Betpakdalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060242 Cooper M A, Hawthorne F C The Canadian Mineralogist 37 (1999) 61-66 The crystal structure of betpakdalite, and a new chemical formula: {Mg(H2O)6}Ca2(H2O)13[Mo8As2Fe3O36(OH)](H2O)4 CELL PARAMETERS: 19.4000 11.0430 15.1760 90.000 131.327 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Mo 0.21480 -0.16070 0.19391 1.000 0.640 Mo 0.37106 0.00000 0.19692 1.000 0.624 Mo 0.37566 0.00000 0.42461 1.000 0.947 As -0.13451 0.00000 0.05884 1.000 0.655 Fe 0.75000 0.75000 0.00000 1.000 0.876 Fe 0.00000 0.00000 0.00000 1.000 0.940 Mg 0.50000 0.00000 0.00000 1.000 1.769 Ca 0.15590 -0.17680 0.48800 0.500 2.606 O 0.21260 0.00000 0.09260 1.000 0.742 O 0.23750 0.00000 0.28520 1.000 0.908 O 0.34230 -0.12490 0.10220 1.000 1.208 O 0.35050 -0.11370 0.28690 1.000 1.066 O 0.21840 -0.25460 0.10120 1.000 1.208 O 0.09470 -0.12790 0.10070 1.000 1.216 O 0.15130 -0.12430 -0.10560 1.000 1.366 O 0.02850 0.00000 -0.10660 1.000 1.350 O 0.37080 -0.12290 0.48890 1.000 1.840 O 0.48730 0.00000 0.29260 0.500 1.390 OH 0.48730 0.00000 0.29260 0.500 1.390 O 0.23460 -0.26080 0.29400 1.000 1.555 O 0.50000 0.01400 0.50000 0.500 1.484 Wa 0.46570 -0.13470 0.05860 1.000 3.814 Wa 0.62940 0.00000 0.16500 1.000 3.135 Wa -0.20770 0.00000 0.22160 1.000 3.198 Wa 0.12770 -0.05040 0.33900 0.500 2.906 Wa -0.10560 -0.03000 0.46440 0.500 5.511 Wa -0.29510 -0.04190 0.40390 0.500 2.519 Wa -0.23350 -0.20010 0.50280 0.500 3.040 Wa 0.47980 -0.30680 0.35440 1.000 9.585 Wa 0.05690 -0.23070 0.25970 0.500 4.240 Wa 0.41700 -0.20000 0.70200 0.250 3.900 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 10 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 42.67933870 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.76 27.85 11.3965 0 0 1 9.12 15.12 9.6961 -2 0 1 9.95 100.00 8.8888 -1 1 1 10.05 1.76 8.8005 1 1 0 11.82 6.69 7.4899 -2 0 2 12.15 26.91 7.2842 2 0 0 14.77 2.06 5.9976 -1 1 2 14.97 3.46 5.9166 1 1 1 16.05 5.57 5.5215 0 2 0 16.27 7.88 5.4494 -3 1 2 16.45 3.71 5.3885 -3 1 1 18.30 2.02 4.8481 -4 0 2 18.49 2.14 4.7981 -2 2 1 19.70 3.45 4.5072 -4 0 3 20.18 6.66 4.4002 2 2 0 23.42 2.74 3.7988 0 0 3 23.76 5.71 3.7450 -4 0 4 24.08 1.48 3.6957 -2 2 3 24.42 15.46 3.6453 2 2 1 