1 -3 5 55.43 2.70 1.6575 -4 2 4 55.47 1.54 1.6567 -4 6 0 55.54 1.74 1.6545 -6 3 1 55.55 1.77 1.6544 -6 4 0 55.90 8.24 1.6447 -5 0 2 55.99 1.44 1.6423 -1 2 4 56.34 1.21 1.6330 -5 0 1 56.45 3.99 1.6300 3 -2 4 56.64 1.45 1.6251 5 -6 1 56.65 2.33 1.6249 2 1 3 56.65 2.42 1.6247 2 2 2 56.68 1.74 1.6239 -2 -2 5 56.71 1.52 1.6231 2 -6 3 56.81 1.07 1.6207 -4 4 3 56.81 1.42 1.6205 -4 5 2 57.54 1.64 1.6017 -5 6 0 57.57 4.33 1.6009 -6 3 2 57.59 2.73 1.6006 -6 5 0 57.77 1.13 1.5959 6 -4 1 57.88 1.69 1.5931 5 -2 2 58.00 1.39 1.5901 3 0 3 58.09 1.07 1.5879 -4 -1 4 58.12 1.29 1.5873 4 -6 3 58.14 3.28 1.5866 -5 0 3 58.35 1.49 1.5814 -1 5 1 58.36 1.22 1.5812 -3 -3 2 58.43 19.66 1.5794 0 -4 5 58.44 18.23 1.5791 0 -5 4 58.66 1.59 1.5739 -6 2 2 58.67 1.48 1.5735 6 -5 1 58.82 7.37 1.5699 -3 -1 5 58.87 1.12 1.5687 2 -3 5 58.89 1.08 1.5683 -2 -4 2 59.02 5.30 1.5650 -3 -3 3 59.12 4.11 1.5626 1 -6 2 59.13 3.21 1.5624 -6 4 2 59.14 4.12 1.5623 -6 5 1 59.17 1.40 1.5614 1 -1 5 59.34 13.52 1.5575 -2 1 5 59.37 13.77 1.5566 -2 6 0 59.42 6.95 1.5555 5 0 0 59.44 1.84 1.5551 5 -4 3 59.50 2.13 1.5536 -6 2 0 59.50 3.23 1.5535 6 -3 1 59.72 1.21 1.5483 2 0 4 59.78 3.19 1.5470 5 -5 3 59.79 18.65 1.5469 4 0 2 59.95 12.20 1.5430 0 3 3 59.99 1.65 1.5421 1 -6 3 60.31 2.13 1.5346 -3 -3 1 60.69 1.23 1.5259 4 -5 4 61.02 2.29 1.5185 2 -2 5 61.04 2.41 1.5180 -2 -4 1 61.31 1.38 1.5119 3 -6 4 61.35 1.70 1.5111 -1 1 5 61.58 1.31 1.5061 -1 -5 3 61.67 5.86 1.5040 5 -3 3 61.78 1.85 1.5016 3 -1 4 62.11 12.68 1.4944 -6 2 3 62.13 14.73 1.4939 6 -6 1 62.30 1.77 1.4904 -6 1 2 62.31 2.44 1.4901 6 -5 2 62.49 1.32 1.4862 -6 1 1 62.50 1.17 1.4861 6 -4 2 62.68 2.07 1.4822 5 -6 3 63.16 1.52 1.4720 -5 -1 2 64.07 1.73 1.4534 -4 -2 4 64.09 1.08 1.4531 4 -6 4 64.61 35.72 1.4426 -6 1 3 64.61 1.50 1.4425 -5 -1 1 64.61 26.62 1.4425 0 -5 5 64.63 36.16 1.4421 6 -6 2 64.73 2.15 1.4402 3 3 0 64.80 4.15 1.4387 3 -7 3 64.96 2.21 1.4357 3 -5 5 65.02 3.14 1.4345 -1 -2 6 65.11 2.96 1.4326 -4 -1 5 65.15 2.47 1.4318 4 -7 3 65.17 39.89 1.4316 -4 5 3 65.26 4.03 1.4298 -2 2 5 65.29 3.13 1.4291 -2 6 1 