Pentagonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R120136 Evans H T American Mineralogist 58 (1973) 412-424 The crystal structures of cavansite and pentagonite _database_code_amcsd 0000317 CELL PARAMETERS: 10.3900 14.1020 9.0050 90.000 90.000 90.000 SPACE GROUP: Ccm2_1 ATOM X Y Z OCCUPANCY ISO(B) Si 0.12720 0.20620 0.08710 1.000 1.114 Si 0.12320 0.20740 0.42650 1.000 0.851 Ca 0.24030 0.00000 0.26740 1.000 1.408 V -0.02240 0.00000 0.05530 1.000 1.393 O 0.12310 0.09270 0.08420 1.000 1.467 O 0.12010 0.09340 0.43580 1.000 1.158 O 0.25320 0.24680 0.01150 1.000 1.833 O 0.00360 0.25400 0.00750 1.000 1.688 O 0.12290 0.24550 0.25730 1.000 1.606 O -0.08870 0.00000 0.21360 1.000 2.599 Wa 0.39680 0.11880 0.24250 1.000 4.085 Wa 0.62500 0.00000 -0.00350 1.000 4.912 Wa 0.35300 0.00000 -0.09600 1.000 5.953 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 12 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 9.765133990 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.58 100.00 8.3648 1 1 0 12.55 3.12 7.0510 0 2 0 14.45 85.26 6.1286 1 1 1 17.07 1.51 5.1950 2 0 0 19.72 23.28 4.5025 0 0 2 19.73 24.73 4.4999 2 0 1 22.43 36.67 3.9646 1 1 2 23.00 6.27 3.8676 1 3 1 23.44 9.93 3.7948 0 2 2 23.45 29.81 3.7932 2 2 1 25.26 47.27 3.5255 0 4 0 26.19 9.75 3.4024 2 0 2 28.33 2.79 3.1508 3 1 1 28.77 13.70 3.1031 1 3 2 29.14 20.08 3.0643 2 2 2 32.10 17.53 2.7883 3 3 0 32.25 7.37 2.7758 0 4 2 32.26 11.44 2.7752 2 4 1 32.91 9.08 2.7219 1 5 0 33.65 28.57 2.6635 3 3 1 34.42 1.15 2.6055 1 5 1 34.51 31.46 2.5990 2 0 3 34.53 8.89 2.5975 4 0 0 35.99 2.43 2.4957 4 0 1 36.56 14.52 2.4581 1 3 3 36.71 10.89 2.4482 2 4 2 36.86 2.28 2.4386 2 2 3 36.88 3.82 2.4374 4 2 0 37.96 14.79 2.3705 3 3 2 38.26 2.27 2.3527 4 2 1 38.65 2.96 2.3293 1 5 2 40.05 4.40 2.2513 0 0 4 40.27 5.55 2.2395 3 1 3 41.54 2.74 2.1739 1 1 4 42.16 5.09 2.1435 4 2 2 42.54 5.48 2.1252 3 5 1 43.25 2.25 2.0920 2 4 3 43.26 3.36 2.0912 4 4 0 43.44 1.84 2.0833 2 6 1 45.52 4.02 1.9927 1 3 4 45.77 1.00 1.9823 2 2 4 45.88 1.87 1.9777 1 7 0 46.14 1.83 1.9672 3 5 2 46.99 4.34 1.9338 2 6 2 47.86 2.84 1.9006 5 3 0 47.95 3.97 1.8974 0 4 4 47.97 1.52 1.8966 4 4 2 48.98 3.07 1.8596 5 3 1 50.40 1.05 1.8108 1 7 2 51.72 3.65 1.7676 3 5 3 51.87 3.50 1.7628 0 8 0 51.93 3.79 1.7607 1 1 5 52.24 4.04 1.7510 5 3 2 52.51 1.03 1.7428 4 6 0 52.55 6.32 1.7414 3 7 0 53.60 3.77 1.7097 3 7 1 53.88 1.55 1.7016 2 0 5 53.89 3.57 1.7012 4 0 4 53.92 1.65 1.7005 6 0 1 54.07 3.54 1.6961 5 1 3 55.56 2.71 1.6542 2 2 5 55.57 1.45 1.6538 4 2 4 55.59 2.26 1.6531 6 2 1 55.65 8.08 1.6515 1 7 3 56.63 1.97 1.6253 4 6 2 56.67 3.74 1.6241 3 7 2 56.98 1.49 1.6163 6 0 2 58.60 1.48 1.5754 6 2 2 59.02 1.49 1.5652 2 8 2 59.68 1.13 1.5494 1 9 0 60.42 3.60 1.5322 4 4 4 60.44 1.18 1.5316 6 4 1 60.65 1.68 1.5269 1 9 1 61.04 1.43 1.5181 5 1 4 61.27 3.11 1.5129 3 3 5 61.57 1.69 1.5063 3 7 3 61.82 2.80 1.5008 0 0 6 61.86 5.35 1.5000 6 0 3 62.51 1.11 1.4858 1 7 4 62.91 1.01 1.4772 1 1 6 63.50 1.16 1.4651 1 9 2 63.68 2.05 1.4613 5 5 3 63.80 1.09 1.4589 2 8 3 63.81 1.42 1.4586 4 8 0 63.91 1.72 1.4567 7 1 1 64.41 2.95 1.4464 5 7 0 65.34 1.38 1.4281 5 7 1 66.28 2.06 1.4102 0 10 0 67.48 2.98 1.3879 0 8 4 67.50 2.35 1.3876 4 8 2 68.09 1.02 1.3771 5 7 2 71.83 1.54 1.3143 1 5 6 72.77 2.69 1.2995 4 0 6 72.82 3.17 1.2988 8 0 0 74.20 4.82 1.2780 4 2 6 76.02 1.30 1.2519 3 7 5 76.92 3.45 1.2395 2 10 3 78.48 1.02 1.2187 8 4 0 80.30 1.09 1.1956 1 7 6 80.36 2.15 1.1949 4 10 2 83.76 1.06 1.1548 5 9 3 84.95 1.11 1.1417 7 1 5 85.36 1.60 1.1373 4 6 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.