Devilline Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060126 Sabelli C, Zanazzi P F Acta Crystallographica B28 (1972) 1182-1189 The crystal structre of devillite Locality: Herrengrund, Hungary Note: z-coordinate of Cu7 altered to match reported bond lengths CELL PARAMETERS: 20.8270 6.1310 22.1840 90.000 102.700 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00710 0.33140 0.15020 1.000 1.180 Ca 0.51050 0.66700 0.15060 1.000 1.360 Cu 0.24690 0.49840 0.00020 1.000 1.900 Cu 0.25420 0.00180 0.00240 1.000 1.920 Cu 0.25600 0.75780 0.12420 1.000 1.910 Cu 0.25910 0.25460 0.12580 1.000 2.050 Cu 0.25000 0.51990 0.25150 1.000 1.670 Cu 0.25000 0.02110 0.24820 1.000 1.800 Cu 0.24360 0.25380 0.37410 1.000 2.050 Cu 0.24580 0.75920 0.37360 1.000 2.060 S 0.10600 0.06100 0.05330 1.000 1.250 S 0.09570 0.03020 0.28540 1.000 1.170 S 0.40310 0.46170 0.21250 1.000 1.270 S 0.39470 0.43650 0.44630 1.000 1.270 O 0.08340 0.34300 0.49090 1.000 1.130 O 0.05950 0.86720 0.05480 1.000 2.110 O 0.08960 0.21960 0.10000 1.000 1.490 O 0.17540 0.01450 0.06600 1.000 1.800 O 0.08180 0.18020 0.23230 1.000 1.690 O 0.05960 0.84470 0.26720 1.000 4.770 O 0.06810 0.11600 0.33750 1.000 2.720 O 0.16720 0.99680 0.30650 1.000 2.140 O 0.42850 0.37440 0.16240 1.000 2.200 O 0.33280 0.49060 0.19380 1.000 1.940 O 0.41260 0.29680 0.26520 1.000 4.250 O 0.43410 0.69250 0.22670 1.000 1.550 O 0.40600 0.27210 0.39930 1.000 3.860 O 0.32320 0.48160 0.42980 1.000 1.860 O 0.40590 0.17620 0.00850 1.000 2.160 O 0.42540 0.65170 0.44610 1.000 2.030 OH 0.29230 0.74160 0.04940 1.000 1.370 OH 0.29140 0.25050 0.05220 1.000 1.110 OH 0.20790 0.48980 0.08730 1.000 1.100 OH 0.30580 -0.00230 0.16310 1.000 1.370 OH 0.21320 0.74440 0.19560 1.000 0.870 OH 0.21280 0.25190 0.19590 1.000 1.630 OH 0.29230 0.76670 0.30460 1.000 2.710 OH 0.28890 0.24540 0.30540 1.000 1.270 OH 0.19660 0.51340 0.33530 1.000 2.700 OH 0.29410 0.98980 0.41450 1.000 3.320 OH 0.20300 0.73210 0.44820 1.000 1.680 OH 0.20200 0.25970 0.45000 1.000 2.060 Wa 0.07010 0.65670 0.16100 1.000 0.760 Wa 0.05770 0.53240 0.37730 1.000 2.530 Wa 0.04480 0.91120 0.45300 1.000 2.340 Wa 0.44030 0.59320 0.04410 1.000 3.430 Wa 0.45010 0.99310 0.11900 1.000 2.660 Wa 0.42130 0.84960 0.33730 1.000 0.760 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 18 +/- 5 +/- 19 MAX. ABS. INTENSITY / VOLUME**2: 42.80591076 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.70 100.00 10.1587 2 0 0 16.79 1.06 5.2813 -2 0 4 16.92 2.31 5.2394 -2 1 1 17.46 32.54 5.0794 4 0 0 17.64 1.57 5.0273 1 1 2 17.83 3.60 4.9734 2 1 1 19.00 5.00 4.6717 0 1 3 20.22 3.27 4.3915 2 0 4 22.05 1.12 4.0321 2 1 3 23.79 2.91 3.7398 4 1 1 25.14 1.26 3.5428 -2 1 5 25.19 1.63 3.5359 0 1 5 26.32 24.42 3.3862 6 0 0 26.58 1.25 3.3535 4 0 4 27.84 3.66 3.2047 -6 0 4 28.04 3.13 3.1823 -4 1 5 28.17 5.55 3.1675 2 1 5 29.62 1.22 3.0158 -6 1 1 31.94 1.26 2.8022 -3 2 1 32.32 3.42 2.7699 -2 0 8 33.12 2.48 2.7052 0 0 8 33.60 11.12 2.6671 0 2 4 33.81 2.70 2.6512 -2 2 4 33.95 11.42 2.6406 -4 0 8 35.34 1.34 2.5397 8 0 0 35.72 17.83 2.5137 2 2 4 36.12 1.40 2.4867 4 2 2 36.19 2.42 2.4819 2 0 8 36.31 3.60 2.4743 -4 2 4 37.72 7.38 2.3846 -6 0 8 39.84 12.01 2.2626 4 2 4 40.67 1.16 2.2183 -2 0 10 40.73 3.92 2.2152 -6 2 4 41.11 1.94 2.1958 4 0 8 43.17 4.83 2.0957 -8 0 8 45.52 6.51 1.9929 6 2 4 46.63 3.58 1.9477 -8 2 4 47.40 1.32 1.9179 6 0 8 49.86 2.44 1.8291 -10 0 8 52.37 6.61 1.7471 8 2 4 53.66 1.75 1.7079 -10 2 4 54.17 1.48 1.6931 12 0 0 54.75 1.31 1.6767 8 0 8 57.52 1.57 1.6023 -12 0 8 58.33 4.52 1.5820 -2 2 12 58.73 3.67 1.5720 -4 2 12 59.47 1.40 1.5544 0 2 12 60.17 1.32 1.5379 10 2 4 60.39 1.26 1.5328 0 4 0 60.66 1.23 1.5266 -6 2 12 61.15 3.14 1.5156 2 4 0 61.62 3.03 1.5051 -12 2 4 62.10 2.14 1.4948 2 2 12 63.39 1.21 1.4674 4 4 0 64.03 1.18 1.4541 -8 2 12 66.11 1.17 1.4133 4 2 12 73.44 1.29 1.2894 -6 4 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.