Margarosanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120111 Freed R L, Peacor D R Zeitschrift fur Kristallographie 128 (1969) 213-228 Determination and refinement of the crystal structure of margarosanite, PbCa2Si3O9 Locality: Parker Shaft, North Mine Hill, Franklin, New Jersey, USA _database_code_amcsd 0010672 CELL PARAMETERS: 6.7480 9.5490 6.6930 110.120 102.960 83.210 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Pb 0.08860 0.15820 0.28650 1.000 0.570 Ca 0.27000 0.49510 0.76290 1.000 0.190 Ca 0.44300 0.16770 0.92970 1.000 0.430 Si 0.09570 0.78170 0.15900 1.000 0.280 Si 0.23280 0.51490 0.28030 1.000 0.380 Si 0.43820 0.79820 0.51480 1.000 0.300 O 0.22740 0.74690 0.97790 1.000 0.350 O 0.10920 0.12450 0.90710 1.000 0.240 O 0.22990 0.87900 0.39550 1.000 1.150 O 0.04690 0.62660 0.19670 1.000 0.340 O 0.37320 0.43800 0.10570 1.000 0.490 O 0.12380 0.40720 0.35610 1.000 0.720 O 0.35690 0.63730 0.50730 1.000 0.370 O 0.47950 0.09770 0.23920 1.000 0.390 O 0.38850 0.23790 0.62440 1.000 0.350 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 22.37451943 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.87 28.16 8.9572 0 1 0 13.48 66.79 6.5695 1 0 0 14.38 2.39 6.1615 0 0 1 14.53 43.02 6.0953 0 -1 1 17.09 44.97 5.1875 -1 1 0 17.48 72.11 5.0747 -1 -1 1 17.69 28.80 5.0137 -1 0 1 19.82 19.58 4.4786 0 2 0 19.99 25.85 4.4414 0 1 1 20.33 52.00 4.3677 0 -2 1 21.63 29.40 4.1086 1 0 1 22.01 2.33 4.0376 1 -1 1 22.28 8.62 3.9902 -1 -2 1 22.79 10.27 3.9025 -1 1 1 23.53 29.86 3.7803 1 2 0 24.55 3.11 3.6255 -1 2 0 25.52 38.43 3.4907 1 1 1 26.50 29.63 3.3639 1 -2 1 27.15 6.83 3.2847 2 0 0 27.35 19.17 3.2608 0 -1 2 27.67 8.39 3.2236 -1 -1 2 27.80 51.38 3.2094 -2 -1 1 28.16 54.86 3.1692 -2 0 1 28.22 18.86 3.1627 0 2 1 28.63 4.13 3.1182 0 -3 1 28.98 31.05 3.0808 0 0 2 29.30 18.31 3.0477 0 -2 2 29.38 51.99 3.0401 -2 1 0 29.40 16.25 3.0384 -1 -2 2 29.50 68.60 3.0279 -1 0 2 29.86 4.73 2.9919 -1 -3 1 29.93 100.00 2.9857 0 3 0 30.51 34.12 2.9302 -1 2 1 30.92 1.15 2.8923 -2 -2 1 31.89 3.90 2.8064 -2 1 1 32.25 10.33 2.7754 1 2 1 32.37 16.48 2.7653 1 3 0 33.09 43.23 2.7073 2 2 0 33.31 30.52 2.6899 1 -1 2 