Sarcolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data for R070688 Giuseppetti G, Mazzi F, Tadini C Tschermaks Mineralogische und Petrographische Mitteilungen 24 (1977) 1-21 The crystal structure of sarcolite Locality: Vesuvius volcano, Bay of Naples, Italy CELL PARAMETERS: 12.3250 12.3250 15.4470 90.000 90.000 90.000 SPACE GROUP: I4/m ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.00000 0.28210 1.000 1.300 Na 0.00000 0.50000 0.25000 0.760 8.440 Ca 0.26960 0.40080 0.00000 1.000 1.060 Ca 0.07630 0.20840 0.13490 1.000 0.960 Al 0.37550 0.18790 0.14230 1.000 1.120 Si 0.37100 0.01020 0.00000 1.000 0.580 Si 0.24460 0.39010 0.20170 1.000 0.560 O 0.00000 0.50000 0.00000 1.000 4.080 O 0.10400 0.30810 0.00000 1.000 1.790 O 0.33530 0.07150 0.08730 1.000 1.140 O 0.22220 0.48850 0.13410 1.000 1.290 O 0.27820 0.29130 0.13610 1.000 1.180 O 0.16510 0.08000 0.22700 1.000 0.960 O 0.13030 0.35090 0.24440 1.000 1.160 O 0.39460 0.25080 0.00000 0.720 2.780 O 0.03800 0.11800 0.00000 0.125 1.500 O 0.10000 -0.07400 0.00000 0.125 1.500 O -0.06900 -0.02200 0.08000 0.125 1.500 O 0.09300 0.04500 0.05800 0.250 1.500 O 0.50000 0.55500 0.07100 0.115 1.500 O 0.53900 0.53900 0.07100 0.115 1.500 O 0.46200 0.40500 0.00000 0.230 1.500 Si 0.00000 0.00000 0.00000 0.500 0.560 P 0.00000 0.00000 0.00000 0.500 0.560 C 0.51300 0.49500 0.00000 0.230 1.500 Cl 0.50000 0.50000 0.00000 0.080 1.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 4.901568336 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.18 2.01 9.6341 1 0 1 10.15 2.11 8.7151 1 1 0 11.46 1.10 7.7235 0 0 2 14.37 29.50 6.1625 2 0 0 15.33 2.30 5.7803 1 1 2 17.08 9.51 5.1913 1 2 1 18.42 43.29 4.8171 2 0 2 18.68 2.49 4.7511 1 0 3 20.38 17.12 4.3575 2 2 0 22.39 25.04 3.9703 3 0 1 22.82 6.31 3.8975 1 3 0 22.82 17.26 3.8975 3 1 0 23.65 4.82 3.7627 2 1 3 25.60 3.40 3.4796 1 3 2 26.71 77.29 3.3376 3 2 1 26.71 22.71 3.3376 2 3 1 27.25 42.35 3.2723 2 0 4 27.78 50.92 3.2114 3 0 3 29.81 12.53 2.9967 1 0 5 30.46 77.69 2.9348 4 1 1 30.94 16.72 2.8901 2 2 4 31.25 6.48 2.8619 4 0 2 31.41 6.78 2.8479 2 3 3 31.41 67.16 2.8479 3 2 3 32.49 33.46 2.7560 2 4 0 32.49 29.73 2.7560 4 2 0 32.64 50.72 2.7432 3 1 4 32.64 42.84 2.7432 1 3 4 32.94 15.83 