Penikisite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060270 Bowman M G, Downs R T, Yang H Acta Crystallographica E69 (2013) i4-i5 Penikisite, BaMg2Al2(PO4)3(OH)3, isostructural with bjarebyite Locality: Mayo Mining District, Yukon Territory, Canada _database_code_amcsd 0019754 CELL PARAMETERS: 8.9500 12.0000 4.9000 90.000 100.490 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Ba 0.54787 0.75000 0.74171 1.000 0.580 Mg 0.29439 -0.11139 0.20677 0.985 0.557 Mn 0.29439 -0.11139 0.20677 0.015 0.557 Al 0.09176 0.40084 0.12947 1.000 0.317 P 0.15736 0.75000 0.68481 1.000 0.369 P 0.33413 0.44282 0.70566 1.000 0.391 O 0.27909 0.75000 0.94710 1.000 0.568 O 0.23251 0.75000 0.43030 1.000 0.537 O 0.05983 0.64525 0.68500 1.000 0.625 O 0.36649 0.55738 0.60500 1.000 0.668 O 0.25965 0.45434 0.96970 1.000 0.640 O 0.22678 0.38012 0.47410 1.000 0.724 O 0.47653 0.37189 0.79010 1.000 0.648 Oh 0.12478 0.25000 0.00770 1.000 0.655 Oh 0.06100 0.55814 0.18910 1.000 0.536 H 0.13700 0.25000 -0.14700 1.000 2.369 H 0.04600 0.58500 0.32500 1.000 2.369 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 11 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 12.50278379 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.05 63.27 8.8004 1 0 0 14.76 17.61 6.0000 0 2 0 17.89 37.41 4.9574 1 2 0 19.32 7.67 4.5931 -1 0 1 19.86 68.88 4.4712 0 1 1 20.71 11.98 4.2896 -1 1 1 21.51 19.26 4.1312 2 1 0 22.60 2.00 3.9352 1 0 1 23.68 1.14 3.7568 0 2 1 23.80 1.37 3.7392 1 1 1 24.44 9.83 3.6415 1 3 0 25.10 29.03 3.5483 2 2 0 25.90 11.26 3.4402 -2 1 1 27.10 12.31 3.2906 1 2 1 28.98 55.19 3.0813 -2 2 1 29.01 100.00 3.0776 0 3 1 29.61 55.89 3.0165 -1 3 1 29.78 2.27 3.0000 0 4 0 30.19 16.04 2.9598 2 3 0 30.82 51.93 2.9007 2 1 1 31.39 24.38 2.8496 3 1 0 31.51 21.44 2.8395 1 4 0 31.90 36.80 2.8052 1 3 1 32.72 3.24 2.7367 -3 0 1 33.49 40.65 2.6757 2 2 1 33.59 39.10 2.6682 -3 1 1 34.02 47.24 2.6354 3 2 0 35.75 1.08 2.5117 -1 4 1 36.07 9.43 2.4899 -3 2 1 36.24 2.44 2.4787 2 4 0 36.85 24.08 2.4394 -1 0 2 37.33 20.63 2.4091 0 0 2 37.56 5.66 2.3946 2 3 1 37.70 3.08 2.3858 1 4 1 38.04 18.59 2.3655 3 3 0 38.10 1.71 2.3619 0 1 2 38.74 2.77 2.3247 3 0 1 38.90 1.87 2.3154 1 5 0 39.13 11.41 2.3023 -2 4 1 39.23 7.34 2.2965 -2 0 2 39.48 2.96 2.2822 3 1 1 39.89 3.26 2.2598 -1 2 2 39.97 18.15 2.2556 -2 