33.34 33.48 2.6872 2 0 1 33.52 2.41 2.6733 -1 3 0 33.57 21.12 2.6695 1 -3 1 33.73 5.92 2.6574 0 1 2 33.79 6.68 2.6527 2 -1 1 34.11 5.50 2.6283 -2 -1 2 34.18 28.69 2.6231 -1 -3 2 34.29 19.71 2.6153 0 -3 2 34.36 6.57 2.6096 -1 1 2 34.50 10.84 2.5994 1 0 2 35.38 15.39 2.5374 -2 -2 2 35.82 8.11 2.5068 -2 0 2 36.72 9.44 2.4477 -2 -3 1 37.14 16.37 2.4206 2 -2 1 37.54 1.14 2.3961 0 3 1 37.98 2.29 2.3688 0 -4 1 38.11 14.19 2.3616 -2 2 1 38.48 8.54 2.3395 1 1 2 38.79 12.76 2.3215 -1 -4 1 39.36 1.30 2.2893 -2 -3 2 39.64 2.11 2.2738 1 -3 2 39.88 5.91 2.2605 2 3 0 40.17 6.76 2.2449 -2 1 2 40.27 4.36 2.2393 0 4 0 40.60 2.87 2.2222 1 3 1 40.63 1.44 2.2207 0 2 2 40.93 14.46 2.2049 -3 0 1 41.00 12.58 2.2016 -1 -1 3 41.02 2.73 2.2005 -1 -2 3 41.10 10.31 2.1964 -1 -4 2 41.33 1.11 2.1846 -1 2 2 41.34 9.34 2.1839 0 -4 2 41.77 3.50 2.1624 0 -1 3 41.95 23.98 2.1537 0 -2 3 42.03 21.62 2.1496 3 1 0 42.81 16.44 2.1122 2 -3 1 42.96 4.63 2.1055 -3 1 0 43.27 12.24 2.0911 -1 4 0 43.27 20.30 2.0911 2 -1 2 43.85 1.52 2.0645 -3 1 1 44.08 1.47 2.0543 2 0 2 44.09 2.29 2.0538 0 0 3 44.30 19.60 2.0446 -2 -4 1 44.34 2.56 2.0428 -3 -1 2 44.60 5.40 2.0318 0 -3 3 44.61 14.10 2.0313 1 2 2 44.75 6.95 2.0253 -2 -2 3 44.88 8.51 2.0198 -2 -1 3 44.90 5.04 2.0188 2 -2 2 45.22 10.41 2.0054 -3 -2 2 45.27 8.60 2.0031 3 2 0 45.46 4.30 1.9951 -2 -4 2 45.97 15.04 1.9743 -2 3 1 46.14 6.24 1.9672 1 -4 2 46.68 12.27 1.9460 3 0 1 47.00 14.33 1.9333 -3 2 0 47.02 3.82 1.9326 1 -1 3 47.09 7.92 1.9300 -3 -3 1 47.16 1.97 1.9273 3 -1 1 47.24 2.86 1.9240 2 1 2 47.32 4.58 1.9209 1 -2 3 47.36 3.39 1.9196 -2 0 3 47.54 4.07 1.9128 0 4 1 47.89 5.44 1.8995 2 3 1 48.01 8.39 1.8949 0 -5 1 48.21 3.65 1.8875 -1 1 3 48.31 4.03 1.8841 -1 -4 3 48.39 3.37 1.8810 -3 -3 2 48.54 1.46 1.8755 -1 -5 1 48.62 11.76 1.8725 0 1 3 48.78 3.33 1.8668 2 -3 2 48.96 8.94 1.8606 0 3 2 49.01 7.23 1.8588 1 0 3 49.32 1.68 1.8479 -1 4 1 49.43 4.29 1.8438 -1 -5 2 49.63 10.20 1.8370 -3 1 2 49.70 13.23 1.8344 -1 3 2 49.78 6.51 1.8316 0 -5 2 49.88 7.20 1.8282 1 -3 3 49.89 1.02 1.8279 3 -2 1 49.96 14.01 1.8254 1 4 1 50.18 1.46 1.8180 2 -4 1 50.34 10.61 1.8128 -2 4 0 51.36 7.07 1.7791 -2 -4 3 51.63 