2.7191 3 3 2 33.24 5.98 2.6950 2 1 5 33.24 37.45 2.6950 1 2 5 34.56 6.39 2.5957 4 2 2 34.70 10.37 2.5852 4 1 3 34.70 8.10 2.5852 1 4 3 34.85 12.92 2.5745 0 0 6 36.39 5.13 2.4692 3 0 5 36.93 2.01 2.4342 5 0 1 36.93 1.09 2.4342 3 4 1 37.20 1.36 2.4171 1 5 0 37.34 4.90 2.4085 4 0 4 37.87 4.91 2.3755 2 0 6 39.05 1.30 2.3068 1 5 2 39.82 11.82 2.2640 5 2 1 40.20 41.09 2.2433 4 2 4 40.20 3.99 2.2433 2 4 4 40.58 1.40 2.2234 4 3 3 40.58 8.52 2.2234 3 4 3 40.71 1.43 2.2165 2 2 6 41.44 1.22 2.1788 4 4 0 42.06 5.62 2.1483 4 1 5 42.06 14.99 2.1483 1 4 5 42.06 3.37 2.1482 3 1 6 42.78 1.22 2.1137 5 3 0 43.14 7.45 2.0969 4 4 2 43.26 22.32 2.0914 5 2 3 44.09 2.32 2.0542 6 0 0 44.21 1.70 2.0486 2 1 7 45.13 6.16 2.0090 6 1 1 45.94 3.97 1.9756 4 0 6 46.61 3.57 1.9488 6 2 0 46.61 19.43 1.9488 2 6 0 47.06 25.50 1.9309 0 0 8 47.17 5.21 1.9268 5 0 5 47.17 5.12 1.9268 4 3 5 47.17 3.41 1.9268 3 4 5 47.61 3.13 1.9101 5 4 1 47.61 2.90 1.9101 4 5 1 47.94 3.47 1.8976 4 4 4 48.16 1.52 1.8895 2 6 2 48.16 1.91 1.8895 6 2 2 48.27 1.08 1.8855 6 1 3 48.28 1.04 1.8852 1 1 8 48.38 3.71 1.8813 4 2 6 49.14 4.70 1.8541 3 5 4 49.14 4.01 1.8540 3 2 7 49.14 3.08 1.8540 2 3 7 49.57 2.93 1.8390 5 2 5 49.57 17.35 1.8390 2 5 5 49.99 1.82 1.8244 3 6 1 49.99 3.85 1.8244 6 3 1 50.63 6.81 1.8030 5 4 3 50.63 10.14 1.8030 4 5 3 51.47 9.86 1.7754 4 1 7 51.47 12.27 1.7754 1 4 7 51.79 1.53 1.7653 2 2 8 51.89 1.36 1.7622 5 1 6 51.89 1.73 1.7622 1 5 6 52.29 5.03 1.7494 7 0 1 52.50 9.08 1.7430 1 7 0 52.61 3.05 1.7398 2 6 4 52.91 4.31 1.7304 6 3 3 52.92 7.52 1.7302 3 1 8 52.92 5.34 1.7302 1 3 8 53.62 6.57 1.7092 4 6 0 53.62 2.12 1.7092 6 4 0 54.13 4.34 1.6943 6 1 5 55.13 17.88 1.6660 7 0 3 55.23 8.84 1.6631 4 4 6 55.92 3.18 1.6441 5 0 7 55.92 3.42 1.6441 3 4 7 56.13 1.36 1.6387 1 2 9 56.13 1.86 1.6387 2 1 9 56.31 4.78 1.6337 5 4 5 56.31 4.99 1.6337 4 5 5 56.32 4.06 1.6337 3 5 6 56.90 11.54 1.6184 7 3 0 57.39 1.83 1.6057 6 0 6 58.06 2.49 1.5887 7 1 4 58.06 2.49 1.5887 1 7 4 58.06 7.44 1.5886 2 5 7 58.06 5.71 1.5886 5 2 7 58.25 2.98 1.5840 7 3 2 58.35 1.16 1.5814 4 2 8 58.44 1.44 1.5791 3 6 5 58.44 4.33 1.5791 6 3 5 59.11 1.47 1.5629 6 4 4 59.11 10.19 1.5629 4 6 4 59.49 2.17 1.5538 2 6 6 60.05 1.55 1.5406 8 0 0 60.34 1.08 1.5338 