Piemontite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061119 Dollase W A American Mineralogist 54 (1969) 710-717 Crystal structure and cation ordering of piemontite CELL PARAMETERS: 8.8600 5.6628 10.1550 90.000 115.486 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.75740 0.75000 0.15330 1.000 0.770 Ca 0.59790 0.75000 0.42500 0.870 0.810 Sr 0.59790 0.75000 0.42500 0.130 0.810 Si 0.34100 0.75000 0.04480 1.000 0.520 Si 0.68460 0.25000 0.27450 1.000 0.510 Si 0.18550 0.75000 0.31970 1.000 0.350 Al 0.00000 0.00000 0.00000 0.800 0.470 Mn 0.00000 0.00000 0.00000 0.140 0.470 Fe 0.00000 0.00000 0.00000 0.060 0.470 Al 0.00000 0.00000 0.50000 1.000 0.560 Mn 0.29570 0.25000 0.22160 0.580 0.390 Fe 0.29570 0.25000 0.22160 0.250 0.390 Al 0.29570 0.25000 0.22160 0.170 0.390 O 0.23300 0.99120 0.03560 1.000 0.810 O 0.30580 0.97950 0.35500 1.000 0.800 O 0.79630 0.01630 0.33780 1.000 0.810 O 0.05880 0.25000 0.13180 1.000 0.590 O 0.04240 0.75000 0.14730 1.000 0.700 O 0.06860 0.75000 0.40910 1.000 0.620 O 0.51450 0.75000 0.18050 1.000 0.800 O 0.52760 0.25000 0.31400 1.000 0.920 O 0.62080 0.25000 0.09860 1.000 0.990 O 0.08680 0.25000 0.43300 1.000 0.600 H 0.04000 0.25000 0.36000 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 10.14099389 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.65 1.04 9.1668 0 0 1 11.06 2.91 7.9978 1 0 0 11.12 8.10 7.9567 -1 0 1 17.68 26.32 5.0151 -1 0 2 19.20 3.49 4.6216 1 1 0 19.24 2.57 4.6136 -1 1 1 22.23 13.06 3.9989 2 0 0 22.35 19.63 3.9783 -2 0 2 23.62 4.35 3.7674 1 1 1 23.70 1.31 3.7544 -1 1 2 25.53 34.80 3.4891 -2 1 1 26.24 9.24 3.3960 1 0 2 27.92 9.35 3.1958 2 0 1 29.23 3.03 3.0556 0 0 3 30.63 1.24 2.9187 -3 0 1 30.70 13.62 2.9127 -3 0 2 30.70 1.74 2.9124 1 1 2 30.81 100.00 2.9024 -1 1 3 31.60 38.88 2.8314 0 2 0 32.16 7.15 2.7832 2 1 1 32.33 2.31 2.7693 -2 1 3 33.32 29.78 2.6891 0 1 3 33.58 22.74 2.6691 1 2 0 33.62 15.91 2.6659 3 0 0 34.57 44.82 2.5944 -3 1 1 34.63 2.01 2.5901 -3 1 2 35.58 18.84 2.5231 2 0 2 35.82 2.95 2.5072 -1 0 4 36.44 8.68 2.4656 -1 2 2 37.33 22.27 2.4088 0 2 2 37.44 27.44 2.4018 -3 1 3 37.71 2.94 2.3857 -2 2 1 39.05 10.31 2.3068 -2 2 2 39.08 1.51 2.3047 2 1 2 39.18 5.19 2.2994 1 1 3 39.29 4.68 2.2928 -2 1 4 39.30 2.40 2.2927 -3 0 4 39.30 2.65 2.2925 -1 1 4 41.61 7.28 2.1705 -1 2 3 41.90 16.72 2.1562 -4 0 1 42.03 2.13 2.1498 -4 0 3 42.56 1.59 2.1243 0 1 4 42.66 17.60 2.1193 2 2 1 42.79 17.52 2.1131 -2 2 3 43.58 15.30 2.0768 0 2 3 44.39 6.46 2.0410 2 0 3 44.59 