1 2 40.34 5.23 2.2356 0 2 2 41.74 14.90 2.1640 4 1 0 41.92 1.14 2.1551 -4 0 1 42.06 5.49 2.1482 0 5 1 42.13 2.16 2.1448 -2 2 2 42.50 34.66 2.1271 -1 5 1 42.70 1.03 2.1176 2 4 1 42.92 7.56 2.1070 2 5 0 43.13 6.32 2.0974 3 4 0 43.41 16.13 2.0844 1 2 2 43.83 2.12 2.0656 4 2 0 44.09 4.68 2.0542 -3 0 2 44.20 6.23 2.0490 1 5 1 44.68 13.63 2.0282 -4 2 1 44.76 7.27 2.0247 -3 1 2 44.83 10.92 2.0218 -3 4 1 45.11 3.26 2.0099 3 3 1 45.34 26.95 2.0000 0 6 0 45.46 3.40 1.9954 -2 5 1 45.55 4.66 1.9916 -2 3 2 46.13 10.19 1.9676 2 0 2 46.57 3.84 1.9503 1 6 0 46.74 4.56 1.9434 -3 2 2 46.75 5.55 1.9430 1 3 2 46.79 6.36 1.9416 2 1 2 47.14 3.02 1.9277 4 3 0 47.95 5.23 1.8972 -4 3 1 48.07 1.17 1.8927 -1 4 2 48.46 1.04 1.8784 0 4 2 48.52 1.34 1.8764 4 0 1 48.65 5.18 1.8715 2 5 1 48.70 10.18 1.8696 2 2 2 49.04 2.75 1.8575 3 5 0 49.61 5.98 1.8375 3 4 1 49.72 3.22 1.8337 -1 6 1 49.91 1.47 1.8273 -3 3 2 50.02 4.79 1.8236 -2 4 2 50.59 5.50 1.8044 -3 5 1 50.85 3.31 1.7955 -4 0 2 51.00 1.30 1.7909 4 2 1 51.14 7.14 1.7860 1 4 2 51.46 7.68 1.7757 -4 1 2 51.95 4.21 1.7601 5 0 0 51.96 1.89 1.7597 -5 0 1 52.27 5.40 1.7503 -4 4 1 52.55 4.74 1.7415 5 1 0 53.25 4.03 1.7201 -4 2 2 53.43 1.34 1.7149 3 0 2 53.57 1.62 1.7108 -1 5 2 54.02 2.08 1.6976 3 1 2 54.11 2.33 1.6949 -3 4 2 54.33 1.85 1.6886 -5 2 1 54.99 12.63 1.6698 3 5 1 55.37 8.10 1.6593 -2 5 2 55.75 7.08 1.6489 3 2 2 55.88 1.84 1.6453 2 4 2 56.42 1.79 1.6308 1 5 2 56.89 2.65 1.6184 -1 1 3 57.02 6.98 1.6151 0 7 1 57.03 4.92 1.6147 -3 6 1 57.18 4.32 1.6110 5 3 0 57.38 1.35 1.6058 -2 0 3 57.47 1.97 1.6035 -4 5 1 57.97 9.29 1.5909 4 4 1 58.75 1.11 1.5716 1 7 1 59.06 11.77 1.5640 5 0 1 59.21 2.26 1.5606 -3 5 2 59.60 4.21 1.5512 -2 2 3 59.65 2.14 1.5501 -5 1 2 59.79 7.26 1.5466 -1 6 2 60.05 1.36 1.5406 -4 4 2 60.13 4.75 1.5388 0 6 2 60.88 3.14 1.5216 2 5 2 60.99 1.59 1.5191 1 1 3 61.01 3.79 1.5187 -3 1 3 61.04 1.12 1.5181 5 4 0 61.05 8.62 1.5179 -5 4 1 61.13 3.16 1.5161 3 6 1 61.25 1.42 1.5134 5 2 1 61.30 6.12 1.5121 -1 3 3 61.85 3.35 1.5000 0 8 0 62.10 1.80 1.4947 4 0 2 62.30 13.45 1.4904 0 3 3 62.31 3.43 1.4902 -2 3 3 62.37 3.50 1.4888 3 4 2 62.45 7.00 1.4871 2 7 1 62.47 1.11 1.4868 1 6 2 62.60 1.20 1.4839 1 2 3 62.62 5.74 1.4835 -3 2 3 62.63 2.36 1.4832 4 1 2 62.77 4.53 1.4803 -6 0 1 62.78 10.52 1.4801 3 7 0 62.85 1.23 1.4787 1 8 0 63.91 