Dioptase Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040028 Ribbe P H, Gibbs G V, Hamil M American Mineralogist 62 (1977) 807-811 A refinement of the structure of dioptase, Cu6[Si6O18]*6H2O Note: sample is from Reneville, Congo CELL PARAMETERS: 14.5757 14.5757 7.7810 90.000 90.000 120.000 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) Cu 0.40646 0.40251 0.06300 1.000 0.404 Si 0.17563 0.21741 0.04130 1.000 0.282 O 0.07147 0.18088 -0.08270 1.000 0.642 O 0.28070 0.29949 -0.06410 1.000 0.479 O 0.15994 0.26776 0.21390 1.000 0.500 O 0.14217 0.18201 0.57850 1.000 1.483 H 0.14600 0.10600 0.55900 1.000 0.970 H 0.10900 0.16200 0.68000 1.000 1.326 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 33.05010288 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.14 100.00 7.2878 1 1 0 18.10 36.19 4.9017 0 2 1 21.11 6.73 4.2076 3 0 0 21.85 21.55 4.0673 2 1 1 21.85 6.51 4.0673 3 -1 1 23.93 2.74 3.7179 0 1 2 24.43 7.78 3.6439 2 2 0 26.92 5.33 3.3118 2 0 2 27.95 3.48 3.1927 1 3 1 27.95 18.03 3.1927 -1 4 1 29.63 3.15 3.0151 1 2 2 30.57 3.71 2.9244 4 0 1 32.51 7.39 2.7545 1 4 0 32.51 1.36 2.7545 4 1 0 33.00 6.28 2.7140 5 -2 1 33.00 15.62 2.7140 3 2 1 34.46 5.04 2.6024 3 1 2 34.46 55.32 2.6024 4 -1 2 34.58 3.71 2.5937 0 0 3 36.78 2.65 2.4435 1 1 3 36.78 12.31 2.4435 2 -1 3 37.45 12.07 2.4014 0 5 1 38.76 1.26 2.3230 2 3 2 39.51 13.27 2.2807 2 4 1 40.87 4.44 2.2079 3 0 3 41.49 1.99 2.1766 5 1 1 42.69 21.54 2.1178 5 0 2 42.79 2.11 2.1131 2 2 3 44.55 2.00 2.0337 6 -2 2 44.55 6.03 2.0337 4 2 2 44.84 2.64 2.0213 2 5 0 44.84 8.91 2.0213 5 2 0 46.35 2.05 1.9588 1 5 2 48.73 2.32 1.8686 -1 7 1 50.06 2.44 1.8220 4 4 0 51.55 1.61 1.7730 6 -3 3 52.06 6.10 1.7567 3 5 1 52.06 1.22 1.7567 7 0 1 53.08 7.96 1.7253 7 -1 2 53.67 3.99 1.7078 6 2 1 53.92 8.95 1.7004 1 3 4 53.92 5.19 1.7004 -1 4 4 56.22 1.98 1.6361 8 -3 2 56.22 2.39 1.6361 0 7 2 57.03 1.09 1.6148 3 2 4 57.75 2.86 1.5963 2 6 2 57.83 1.35 1.5943 5 2 3 57.99 2.51 1.5903 6 3 0 61.51 3.69 1.5076 -2 6 4 61.51 7.30 1.5076 2 4 4 62.20 1.36 1.4925 -4 9 2 62.27 1.34 1.4909 8 -4 3 62.27 4.26 1.4909 4 4 3 63.86 4.10 1.4576 5 5 0 64.16 3.52 1.4515 9 -1 1 65.66 4.43 1.4220 3 1 5 65.66 2.60 1.4220 4 -1 5 66.54 1.44 1.4053 -1 8 3 66.54 2.90 1.4053 7 1 3 66.98 5.59 1.3971 10 -3 1 67.86 1.23 1.3812 -1 9 2 68.08 1.60 1.3773 8 2 0 68.59 1.63 1.3683 1 6 4 68.59 1.03 1.3683 -1 7 4 69.31 2.11 1.3558 3 6 3 69.31 1.23 1.3558 6 3 3 69.31 6.05 1.3558 -3 9 3 69.31 1.20 1.3558 9 -3 3 70.60 2.00 1.3341 3 7 2 72.52 2.66 1.3034 6 -2 5 72.66 1.02 1.3012 8 -2 4 72.95 1.39 1.2968 0 0 6 74.29 2.13 1.2768 1 1 6 75.96 1.25 1.2528 -5 11 2 76.44 2.92 1.2460 10 0 1 78.66 1.08 1.2164 -2 10 3 81.19 2.26 1.1847 2 9 2 81.88 1.14 1.1765 9 -1 4 82.56 1.44 1.1686 7 4 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.