1.76 2.0323 -3 2 1 45.36 5.06 1.9995 4 0 0 45.77 1.01 1.9824 -1 0 5 46.50 1.04 1.9531 -3 0 5 47.35 3.70 1.9201 2 1 3 48.32 10.36 1.8837 2 2 2 48.49 12.49 1.8772 -2 2 4 48.50 5.33 1.8770 -1 2 4 48.53 3.43 1.8759 1 1 4 48.66 2.86 1.8711 -1 1 5 49.05 3.47 1.8572 3 1 2 49.62 1.75 1.8371 1 3 0 51.06 1.24 1.7887 3 2 1 51.29 2.13 1.7813 0 2 4 51.80 5.15 1.7649 -5 0 2 52.45 2.62 1.7446 -4 2 2 52.46 1.71 1.7442 0 1 5 52.71 4.30 1.7365 -2 3 1 53.77 5.53 1.7048 -4 1 5 54.28 3.16 1.6901 -2 0 6 54.46 1.86 1.6849 -5 1 2 54.52 1.46 1.6830 -5 1 3 54.92 3.21 1.6717 -3 0 6 55.78 11.16 1.6480 -1 3 3 56.08 1.29 1.6399 1 0 5 56.23 10.88 1.6360 -1 0 6 56.33 2.96 1.6333 4 2 0 56.36 11.00 1.6325 -5 1 1 56.54 16.34 1.6276 -4 2 4 56.56 1.15 1.6272 -5 1 4 56.56 5.77 1.6271 1 2 4 56.59 2.32 1.6264 2 1 4 56.63 1.14 1.6253 2 3 1 56.85 1.54 1.6195 -2 1 6 57.03 5.37 1.6149 3 2 2 57.38 4.77 1.6059 0 3 3 58.11 10.77 1.5874 -4 0 6 58.21 9.78 1.5850 -3 3 1 58.24 1.14 1.5840 -3 3 2 58.60 6.40 1.5752 1 1 5 60.11 2.92 1.5393 5 1 0 60.17 4.38 1.5379 -3 3 3 60.17 6.17 1.5379 4 1 2 61.33 2.17 1.5117 -4 2 5 62.94 1.26 1.4766 -6 0 3 63.72 1.14 1.4605 -5 2 1 63.90 9.89 1.4568 -5 2 4 63.92 4.18 1.4563 -6 0 4 63.93 3.36 1.4562 2 2 4 63.96 1.44 1.4556 3 0 4 64.18 4.74 1.4512 -2 2 6 64.76 6.61 1.4395 -3 2 6 65.92 1.07 1.4169 4 0 3 65.99 20.95 1.4157 0 4 0 66.70 1.43 1.4023 -3 1 7 66.71 4.69 1.4022 2 1 5 66.99 1.18 1.3969 -2 1 7 67.22 2.29 1.3927 5 2 0 67.28 13.69 1.3916 4 2 2 67.66 1.03 1.3847 -4 2 6 68.55 1.45 1.3689 1 3 4 68.68 1.11 1.3666 -6 1 1 68.71 1.25 1.3662 -4 1 7 69.97 3.17 1.3446 0 2 6 70.16 1.87 1.3413 5 0 2 72.15 1.29 1.3093 -6 2 3 72.75 1.25 1.2999 -5 2 6 72.87 1.84 1.2980 -4 3 5 72.93 3.89 1.2972 -6 2 2 73.06 3.58 1.2951 -6 2 4 73.45 1.03 1.2892 -5 3 2 74.35 1.51 1.2759 3 0 5 74.35 1.58 1.2759 0 1 7 74.52 1.63 1.2733 -3 4 2 74.79 2.58 1.2694 -3 0 8 74.95 3.62 1.2671 4 2 3 75.08 5.24 1.2652 -5 3 1 75.34 1.46 1.2615 4 0 4 75.38 1.23 1.2609 -6 2 1 75.58 1.15 1.2581 2 0 6 75.66 3.87 1.2570 -6 2 5 75.90 1.02 1.2536 -2 0 8 76.13 2.30 1.2503 3 4 0 77.03 2.79 1.2380 1 3 5 77.28 4.01 1.2346 2 4 2 78.36 1.30 1.2203 5 3 0 78.41 2.25 1.2196 4 3 2 79.23 2.85 1.2090 -6 1 7 79.58 1.04 1.2046 -3 4 4 80.87 1.50 1.1886 0 2 7 81.30 2.19 1.1834 -4 4 1 84.32 2.28 1.1485 2 3 5 84.52 1.56 1.1463 -6 0 8 86.70 1.51 1.1231 0 1 8 87.00 1.83 1.1200 7 1 0 87.54 2.14 1.1144 -7 1 7 87.71 1.74 1.1127 -5 2 8 87.74 1.56 1.1124 -1 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.