9.63 1.7705 1 -5 1 51.93 4.24 1.7608 -2 1 3 52.31 2.53 1.7490 1 3 2 52.33 3.19 1.7484 1 5 0 52.42 14.25 1.7454 2 2 2 52.45 1.65 1.7446 3 2 1 52.59 9.62 1.7401 -3 -1 3 52.95 3.21 1.7292 -3 3 0 53.09 2.09 1.7251 1 1 3 53.13 2.97 1.7237 -2 -5 2 53.36 1.59 1.7169 -3 -4 1 53.55 1.14 1.7112 -3 -4 2 54.23 10.15 1.6916 -3 -3 3 54.46 2.41 1.6848 1 -4 3 54.49 1.63 1.6840 -4 -1 1 54.56 7.63 1.6820 2 -4 2 54.63 3.15 1.6800 3 -3 1 54.71 5.82 1.6777 -1 2 3 54.83 3.92 1.6744 -1 -5 3 54.94 9.97 1.6712 -3 0 3 54.95 5.27 1.6710 -4 0 1 54.96 6.45 1.6707 0 2 3 55.28 2.44 1.6619 -3 2 2 55.70 4.80 1.6501 -3 3 1 55.85 4.74 1.6460 -1 -1 4 55.96 5.11 1.6433 0 -5 3 55.98 3.98 1.6426 -1 -3 4 55.99 1.37 1.6424 4 0 0 56.10 2.39 1.6395 -4 -2 1 56.51 4.90 1.6285 4 1 0 56.82 7.91 1.6204 -4 -1 2 57.05 2.90 1.6143 3 -2 2 57.15 5.01 1.6118 -2 -2 4 57.26 2.41 1.6088 0 -1 4 57.41 2.16 1.6051 2 0 3 57.45 1.34 1.6041 -4 1 1 57.48 13.82 1.6033 2 5 0 57.51 2.69 1.6026 -2 -5 3 57.53 4.03 1.6020 3 4 0 57.64 2.09 1.5993 0 -3 4 58.08 10.15 1.5881 -3 -4 3 58.09 1.67 1.5878 -2 -3 4 58.15 3.15 1.5863 0 5 1 58.22 5.04 1.5848 3 3 1 58.26 3.92 1.5838 -2 2 3 58.56 2.67 1.5763 2 -3 3 58.66 1.17 1.5739 0 -6 1 58.68 3.53 1.5734 3 1 2 58.82 2.09 1.5700 -1 0 4 58.83 1.13 1.5696 2 -5 1 58.84 7.52 1.5695 -1 -6 2 59.06 4.30 1.5640 -1 -4 4 59.14 2.94 1.5623 -1 4 2 59.27 5.03 1.5591 0 -6 2 59.66 4.52 1.5498 -4 -3 1 59.83 4.55 1.5459 -1 5 1 60.06 2.79 1.5404 0 0 4 60.16 2.09 1.5382 1 5 1 60.37 3.92 1.5333 -3 -5 2 60.44 1.68 1.5316 -3 4 0 60.49 1.06 1.5306 3 -3 2 60.78 1.55 1.5238 0 -4 4 60.95 6.54 1.5201 -4 2 0 60.99 2.00 1.5192 -2 -4 4 61.06 1.16 1.5175 3 -4 1 61.20 1.68 1.5145 4 0 1 61.22 1.75 1.5139 -2 0 4 61.61 3.33 1.5053 1 -2 4 61.72 7.39 1.5030 4 -1 1 61.82 2.76 1.5008 -4 2 1 61.89 2.75 1.4992 2 -5 2 61.96 3.73 1.4978 1 -6 1 62.18 5.20 1.4929 0 6 0 62.28 5.62 1.4908 1 -1 4 62.83 2.26 1.4791 2 -4 3 62.94 2.06 1.4766 -2 -6 1 62.96 2.12 1.4763 -3 -2 4 63.09 1.23 1.4736 3 2 2 63.18 1.21 1.4716 -4 -1 3 63.26 2.91 1.4701 1 6 0 63.50 5.05 1.4651 -2 4 2 63.60 1.29 1.4629 -1 1 4 63.94 2.34 1.4559 0 -6 3 64.43 3.49 1.4462 -4 -4 2 64.68 1.01 1.4412 0 1 4 