Pumpellyite-(Mg) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120172 Hamada M, Akasaka M, Seto S, Makino K American Mineralogist 95 (2010) 1294-1304 Crystal chemistry of chromian pumpellyite from Osayama, Okayama Prefecture, Japan Locality: Osayama ultramafic body, Okayama, Japan Sample: ocp1211 _database_code_amcsd 0017597 CELL PARAMETERS: 19.1640 5.9330 8.8270 90.000 97.560 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.33945 0.50000 0.25010 1.000 1.129 Ca 0.15449 0.50000 0.19087 1.000 1.429 Mg 0.25000 0.25000 0.50000 0.470 1.113 Mn 0.25000 0.25000 0.50000 0.010 1.113 Fe 0.25000 0.25000 0.50000 0.100 1.113 Cr 0.25000 0.25000 0.50000 0.040 1.113 Al 0.25000 0.25000 0.50000 0.380 1.113 Al 0.49561 0.24602 0.25485 0.990 0.695 Ti 0.49561 0.24602 0.25485 0.010 0.695 Si 0.08985 0.00000 0.05072 1.000 0.892 Si 0.24752 0.00000 0.16555 1.000 0.940 Si 0.40308 0.00000 0.46562 1.000 0.861 O 0.07094 0.22530 0.13720 1.000 1.224 O 0.24570 0.23170 0.26590 1.000 1.153 O 0.41746 0.22360 0.36690 1.000 1.200 O 0.44478 0.50000 0.13060 1.000 0.900 Oh 0.45770 0.00000 0.13250 1.000 1.161 O 0.04494 0.50000 0.37020 1.000 1.003 Oh 0.03330 0.00000 0.36770 1.000 1.176 O 0.17540 0.00000 0.03560 1.000 1.271 O 0.17610 0.50000 0.47790 1.000 1.232 O 0.31310 0.00000 0.06640 1.000 1.603 O 0.18520 0.00000 0.49710 1.000 1.311 H 0.03500 0.00000 0.47920 1.000 3.948 H 0.36200 0.00000 0.11800 1.000 3.948 H 0.13380 0.00000 0.47100 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 17 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 6.629770972 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.11 3.18 8.7503 0 0 1 12.82 1.33 6.9043 -2 0 1 14.64 3.60 6.0512 2 0 1 18.32 7.88 4.8418 -1 1 1 18.68 11.27 4.7494 4 0 0 19.00 42.76 4.6715 1 1 1 20.06 3.54 4.4254 -4 0 1 20.30 9.22 4.3751 0 0 2 21.21 3.34 4.1888 -2 0 2 22.07 5.08 4.0272 -3 1 1 22.44 2.53 3.9614 4 0 1 23.48 32.59 3.7890 2 0 2 23.73 3.64 3.7488 3 1 1 25.23 3.02 3.5299 -1 1 2 25.81 6.82 3.4521 -4 0 2 26.22 3.56 3.3984 1 1 2 27.65 1.43 3.2260 -3 1 2 28.18 1.26 3.1662 6 0 0 28.62 4.70 3.1185 -5 1 1 28.69 1.07 3.1112 -6 0 1 29.52 11.51 3.0256 4 0 2 30.13 25.98 2.9665 0 2 0 30.32 6.45 2.9477 3 1 2 30.65 17.46 2.9168 0 0 3 30.80 100.00 2.9031 5 1 1 30.86 14.19 2.8973 -2 0 3 31.60 7.56 2.8316 2 2 0 31.85 10.23 2.8094 0 2 1 32.66 35.74 2.7421 -6 0 2 32.80 4.68 2.7309 -5 1 2 32.86 6.99 2.7256 -2 2 1 33.30 2.75 2.6907 2 0 3 33.65 7.06 2.6636 2 2 1 34.02 43.92 2.6355 -1 1 3 35.16 3.42 2.5526 1 1 3 35.69 42.03 2.5160 4 2 0 36.46 3.74 2.4641 -4 2 1 36.58 3.98 2.4563 5 1 2 36.60 11.69 2.4553 0 2 2 36.63 29.69 2.4532 -7 1 1 37.14 2.97 2.4209 -2 2 2 37.93 2.10 2.3720 -8 0 1 38.54 21.95 2.3358 2 2 2 38.74 13.59 2.3241 3 1 3 39.09 1.05 2.3044 7 1 1 39.43 8.92 2.2853 -5 1 