Clinochalcomenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110125 Lo K, Chen Z, Ma Z Kexue Tongbao 29 (1984) 352-355 The crystal structure of clinochalcomenite Note: reported coordinates do not produce the reported bond lengths Locality: Gansu Province, China _database_code_amcsd 0018480 CELL PARAMETERS: 6.2830 8.6070 8.1430 90.000 97.337 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Cu 0.47750 0.36210 0.35650 1.000 1.184 Se 0.15180 0.85420 0.60120 1.000 1.451 O 0.21450 0.68150 0.67400 1.000 3.095 O 0.46820 0.41530 0.66950 1.000 1.589 O 0.00240 0.81540 0.45330 1.000 3.145 Wa 0.18970 0.44150 0.37490 1.000 1.300 Wa 0.43040 0.14030 0.42170 1.000 3.364 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 32.33380181 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.82 3.67 5.2699 -1 0 1 17.57 66.96 5.0475 1 1 0 19.07 7.18 4.6546 1 0 1 19.75 23.98 4.4944 -1 1 1 20.64 4.93 4.3035 0 2 0 21.71 1.30 4.0942 1 1 1 24.35 100.00 3.6558 0 1 2 25.15 24.76 3.5411 1 2 0 26.74 6.64 3.3333 -1 2 1 26.81 7.39 3.3255 -1 1 2 28.24 1.07 3.1599 1 2 1 28.65 5.76 3.1158 2 0 0 29.73 12.88 3.0052 1 1 2 30.51 26.51 2.9297 2 1 0 32.39 6.41 2.7637 -1 2 2 33.14 7.03 2.7035 0 3 1 33.77 6.73 2.6538 2 1 1 34.02 8.46 2.6349 -2 0 2 34.41 22.35 2.6061 1 3 0 34.57 9.40 2.5949 -1 0 3 34.89 14.76 2.5715 1 2 2 34.92 9.38 2.5694 0 1 3 36.17 18.45 2.4831 -2 2 1 38.46 1.17 2.3409 2 2 1 38.49 9.78 2.3388 0 3 2 38.69 6.48 2.3273 2 0 2 39.48 2.94 2.2823 0 2 3 39.53 1.16 2.2795 1 1 3 40.13 4.26 2.2472 -2 2 2 40.17 2.31 2.2450 -1 3 2 40.60 1.22 2.2222 -1 2 3 41.99 15.98 2.1518 0 4 0 42.27 1.51 2.1383 1 3 2 42.80 11.95 2.1127 -2 1 3 42.85 1.50 2.1105 2 3 0 43.58 9.14 2.0767 -3 0 1 44.89 13.00 2.0191 0 0 4 44.90 4.72 2.0188 -3 1 1 45.34 3.06 2.0001 2 3 1 46.24 1.87 1.9632 0 3 3 46.50 2.44 1.9531 1 4 1 46.51 4.50 1.9525 3 0 1 46.72 1.30 1.9443 -2 2 3 47.77 8.07 1.9041 3 1 1 48.67 1.25 1.8707 3 2 0 50.37 1.81 1.8115 -1 2 4 50.38 3.82 1.8112 1 1 4 51.12 2.45 1.7868 1 4 2 51.62 2.12 1.7706 2 4 0 51.81 1.09 1.7645 -2 1 4 52.06 4.33 1.7566 -3 0 3 52.07 1.93 1.7564 -2 4 1 52.18 1.19 1.7530 2 2 3 52.75 9.33 1.7355 -2 3 3 53.22 7.51 1.7211 -3 1 3 53.88 3.69 1.7017 1 2 4 55.10 2.53 1.6666 -2 4 2 55.48 4.30 1.6564 -1 4 3 56.22 4.28 1.6363 -1 5 1 57.06 1.05 1.6141 3 3 1 57.47 1.00 1.6035 2 0 4 58.13 1.31 1.5868 -1 1 5 58.27 7.58 1.5835 0 5 2 58.41 4.48 1.5799 2 4 2 58.55 2.83 1.5764 2 1 4 59.38 4.89 1.5564 1 3 4 59.59 2.65 1.5515 3 0 3 59.99 3.02 1.5420 -4 1 1 60.65 1.68 1.5269 3 1 3 61.30 1.71 1.5123 0 2 5 61.55 4.49 1.5067 2 5 0 61.90 1.66 1.4990 3 3 2 61.94 1.22 1.4981 -3 3 3 62.12 3.75 1.4943 -3 4 1 63.15 4.39 1.4724 0 4 4 64.44 1.74 1.4459 3 4 1 65.02 1.06 1.4345 0 6 0 65.28 4.52 1.4293 -2 2 5 66.19 4.87 1.4119 4 2 1 66.42 1.73 1.4075 0 3 5 67.70 1.36 1.3840 2 5 2 68.18 2.47 1.3755 -4 3 1 68.94 1.22 1.3622 -3 0 5 69.02 1.15 1.3608 -3 4 3 69.24 4.75 1.3569 -4 2 3 70.67 1.37 1.3329 -1 6 2 70.86 1.60 1.3299 0 1 6 71.14 1.00 1.3253 -3 5 1 72.13 1.65 1.3095 1 6 2 72.76 2.18 1.2997 3 2 4 72.92 1.61 1.2973 -2 6 1 73.32 1.83 1.2912 3 5 1 73.68 1.13 1.2858 2 4 4 75.06 1.63 1.2655 4 1 3 75.45 1.09 1.2599 -2 6 2 75.55 1.12 1.2585 3 4 3 77.66 1.73 1.2295 -3 5 3 77.70 2.21 1.2289 1 2 6 79.45 1.14 1.2063 1 7 0 80.19 1.06 1.1969 5 1 1 81.79 1.76 1.1776 -1 5 5 82.15 1.98 1.1733 2 5 4 82.56 1.48 1.1685 4 3 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.