64.99 1.15 1.4350 -4 -4 1 65.01 2.35 1.4346 -2 5 1 65.20 1.73 1.4309 -3 2 3 65.52 1.13 1.4246 3 4 1 65.68 1.47 1.4215 -2 -5 4 65.71 1.48 1.4209 0 -5 4 65.86 2.88 1.4181 3 5 0 65.87 4.64 1.4179 4 2 1 65.98 3.34 1.4159 1 -4 4 66.02 6.53 1.4151 -2 1 4 66.04 1.50 1.4146 -2 3 3 66.37 2.04 1.4086 1 3 3 66.65 7.31 1.4032 -4 2 2 67.15 10.17 1.3941 3 -1 3 67.50 1.09 1.3877 2 4 2 67.80 1.84 1.3823 -4 -4 3 68.51 2.47 1.3695 3 0 3 68.52 5.09 1.3694 1 -6 3 68.58 1.91 1.3683 -3 -6 2 68.59 5.21 1.3682 2 -6 1 69.16 1.59 1.3583 1 1 4 69.23 3.05 1.3570 -3 5 0 69.43 3.75 1.3537 4 4 0 69.72 1.45 1.3488 0 -7 2 69.89 2.49 1.3459 3 -3 3 70.15 1.15 1.3416 -3 -6 1 70.46 3.60 1.3364 -1 -6 4 70.46 2.20 1.3364 2 -1 4 70.53 2.92 1.3352 -1 -2 5 70.56 1.55 1.3347 2 -6 2 70.63 1.23 1.3336 -1 -3 5 70.77 1.08 1.3314 -3 -5 4 70.83 2.93 1.3304 1 -5 4 70.85 4.15 1.3301 -3 -6 3 70.86 2.25 1.3298 4 3 1 71.03 3.63 1.3271 -5 -2 1 71.07 4.12 1.3264 -3 4 2 71.07 3.66 1.3264 -5 -1 2 71.07 2.04 1.3264 4 -2 2 71.23 1.04 1.3238 2 -3 4 71.25 4.12 1.3235 1 5 2 71.75 1.10 1.3155 -3 1 4 71.82 3.66 1.3145 -2 -2 5 71.84 1.97 1.3141 -4 -2 4 71.84 2.20 1.3140 0 4 3 71.85 1.73 1.3139 -1 4 3 71.85 2.36 1.3139 5 0 0 71.89 2.04 1.3133 -4 -5 1 72.00 1.19 1.3115 -2 -6 4 72.05 1.04 1.3107 -2 -7 2 72.20 1.82 1.3085 4 1 2 72.20 1.20 1.3084 5 1 0 72.25 1.62 1.3076 0 -6 4 72.43 1.37 1.3048 -5 0 2 72.47 1.76 1.3042 3 -5 2 72.54 2.94 1.3031 -5 1 1 72.58 1.50 1.3025 0 -2 5 72.69 1.46 1.3008 -3 3 3 72.79 2.02 1.2993 0 -3 5 73.00 2.55 1.2961 -4 -1 4 73.20 1.80 1.2930 2 3 3 73.57 1.22 1.2874 -2 -4 5 73.61 1.54 1.2868 -2 -1 5 73.74 2.68 1.2849 -2 -7 1 73.92 3.96 1.2822 3 -4 3 74.12 1.55 1.2792 -2 -7 3 74.20 5.13 1.2780 4 -4 1 74.26 1.01 1.2771 4 -3 2 74.28 1.23 1.2768 2 -4 4 74.84 3.04 1.2687 -4 -4 4 75.13 1.44 1.2645 1 4 3 75.13 3.97 1.2645 1 2 4 75.15 1.03 1.2642 -2 4 3 75.42 1.28 1.2603 -4 4 1 75.71 1.05 1.2562 -5 -2 3 75.91 1.24 1.2534 -4 0 4 76.01 2.60 1.2520 -2 6 1 76.14 1.32 1.2502 -1 -5 5 76.24 2.16 1.2489 2 -6 3 76.36 1.02 1.2472 -3 -2 5 76.46 1.13 1.2457 -5 2 0 76.48 2.10 1.2455 -1 7 0 76.52 3.35 1.2450 3 2 3 76.57 1.56 1.2443 -5 2 1 76.75 2.79 1.2418 3 4 2 