Scholzite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080068 Taxer K J American Mineralogist 60 (1975) 1019-1022 Structural investigations on scholzite CELL PARAMETERS: 17.1800 22.2550 6.6740 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Pbc2_1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.01570 0.12650 0.25400 1.000 0.690 Ca -0.00670 0.20650 0.74800 1.000 1.040 Ca -0.00750 0.87300 0.75800 1.000 2.250 Zn 0.21110 0.00300 0.19550 1.000 0.460 Zn -0.22990 -0.00290 0.32110 1.000 0.350 Zn 0.28220 0.16860 0.19410 1.000 0.810 Zn -0.27560 0.16610 0.31950 1.000 0.720 Zn 0.26740 0.82840 0.18530 1.000 0.680 Zn -0.21080 0.33020 -0.18840 1.000 0.710 P 0.15250 0.11080 0.93000 1.000 0.340 P 0.85230 0.10340 -0.44400 1.000 0.160 P 0.15710 0.22840 0.44200 1.000 0.170 P 0.85670 0.22540 0.07000 1.000 0.130 P 0.14210 0.89390 0.43500 1.000 0.670 P -0.15770 0.89160 0.05600 1.000 0.130 O 0.15510 0.07840 0.13800 1.000 0.200 O 0.15680 0.06530 0.75700 1.000 1.030 O 0.22790 0.15190 0.95200 1.000 1.060 O 0.07820 0.14830 0.94200 1.000 0.210 O -0.15460 0.06440 -0.24600 1.000 2.300 O -0.15840 0.05860 0.38100 1.000 1.020 O 0.77870 0.14910 -0.41400 1.000 0.460 O 0.92970 0.13560 -0.43700 1.000 0.950 O 0.16420 0.26610 0.63100 1.000 0.480 O 0.15860 0.26440 0.25700 1.000 0.760 O 0.22830 0.18540 0.46800 1.000 0.140 O 0.08140 0.19180 0.47500 1.000 0.140 O -0.15320 0.26000 0.25700 1.000 1.370 O -0.14620 0.26490 -0.11800 1.000 0.490 O -0.21690 0.18110 0.07600 1.000 0.170 O -0.06500 0.19250 0.07200 1.000 1.030 O 0.15320 0.92370 0.63700 1.000 0.490 O 0.14470 0.93510 0.26000 1.000 0.190 O 0.21090 0.84890 0.43800 1.000 0.590 O 0.06840 0.85580 0.45400 1.000 0.350 O -0.15810 0.93610 -0.11500 1.000 1.690 O -0.16580 0.92530 0.26200 1.000 0.140 O -0.08410 0.85430 -0.92400 1.000 1.360 O -0.23410 0.84850 -0.92500 1.000 0.140 Wa 0.04970 0.04590 0.47100 1.000 1.350 Wa 0.94530 0.05330 0.09200 1.000 0.950 Wa 0.05800 0.28570 0.96400 1.000 2.370 Wa 0.95930 0.29060 -0.45600 1.000 1.980 Wa 0.03550 0.95240 0.96500 1.000 1.660 Wa -0.05500 0.95080 -0.42400 1.000 1.020 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 15 +/- 20 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 22.59305819 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.30 100.00 8.5900 2 0 0 13.00 4.34 6.8105 1 3 0 18.61 2.41 4.7668 1 3 1 19.58 17.18 4.5331 3 3 0 20.67 33.22 4.2964 2 3 1 20.68 9.24 4.2950 4 0 0 