3 40.08 5.28 2.2499 -4 2 2 40.78 23.34 2.2127 -8 0 2 41.11 9.10 2.1959 -2 0 4 41.27 4.61 2.1876 0 0 4 41.72 13.74 2.1648 6 2 0 42.09 3.90 2.1470 -6 2 1 42.69 21.42 2.1182 4 2 2 43.20 6.09 2.0944 -4 0 4 43.51 4.87 2.0798 0 2 3 43.66 4.79 2.0730 2 0 4 43.67 3.08 2.0727 -2 2 3 43.77 3.76 2.0681 -1 1 4 43.98 1.38 2.0587 6 2 1 44.28 1.53 2.0456 5 1 3 45.02 9.33 2.0136 -6 2 2 45.20 4.18 2.0061 -7 1 3 47.30 5.28 1.9219 -6 0 4 47.52 3.72 1.9136 1 3 1 47.69 1.41 1.9070 -5 1 4 47.88 2.34 1.8997 10 0 0 48.16 1.32 1.8893 9 1 1 48.27 4.34 1.8854 3 1 4 48.57 6.48 1.8744 6 2 2 48.96 1.33 1.8604 -3 3 1 49.15 12.89 1.8539 8 2 0 49.18 1.89 1.8526 -8 2 1 49.46 2.45 1.8427 4 2 3 50.17 1.05 1.8184 -6 2 3 52.47 5.14 1.7439 -7 1 4 52.82 1.87 1.7333 8 0 3 53.28 5.91 1.7193 5 1 4 53.56 8.28 1.7109 -4 2 4 53.93 8.28 1.7002 5 3 1 53.96 1.14 1.6992 2 2 4 53.99 3.84 1.6983 6 0 4 54.03 1.55 1.6973 -10 0 3 54.78 3.73 1.6757 -3 1 5 55.05 6.82 1.6682 -11 1 1 55.19 5.93 1.6644 10 0 2 56.03 11.81 1.6412 -1 3 3 57.62 2.41 1.5998 10 2 0 57.74 40.16 1.5967 4 2 4 57.80 1.02 1.5951 5 3 2 57.84 3.15 1.5943 -7 3 1 58.28 12.99 1.5831 12 0 0 58.56 1.21 1.5762 4 0 5 58.75 2.56 1.5717 -9 1 4 59.26 16.73 1.5593 -10 2 2 59.35 1.22 1.5572 3 3 3 59.42 1.42 1.5556 -12 0 2 59.85 3.33 1.5453 -5 3 3 59.92 2.88 1.5438 10 2 1 61.14 1.01 1.5157 -7 1 5 61.15 2.10 1.5155 -2 2 5 61.27 6.41 1.5128 8 0 4 61.52 1.15 1.5073 0 2 5 61.67 2.01 1.5039 10 0 3 62.23 18.38 1.4919 -8 2 4 62.50 3.64 1.4861 -4 2 5 62.63 27.01 1.4833 0 4 0 64.16 8.81 1.4515 10 2 2 65.26 1.14 1.4298 -13 1 1 66.08 2.36 1.4139 2 0 6 66.56 2.88 1.4048 -12 2 1 66.70 1.19 1.4022 3 3 4 67.03 1.63 1.3963 -6 0 6 67.86 1.87 1.3812 2 4 2 68.43 5.32 1.3710 -12 0 4 68.54 1.08 1.3691 11 1 3 69.78 1.33 1.3477 8 2 4 69.92 2.36 1.3454 -13 1 3 70.04 1.01 1.3433 -8 2 5 70.18 2.15 1.3410 -7 3 4 70.87 2.39 1.3297 5 3 4 71.34 1.90 1.3221 0 4 3 71.45 1.89 1.3203 -2 4 3 71.61 5.60 1.3177 -2 2 6 72.15 2.94 1.3093 -3 3 5 72.38 3.05 1.3057 -11 3 1 72.44 5.90 1.3046 -6 4 2 72.63 6.75 1.3017 -4 2 6 73.55 1.12 1.2876 -11 1 5 74.32 1.59 1.2763 2 2 6 75.38 1.01 1.2610 -2 0 7 75.51 1.02 1.2590 3 3 5 75.60 1.24 1.2578 -9 3 4 76.02 1.99 1.2519 -10 2 5 76.13 3.79 1.2503 14 0 2 76.24 1.76 1.2489 -15 1 1 76.90 2.45 1.2398 9 1 5 77.33 2.62 1.2340 14 2 0 77.47 3.28 1.2320 -8 4 2 77.80 1.55 1.2277 0 4 4 79.00 1.46 1.2120 8 2 5 79.12 1.29 1.2104 -4 4 4 82.07 1.01 1.1742 -6 4 4 83.88 1.06 1.1535 15 1 2 85.80 1.94 1.1325 -13 3 3 86.29 1.02 1.1273 2 2 7 86.94 1.08 1.1206 10 2 5 87.22 4.13 1.1177 5 5 1 87.27 1.10 1.1172 6 4 4 88.24 1.47 1.1073 10 4 2 88.75 3.22 1.1023 16 2 0 88.94 1.09 1.1004 -1 5 3 89.20 1.07 1.0979 -4 0 8 89.72 1.06 1.0930 8 2 6 89.95 1.64 1.0907 15 1 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.