3 2 9 60.52 3.44 1.5297 7 0 5 60.90 1.12 1.5213 7 4 1 60.90 1.17 1.5213 1 8 1 61.45 3.70 1.5088 5 6 3 62.20 1.78 1.4926 3 7 4 62.39 2.48 1.4884 4 1 9 62.39 1.62 1.4884 1 4 9 62.56 1.61 1.4847 7 2 5 63.39 2.76 1.4674 8 2 2 63.48 1.39 1.4655 4 7 3 64.21 1.75 1.4506 5 4 7 64.57 1.68 1.4433 1 7 6 64.92 1.80 1.4363 3 8 1 64.94 7.93 1.4360 3 1 10 64.94 7.37 1.4360 1 3 10 65.10 3.42 1.4328 7 5 0 65.20 10.92 1.4310 8 0 4 66.18 11.10 1.4120 6 3 7 66.36 1.50 1.4087 7 5 2 66.54 1.43 1.4053 5 6 5 67.16 1.13 1.3939 2 8 4 67.42 4.33 1.3890 8 3 3 68.04 1.33 1.3780 4 8 0 68.40 3.66 1.3716 2 6 8 68.48 2.15 1.3702 1 8 5 68.48 2.44 1.3701 7 3 6 68.84 2.50 1.3639 3 3 10 69.00 1.37 1.3611 1 9 0 69.09 2.22 1.3595 6 6 4 69.26 1.34 1.3566 8 4 2 70.05 3.02 1.3433 5 7 4 70.74 1.39 1.3319 2 9 1 70.74 3.55 1.3319 9 2 1 70.74 2.00 1.3319 6 7 1 70.92 5.07 1.3288 3 0 11 71.34 1.47 1.3220 8 0 6 72.12 1.71 1.3096 6 1 9 72.29 4.17 1.3071 3 8 5 72.63 2.16 1.3018 8 5 1 72.80 1.80 1.2992 3 9 0 72.81 1.60 1.2989 3 2 11 72.81 2.12 1.2989 2 3 11 72.88 2.08 1.2978 4 8 4 72.88 1.24 1.2978 8 4 4 73.14 1.22 1.2939 7 6 3 73.14 4.79 1.2939 9 2 3 73.15 6.46 1.2938 1 7 8 73.82 1.76 1.2836 5 6 7 74.00 1.78 1.2810 5 4 9 74.08 3.78 1.2798 4 6 8 74.68 1.21 1.2710 1 4 11 75.09 1.81 1.2651 6 6 6 75.44 5.15 1.2601 4 4 10 75.44 1.08 1.2601 2 0 12 76.35 1.55 1.2473 9 4 1 76.52 1.83 1.2450 7 7 0 76.86 1.50 1.2403 7 3 8 76.86 3.20 1.2403 3 7 8 77.44 1.51 1.2325 10 0 0 77.52 1.18 1.2314 9 3 4 77.86 1.25 1.2269 6 7 5 79.27 1.67 1.2086 2 10 0 79.36 1.08 1.2074 3 8 7 79.69 1.73 1.2033 8 5 5 80.19 1.09 1.1969 2 5 11 80.19 2.54 1.1969 5 2 11 81.17 6.20 1.1850 7 7 4 81.43 1.07 1.1819 2 8 8 83.31 2.32 1.1599 4 9 5 83.65 1.70 1.1561 1 7 10 83.82 1.52 1.1542 6 1 11 83.89 1.97 1.1534 10 2 4 84.13 1.16 1.1507 10 3 3 84.55 2.95 1.1460 4 6 10 84.70 1.64 1.1443 4 10 0 84.79 1.72 1.1434 5 9 4 84.79 1.44 1.1434 2 9 7 85.62 1.88 1.1345 4 5 11 85.62 3.09 1.1345 5 4 11 87.25 2.75 1.1174 3 7 10 87.40 1.35 1.1159 11 1 0 87.41 3.12 1.1157 6 3 11 87.81 1.89 1.1117 10 0 6 88.55 2.21 1.1043 3 8 9 88.65 3.94 1.1034 0 0 14 89.21 2.92 1.0979 7 0 11 89.28 2.47 1.0972 10 4 4 89.94 2.68 1.0908 8 0 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.