65.62 41.26 1.4228 2 -1 5 65.62 6.06 1.4227 0 -3 6 65.64 42.10 1.4224 2 4 0 65.66 5.36 1.4221 0 -6 3 65.92 4.63 1.4170 -7 4 0 66.56 1.08 1.4050 -1 -3 6 66.59 5.40 1.4043 -4 4 4 66.61 5.17 1.4040 -4 6 2 67.16 3.52 1.3937 3 1 3 67.82 1.16 1.3818 -3 -3 5 68.07 1.12 1.3774 0 -4 6 68.09 1.13 1.3770 0 -6 4 68.36 1.41 1.3722 1 3 3 69.29 1.69 1.3560 -6 1 4 69.32 1.98 1.3556 -3 -4 3 69.44 2.51 1.3535 -6 0 1 69.45 2.52 1.3534 6 -4 3 70.47 1.20 1.3362 2 -4 6 71.06 1.01 1.3266 2 -3 6 71.07 2.17 1.3264 -7 3 3 71.31 1.50 1.3225 -3 -4 4 71.40 1.30 1.3210 1 -7 3 72.13 5.84 1.3095 -4 -3 4 72.14 8.27 1.3094 4 -6 5 72.42 7.63 1.3050 2 0 5 72.44 6.16 1.3046 2 4 1 72.51 1.03 1.3035 1 1 5 72.68 1.20 1.3010 4 -3 5 72.98 1.04 1.2963 6 -3 3 72.98 1.20 1.2963 6 0 0 73.03 2.32 1.2955 -6 0 4 73.06 1.79 1.2951 6 -7 3 73.27 1.70 1.2920 -2 3 5 73.29 1.35 1.2916 -2 6 2 73.84 2.35 1.2833 7 -7 1 74.10 4.41 1.2794 -4 -1 6 74.54 4.89 1.2730 -7 6 2 75.21 1.56 1.2633 -7 5 3 75.22 1.19 1.2632 2 -7 5 75.27 1.62 1.2625 1 5 1 75.31 4.52 1.2619 -4 5 4 75.32 3.76 1.2617 -4 6 3 75.49 1.05 1.2594 3 -5 6 75.96 2.45 1.2528 -1 4 4 76.35 1.38 1.2473 2 -6 6 76.36 1.91 1.2472 -2 -5 5 76.60 4.00 1.2438 -4 -3 5 76.62 2.97 1.2435 4 -7 5 76.64 2.09 1.2433 -1 5 3 77.19 1.20 1.2358 -7 2 4 77.60 1.75 1.2304 -4 2 6 77.72 1.04 1.2287 -6 3 5 77.96 1.26 1.2255 -1 3 5 78.03 1.27 1.2247 -4 7 2 78.60 1.58 1.2171 2 2 4 78.61 2.19 1.2170 2 3 3 79.00 1.40 1.2120 -6 -1 4 79.02 1.21 1.2117 6 -7 4 79.48 1.19 1.2059 -1 -1 7 79.78 2.26 1.2021 0 -6 6 80.33 1.80 1.1952 7 -7 3 80.96 7.60 1.1875 4 -5 6 80.97 6.78 1.1874 -4 -4 3 81.68 1.02 1.1788 -2 0 7 82.20 1.09 1.1727 0 -1 7 82.26 1.03 1.1720 0 -7 1 82.63 3.06 1.1677 -2 -5 6 82.65 3.49 1.1675 2 -7 6 83.54 6.79 1.1573 0 4 4 84.51 1.32 1.1464 -7 3 5 84.52 1.15 1.1464 4 3 1 84.66 1.83 1.1449 2 -3 7 84.70 1.71 1.1444 -2 -6 2 84.78 1.15 1.1435 -4 0 7 85.66 2.24 1.1340 -6 2 6 86.76 1.03 1.1224 -6 0 6 87.70 1.42 1.1128 0 7 0 87.87 1.46 1.1111 7 0 0 88.32 2.16 1.1066 -6 5 5 89.81 1.04 1.0921 -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.