24.54 2.97 3.6282 -5 1 3 24.92 1.82 3.5728 -3 1 4 24.95 1.72 3.5688 1 3 0 25.42 1.20 3.5036 2 0 2 25.53 2.20 3.4886 3 1 1 26.76 4.79 3.3317 -5 1 4 27.37 7.51 3.2587 1 3 1 28.23 3.57 3.1616 -3 3 1 28.49 6.34 3.1327 -6 0 4 28.83 4.14 3.0966 -1 1 4 28.93 2.12 3.0867 -6 0 2 29.08 2.08 3.0704 1 1 3 29.38 14.58 3.0403 4 2 0 29.46 1.32 3.0320 -4 0 5 29.79 6.53 2.9988 -2 2 4 30.16 12.65 2.9629 -3 3 3 30.21 2.21 2.9583 2 2 2 30.30 2.82 2.9501 4 0 1 30.47 3.19 2.9335 3 3 0 30.93 5.80 2.8915 -5 1 5 31.47 1.73 2.8424 -3 1 5 31.50 3.18 2.8404 -1 3 3 31.66 7.02 2.8259 1 3 2 31.76 2.62 2.8173 5 1 0 32.09 6.01 2.7893 -6 2 3 32.22 4.16 2.7779 -6 0 1 32.43 2.52 2.7608 0 4 0 32.50 3.60 2.7546 -2 0 5 33.02 4.38 2.7129 2 0 3 33.69 3.98 2.6601 -7 1 3 33.72 2.70 2.6577 -4 2 5 33.76 1.49 2.6552 -2 4 1 34.01 7.08 2.6358 -3 3 4 34.48 1.77 2.6014 3 3 1 35.12 1.02 2.5554 -7 1 5 35.42 2.24 2.5344 -5 3 4 35.49 2.99 2.5297 -6 2 5 35.75 3.50 2.5118 -7 1 2 36.20 1.61 2.4815 -6 2 1 36.44 1.02 2.4653 -5 1 6 36.83 1.38 2.4403 1 1 4 37.25 1.84 2.4139 -2 4 3 39.20 1.61 2.2980 -3 3 5 40.59 1.34 2.2227 6 2 0 41.34 1.76 2.1842 -2 4 4 41.66 1.02 2.1681 -8 2 3 42.90 1.88 2.1080 6 0 1 43.41 3.11 2.0845 -5 3 6 43.52 1.04 2.0796 -1 3 5 44.02 1.86 2.0570 5 1 2 44.29 1.37 2.0452 7 1 0 44.38 2.11 2.0413 -4 4 5 44.92 1.54 2.0178 -8 0 1 45.36 1.99 1.9992 -3 3 6 45.79 2.76 1.9816 -6 4 5 47.70 1.61 1.9064 -3 5 4 47.92 1.05 1.8985 -9 1 2 49.06 2.73 1.8571 -9 3 5 49.26 1.15 1.8497 -9 3 4 49.31 1.94 1.8479 -4 4 6 49.53 2.59 1.8405 0 6 0 50.09 1.63 1.8211 8 0 0 50.58 1.08 1.8047 -8 4 5 50.75 1.81 1.7991 -10 2 4 51.10 1.11 1.7873 -2 6 2 51.54 1.75 1.7733 -8 2 8 52.03 1.14 1.7577 2 2 5 52.94 1.23 1.7294 8 2 0 52.99 2.06 1.7281 3 3 4 54.48 1.03 1.6844 -8 0 9 55.20 1.75 1.6641 -4 4 7 55.41 1.44 1.6581 -6 0 9 55.48 1.30 1.6563 0 6 3 55.50 1.25 1.6558 1 5 4 56.04 1.27 1.6410 4 4 3 58.27 1.60 1.5833 -11 3 5 58.86 1.35 1.5689 -1 7 1 58.97 1.47 1.5663 -12 0 8 59.29 1.66 1.5585 -10 2 9 60.33 1.25 1.5343 -6 6 1 60.58 1.14 1.5285 3 3 5 60.82 1.73 1.5231 2 6 3 60.95 1.40 1.5201 8 4 0 61.88 2.20 1.4994 -4 4 8 62.45 1.18 1.4871 -7 1 10 62.72 1.23 1.4815 -6 6 6 62.84 1.11 1.4788 -5 3 9 67.11 2.11 1.3947 -12 4 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.