Roubaultite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080131 Ginderow D, Cesbron F Acta Crystallographica C41 (1985) 654-657 Structure de la roubaultite, Cu2(UO2)3(CO3)2O2(OH)2(H2O)4 Locality: Shinkolobwe, Province du Shaba, Zaire Note: anisoB's from ICSD CELL PARAMETERS: 7.7650 6.9150 7.8400 92.310 90.890 93.480 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Cu 0.49940 0.26040 0.49290 1.000 1.100 U 0.00000 0.00000 0.00000 1.000 0.810 U 0.13770 0.51790 0.19470 1.000 0.700 C 0.23050 0.02840 0.31340 1.000 1.000 O 0.18840 -0.00060 0.86490 1.000 1.900 O 0.33320 0.53750 0.07210 1.000 1.800 O -0.04770 0.50100 0.32410 1.000 1.700 O 0.16590 -0.13140 0.24800 1.000 1.800 O 0.00300 0.31430 0.99770 1.000 1.500 O 0.18390 0.17890 0.24060 1.000 2.200 O 0.34110 0.03450 0.44090 1.000 1.200 O 0.32190 0.54120 0.43910 1.000 1.100 O 0.40750 0.27890 0.72610 1.000 1.800 O 0.42100 0.74700 0.74760 1.000 1.900 H 0.23500 0.44800 0.50300 1.000 3.300 H 0.35400 0.20800 0.77900 1.000 2.900 H 0.48100 0.33300 0.81200 1.000 1.500 H 0.40300 0.66300 0.80000 1.000 2.200 H 0.32100 0.83100 0.73900 1.000 3.900 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 6 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 132.4387970 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.30 14.50 7.8324 0 0 1 11.42 36.00 7.7494 1 0 0 12.84 10.64 6.8964 0 1 0 15.94 100.00 5.5591 -1 0 1 16.23 2.68 5.4598 1 0 1 17.48 1.15 5.0730 0 1 1 20.00 10.80 4.4392 1 -1 1 20.37 1.17 4.3595 -1 1 1 20.67 1.72 4.2973 -1 -1 1 21.47 15.72 4.1380 1 1 1 22.95 3.25 3.8747 2 0 0 25.46 14.05 3.4981 -2 0 1 25.67 3.65 3.4701 1 0 2 25.69 8.30 3.4675 0 -1 2 25.84 6.03 3.4484 2 0 1 25.84 14.31 3.4482 0 2 0 26.64 10.85 3.3465 0 1 2 27.08 2.06 3.2928 2 1 0 27.66 21.59 3.2248 -1 2 0 27.84 11.46 3.2051 0 -2 1 28.03 18.34 3.1828 1 -1 2 28.08 13.25 3.1782 2 -1 1 28.72 3.45 3.1089 0 2 1 28.98 9.82 3.0809 1 2 0 29.55 15.48 3.0230 1 1 2 29.80 11.23 2.9982 2 1 1 30.30 6.51 2.9497 -1 2 1 30.71 7.67 2.9111 -1 -2 1 31.67 1.34 2.8250 1 2 1 32.20 11.61 2.7795 -2 0 2 34.35 1.36 2.6108 0 0 3 34.45 6.05 2.6033 2 -1 2 34.73 1.11 2.5831 3 0 0 35.89 7.58 2.5024 -2 2 1 36.25 3.89 2.4779 2 1 2 36.29 5.78 2.4758 0 -1 3 36.30 1.11 2.4750 -1 -2 2 36.38 3.44 2.4693 -3 1 0 36.43 1.67 2.4664 -3 0 1 36.51 1.46 2.4608 1 0 3 37.29 4.27 2.4115 -2 -2 1 37.33 4.50 2.4089 0 1 3 37.94 4.08 2.3717 3 1 0 38.10 2.08 2.3617 1 -1 3 38.22 3.35 2.3550 -1 -1 3 38.24 