23.73 20.85 3.7499 3 3 1 23.99 8.45 3.7092 0 6 0 26.17 25.76 3.4053 2 6 0 26.71 2.00 3.3370 0 0 2 27.22 4.08 3.2758 1 0 2 27.47 16.67 3.2473 4 3 1 28.01 14.97 3.1859 1 6 1 28.63 9.61 3.1178 5 3 0 28.70 7.66 3.1105 2 0 2 28.89 1.04 3.0907 4 5 0 29.45 3.36 3.0333 2 6 1 31.02 15.73 2.8832 3 0 2 31.18 13.41 2.8686 2 3 2 31.68 1.61 2.8248 5 3 1 31.71 5.93 2.8213 3 6 1 31.88 39.78 2.8072 4 6 0 33.34 31.97 2.6874 3 3 2 34.02 9.31 2.6351 4 0 2 34.67 3.52 2.5876 4 6 1 36.17 13.22 2.4831 4 3 2 36.21 4.32 2.4808 0 6 2 36.22 4.76 2.4800 6 3 1 36.60 8.58 2.4553 1 6 2 37.53 1.08 2.3967 7 2 0 37.74 7.38 2.3834 2 6 2 38.16 1.72 2.3581 5 6 1 38.64 9.53 2.3301 7 3 0 39.20 1.29 2.2979 1 9 1 39.56 2.95 2.2782 5 3 2 39.59 6.38 2.2764 3 6 2 39.70 3.18 2.2702 3 9 0 39.77 16.00 2.2666 6 6 0 42.06 4.09 2.1482 4 6 2 42.10 1.38 2.1462 6 6 1 43.39 5.76 2.0854 6 3 2 45.07 1.66 2.0113 5 6 2 45.18 5.15 2.0071 5 9 0 45.99 1.18 1.9736 1 9 2 47.60 9.42 1.9104 7 3 2 47.67 9.82 1.9078 0 6 3 47.98 1.01 1.8962 1 6 3 48.50 1.16 1.8770 3 9 2 49.12 1.01 1.8546 0 12 0 49.29 1.48 1.8487 9 3 0 50.33 12.86 1.8128 2 12 0 50.54 1.14 1.8059 8 0 2 51.01 1.29 1.7904 8 6 1 52.13 5.13 1.7546 8 3 2 53.26 4.84 1.7199 5 9 2 55.32 11.40 1.6607 1 0 4 55.85 1.04 1.6462 1 9 3 56.37 7.84 1.6323 6 9 2 56.79 2.06 1.6211 0 12 2 56.94 2.03 1.6171 9 3 2 57.07 4.78 1.6139 1 12 2 57.89 3.85 1.5929 2 12 2 58.10 1.17 1.5877 6 6 3 58.19 1.24 1.5853 5 12 1 58.59 1.40 1.5756 8 9 1 59.28 2.17 1.5589 10 6 0 59.90 6.79 1.5442 7 9 2 60.59 2.27 1.5283 11 3 0 60.62 1.29 1.5275 10 0 2 60.86 1.23 1.5222 4 3 4 61.14 5.10 1.5157 1 6 4 61.35 3.30 1.5110 9 9 0 61.81 1.20 1.5009 5 0 4 62.03 1.98 1.4961 10 3 2 63.23 5.02 1.4706 3 6 4 63.82 5.44 1.4584 8 9 2 66.02 3.46 1.4151 6 3 4 67.30 4.03 1.3913 5 6 4 67.40 2.05 1.3895 11 3 2 68.12 3.50 1.3765 9 9 2 68.74 1.42 1.3655 2 9 4 68.94 1.53 1.3621 5 15 0 69.52 1.22 1.3521 4 12 3 69.56 1.08 1.3515 1 15 2 70.30 1.10 1.3391 2 15 2 71.69 3.51 1.3165 4 9 4 72.77 1.43 1.2995 10 9 2 72.92 1.98 1.2973 8 3 4 73.04 1.65 1.2955 12 3 2 73.21 1.65 1.2928 4 15 2 74.04 2.34 1.2804 3 3 5 74.38 1.34 1.2754 6 12 3 74.77 1.03 1.2697 7 15 0 75.37 1.82 1.2611 5 15 2 77.09 2.07 1.2372 1 12 4 77.15 1.05 1.2364 0 18 0 77.84 1.18 1.2271 14 0 0 78.09 1.23 1.2238 2 18 0 78.98 2.72 1.2123 3 12 4 78.99 1.02 1.2122 13 3 2 81.45 1.52 1.1816 10 3 4 82.31 1.02 1.1714 9 15 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.