76.78 1.18 1.2414 2 1 4 76.80 1.14 1.2412 -3 -6 4 77.01 3.30 1.2383 2 5 2 77.04 2.25 1.2378 -5 -3 3 77.07 2.10 1.2375 -2 -5 5 77.45 2.29 1.2323 0 0 5 77.63 2.27 1.2299 -5 -4 2 77.73 1.31 1.2286 5 -1 1 77.86 1.68 1.2268 -3 -4 5 77.91 1.39 1.2262 -1 3 4 78.15 1.47 1.2230 5 3 0 78.17 1.26 1.2227 3 -6 1 78.22 1.43 1.2221 -3 -1 5 78.28 1.47 1.2213 -5 0 3 78.45 2.36 1.2191 -1 -7 4 78.69 1.31 1.2160 0 3 4 79.27 1.26 1.2085 -3 6 0 79.44 1.61 1.2064 -3 -7 3 79.83 1.31 1.2014 -2 -7 4 80.10 1.30 1.1980 0 6 2 80.25 2.64 1.1962 -4 -6 1 80.33 2.51 1.1952 -5 2 2 80.35 1.71 1.1950 -2 3 4 80.51 1.12 1.1930 2 -7 2 80.51 1.91 1.1930 -4 1 4 80.78 2.07 1.1897 -1 1 5 80.85 1.68 1.1889 4 -1 3 80.99 2.61 1.1871 -1 6 2 81.07 1.47 1.1862 3 -2 4 81.20 2.54 1.1846 -3 -5 5 81.20 1.01 1.1846 5 2 1 81.22 1.12 1.1844 0 -8 2 81.22 2.51 1.1844 -4 5 0 81.32 1.98 1.1832 -5 3 0 81.43 1.09 1.1819 -1 -6 5 82.04 1.57 1.1746 -2 7 0 82.13 1.28 1.1735 -5 1 3 82.19 2.06 1.1728 0 5 3 82.30 1.59 1.1715 -1 5 3 82.32 2.50 1.1713 -2 1 5 82.32 2.23 1.1713 0 -8 1 82.41 2.33 1.1703 -1 -8 1 82.43 1.54 1.1701 0 1 5 82.48 1.30 1.1695 -1 -8 3 82.99 2.00 1.1636 3 3 3 83.23 1.28 1.1608 -2 -8 2 83.26 4.14 1.1605 1 7 1 83.64 1.01 1.1561 5 4 0 83.73 1.27 1.1551 0 -8 3 83.81 1.60 1.1543 0 -6 5 83.99 1.32 1.1523 -3 6 1 84.22 1.44 1.1496 3 6 1 84.41 1.56 1.1476 -2 -8 3 84.69 1.89 1.1445 -5 -1 4 84.83 1.14 1.1429 -5 -5 3 85.18 1.01 1.1392 2 -7 3 85.20 1.67 1.1389 -5 -5 1 85.27 2.42 1.1382 -4 -4 5 85.28 1.95 1.1381 1 -7 4 85.41 2.19 1.1366 1 -8 1 85.58 2.52 1.1348 4 5 1 85.63 1.27 1.1343 4 -5 2 85.70 1.10 1.1336 5 -1 2 85.93 1.66 1.1311 -4 -1 5 85.95 3.07 1.1309 5 0 2 86.15 2.13 1.1288 -5 -4 4 86.61 1.68 1.1240 2 -3 5 86.76 1.50 1.1225 -4 2 4 86.87 1.05 1.1213 3 -6 3 87.17 1.72 1.1182 -4 -7 2 87.33 1.37 1.1165 3 1 4 87.50 2.33 1.1149 2 -1 5 87.52 1.10 1.1147 -1 2 5 87.58 1.05 1.1141 4 -4 3 88.71 1.41 1.1027 2 -4 5 88.74 2.17 1.1025 -6 0 2 88.82 1.24 1.1016 4 4 2 89.44 1.17 1.0956 -1 8 0 89.47 1.10 1.0953 4 2 3 89.51 3.47 1.0949 6 0 0 89.53 2.30 1.0947 -5 4 1 89.55 1.29 1.0946 -4 0 5 89.79 3.00 1.0923 -2 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.