1.50 1.4566 5 3 1 63.94 14.51 1.4560 -5 3 2 63.95 3.11 1.4559 6 1 0 64.10 5.91 1.4528 -3 7 1 65.09 1.70 1.4330 -3 6 2 65.23 1.01 1.4302 1 3 3 65.38 1.66 1.4273 2 0 3 65.77 1.04 1.4198 2 8 0 65.80 1.64 1.4193 5 5 0 65.90 5.19 1.4173 2 1 3 65.98 3.87 1.4159 0 4 3 66.68 2.15 1.4026 2 6 2 66.74 2.73 1.4016 1 8 1 66.82 3.95 1.4001 4 3 2 67.54 3.21 1.3868 5 4 1 67.57 3.34 1.3863 -5 4 2 67.69 3.76 1.3841 -2 8 1 68.09 1.44 1.3771 6 3 0 68.85 5.15 1.3637 -3 4 3 69.09 3.13 1.3595 -6 1 2 69.21 1.18 1.3575 1 7 2 69.51 2.61 1.3523 4 7 0 70.20 4.93 1.3407 2 8 1 70.51 5.02 1.3355 3 8 0 70.56 1.30 1.3348 0 5 3 71.40 3.12 1.3211 -5 6 1 71.71 1.82 1.3162 -3 7 2 71.98 1.53 1.3120 5 0 2 72.42 2.47 1.3050 6 2 1 72.47 2.22 1.3042 5 1 2 73.09 1.95 1.2947 -6 3 2 73.33 3.01 1.2910 1 5 3 73.35 1.68 1.2908 -3 5 3 73.50 1.58 1.2885 -4 4 3 73.73 2.04 1.2850 0 9 1 74.00 1.55 1.2809 -5 2 3 74.03 1.03 1.2805 -1 9 1 74.22 1.37 1.2778 -1 8 2 74.34 1.77 1.2760 2 9 0 74.52 1.37 1.2733 0 8 2 74.89 1.04 1.2680 6 3 1 76.05 2.61 1.2515 6 5 0 76.40 1.26 1.2467 -7 2 1 76.40 4.62 1.2466 5 3 2 76.42 1.46 1.2464 3 3 3 76.64 2.37 1.2434 1 8 2 76.89 2.75 1.2399 -4 7 2 76.93 1.19 1.2394 4 8 0 77.47 8.17 1.2320 5 6 1 77.59 1.96 1.2305 7 2 0 77.77 2.76 1.2281 5 7 0 77.87 1.17 1.2268 2 5 3 77.89 2.51 1.2264 -4 5 3 78.10 5.14 1.2237 -1 0 4 78.71 1.06 1.2157 -3 6 3 78.89 1.07 1.2135 -2 1 4 79.05 1.08 1.2114 -3 8 2 79.59 1.03 1.2045 0 0 4 79.83 4.77 1.2014 -5 4 3 79.95 2.33 1.2000 0 10 0 80.00 1.31 1.1994 7 3 0 80.15 1.03 1.1975 4 0 3 80.19 2.11 1.1970 -6 0 3 80.52 3.38 1.1929 2 8 2 80.77 2.82 1.1898 -6 6 1 80.84 1.69 1.1890 1 10 0 80.98 1.26 1.1873 -3 1 4 81.37 3.12 1.1825 -1 7 3 81.50 1.31 1.1810 0 2 4 82.10 1.15 1.1739 -6 2 3 82.18 1.28 1.1730 -7 4 1 83.14 1.36 1.1618 2 6 3 83.34 1.20 1.1595 7 4 0 83.74 2.70 1.1551 -5 7 2 83.91 1.74 1.1531 -2 9 2 84.08 1.47 1.1512 5 5 2 84.10 2.84 1.1510 3 5 3 84.70 1.06 1.1443 7 2 1 84.79 2.22 1.1434 -3 3 4 84.82 2.59 1.1430 -4 1 4 85.08 1.82 1.1403 4 9 0 86.13 1.33 1.1290 3 8 2 86.45 3.29 1.1256 -7 5 1 87.08 1.90 1.1192 7 3 1 87.15 1.07 1.1184 -3 9 2 87.21 1.28 1.1178 0 4 4 87.62 1.18 1.1137 7 5 0 89.31 2.01 1.0969 2 7 3 89.38 2.80 1.0962 -2 8 3 89.46 2.97 1.0955 8 1 0 89.73 2.52 1.0928 2 2 4 89.86 1.09 1.0915 5 0 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.