Piypite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130048 Effenberger H, Zemann J Mineralogical Magazine 48 (1984) 541-546 The crystal structure of caratiite Locality: Mount Vesuvius, Naples, Italy _database_code_amcsd 0014478 CELL PARAMETERS: 13.5990 13.5990 4.9950 90.000 90.000 90.000 SPACE GROUP: I4 ATOM X Y Z OCCUPANCY ISO(B) K 0.19050 0.12790 -0.03790 1.000 1.920 Cu 0.05627 0.40789 0.00000 1.000 1.120 O 0.00000 0.50000 0.75720 1.000 1.110 S 0.44260 0.23470 -0.01790 1.000 1.140 O 0.42300 0.21030 0.27050 1.000 1.990 O 0.38070 0.17060 -0.18840 1.000 2.120 O 0.54560 0.21570 -0.07780 1.000 2.030 O 0.41580 0.33690 -0.05310 1.000 2.520 Cu 0.00000 0.00000 0.44820 0.500 2.850 Cl 0.00000 0.00000 -0.05130 1.000 3.150 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 29.45477377 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.20 100.00 9.6159 1 1 0 13.02 38.68 6.7995 2 0 0 20.65 3.26 4.3004 1 3 0 20.65 6.88 4.3004 3 1 0 23.04 1.04 3.8600 2 1 1 23.04 1.36 3.8600 1 2 1 26.55 5.87 3.3568 3 0 1 27.83 7.61 3.2053 3 3 0 29.37 25.56 3.0408 4 2 0 29.68 15.87 3.0100 2 3 1 29.68 81.01 3.0100 3 2 1 32.53 9.97 2.7524 4 1 1 32.53 10.84 2.7524 1 4 1 33.60 13.15 2.6670 1 5 0 35.96 23.21 2.4975 0 0 2 37.19 1.31 2.4173 1 1 2 37.41 1.57 2.4040 4 4 0 37.66 5.88 2.3887 3 4 1 37.66 10.38 2.3887 5 0 1 37.66 12.35 2.3887 4 3 1 38.40 3.48 2.3444 2 0 2 39.77 2.41 2.2665 6 0 0 40.01 15.12 2.2536 5 2 1 44.39 2.94 2.0406 6 1 1 44.39 3.18 2.0406 1 6 1 46.07 7.19 1.9701 3 3 2 46.46 1.95 1.9545 5 4 1 46.46 3.64 1.9545 4 5 1 47.09 1.75 1.9300 4 2 2 47.26 8.98 1.9232 1 7 0 47.26 1.31 1.9232 7 1 0 48.26 1.55 1.8858 6 4 0 48.26 1.88 1.8858 4 6 0 48.46 3.64 1.8784 6 3 1 50.03 10.94 1.8230 1 5 2 51.16 2.65 1.7856 3 7 0 52.29 3.44 1.7496 7 2 1 53.78 1.59 1.7046 3 5 2 53.78 1.20 1.7046 5 3 2 54.69 3.07 1.6784 6 0 2 55.74 1.95 1.6491 8 2 0 55.92 2.06 1.6441 5 6 1 56.47 3.01 1.6295 2 6 2 57.50 1.44 1.6027 6 6 0 57.68 1.82 1.5981 7 4 1 60.79 10.26 1.5238 1 7 2 60.81 1.66 1.5232 2 3 3 60.81 7.19 1.5232 3 2 3 60.93 3.62 1.5204 8 4 0 61.63 1.51 1.5050 4 6 2 61.63 1.23 1.5050 6 4 2 62.49 1.04 1.4863 4 1 3 62.49 1.58 1.4863 1 4 3 64.11 3.39 1.4526 3 7 2 65.76 2.79 1.4200 4 3 3 65.76 1.25 1.4200 3 4 3 66.04 1.01 1.4146 9 2 1 67.37 1.08 1.3900 5 2 3 68.14 1.27 1.3762 8 2 2 68.28 1.39 1.3737 7 7 0 69.07 2.25 1.3599 8 6 0 70.80 3.99 1.3309 4 9 1 72.35 3.41 1.3061 10 1 1 72.83 1.72 1.2987 8 4 2 76.25 1.54 1.2487 0 0 4 77.00 1.02 1.2384 1 1 4 79.94 1.02 1.2001 11 0 1 80.40 1.39 1.1943 8 6 2 81.43 1.48 1.1818 5 10 1 87.21 1.06 1.1178 2 12 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.