3.68 2.3534 3 -1 1 38.72 4.17 2.3256 -1 1 3 39.60 1.11 2.2759 1 1 3 40.06 3.07 2.2508 3 1 1 41.42 1.02 2.1797 -2 2 2 41.51 2.20 2.1755 1 -3 1 41.53 6.08 2.1744 -3 0 2 42.05 2.74 2.1486 -2 -2 2 42.08 4.42 2.1473 2 0 3 42.26 1.17 2.1387 3 0 2 43.47 1.30 2.0816 -2 1 3 43.47 1.10 2.0816 -2 -1 3 43.82 5.08 2.0661 1 3 1 43.91 1.46 2.0619 3 -2 1 44.89 2.46 2.0192 0 -3 2 45.82 3.61 1.9805 2 -3 1 45.94 5.26 1.9756 1 -3 2 46.37 2.36 1.9581 0 0 4 46.63 4.40 1.9476 0 3 2 47.19 1.87 1.9258 2 3 0 47.43 1.09 1.9167 -1 3 2 47.99 3.01 1.8957 -4 1 0 48.14 1.88 1.8903 1 0 4 48.39 2.30 1.8811 2 -2 3 48.41 1.09 1.8803 3 -2 2 48.87 5.44 1.8636 -3 2 2 48.91 3.70 1.8622 1 3 2 49.17 3.29 1.8530 -3 0 3 49.21 3.28 1.8515 2 3 1 49.26 2.41 1.8497 -1 -1 4 49.39 1.41 1.8452 -4 1 1 49.65 2.63 1.8360 4 1 0 49.95 1.39 1.8259 -1 1 4 49.99 3.12 1.8243 2 -3 2 50.12 3.98 1.8199 3 0 3 50.24 4.07 1.8159 -3 -2 2 50.75 2.04 1.7988 -4 -1 1 51.57 1.45 1.7721 -3 3 0 51.65 3.20 1.7695 2 2 3 51.90 2.30 1.7618 0 -3 3 51.94 1.88 1.7605 3 2 2 52.30 2.40 1.7491 -4 0 2 52.74 2.67 1.7357 3 -3 1 52.76 3.40 1.7351 2 0 4 52.89 1.34 1.7311 1 -3 3 53.12 3.28 1.7242 4 0 2 53.12 4.17 1.7241 0 4 0 53.61 2.41 1.7095 -2 -1 4 53.75 1.48 1.7053 -1 4 0 53.76 2.12 1.7052 -1 -3 3 53.87 2.76 1.7020 -2 1 4 54.03 2.29 1.6973 1 -2 4 54.25 1.28 1.6910 0 3 3 54.91 2.28 1.6720 -1 3 3 55.09 2.03 1.6672 3 3 0 55.36 1.65 1.6596 3 -2 3 55.58 1.72 1.6536 -1 4 1 56.08 2.75 1.6399 -1 -4 1 56.81 2.73 1.6205 1 2 4 57.95 1.20 1.5914 2 -2 4 58.28 1.16 1.5832 -2 3 3 58.83 1.21 1.5696 -2 4 1 58.84 1.78 1.5694 -4 0 3 58.96 1.08 1.5665 0 0 5 59.08 1.20 1.5637 3 2 3 60.04 1.73 1.5408 -1 0 5 60.25 1.06 1.5361 -3 1 4 60.51 1.38 1.5301 1 0 5 60.58 1.86 1.5284 -4 3 0 61.17 2.23 1.5152 5 0 1 61.56 1.63 1.5064 -5 1 1 62.50 1.10 1.4860 -1 -3 4 63.10 1.54 1.4734 -5 -1 1 63.96 1.69 1.4556 -2 -4 2 64.26 1.08 1.4496 3 -2 4 64.29 1.62 1.4489 0 -2 5 64.33 1.11 1.4482 4 -2 3 64.64 2.21 1.4420 -4 2 3 64.81 1.20 1.4385 4 3 0 65.51 1.37 1.4248 -4 -3 1 66.01 2.10 1.4152 -4 -2 3 66.58 1.41 1.4045 0 2 5 66.61 1.81 1.4040 -2 -3 4 67.29 1.41 1.3915 -2 3 4 69.19 1.24 1.3577 5 -2 2 70.04 1.19 1.3434 -5 0 3 72.55 1.16 1.3030 -5 3 1 72.79 1.11 1.2992 3 -4 3 75.15 1.11 1.2642 2 -4 4 75.94 1.10 1.2531 -3 -4 3 76.07 1.03 1.2512 -4 4 2 76.60 1.01 1.2439 -2 0 6 78.27 1.01 1.2215 -1 -2 6 78.45 1.00 1.2191 6 -2 1 84.44 1.09 1.1472 -1 6 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.