Carraraite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130410 Merlino S, Orlandi P American Mineralogist 86 (2001) 1293-1301 Carraraite and zaccagnaite, two new minerals from the Carrara marble quarries: their chemical compositions, physical properties and structural features _database_code_amcsd 0002736 CELL PARAMETERS: 11.0390 11.0390 10.5970 90.000 90.000 120.000 SPACE GROUP: P6_3/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.19760 -0.01220 0.25000 1.000 1.816 Ge 0.00000 0.00000 0.00000 1.000 1.421 O 0.39850 0.23480 0.25000 1.000 3.237 O 0.25930 0.40540 0.25000 1.000 2.921 O 0.01530 0.34610 0.07050 1.000 3.474 O 0.13490 0.12690 0.11100 1.000 1.816 S 0.33333 0.66667 -0.01100 1.000 2.053 C 0.33333 0.66667 0.03790 1.000 2.606 O 0.33333 0.66667 -0.14730 1.000 2.448 O 0.19600 0.62240 0.03790 1.000 3.079 H 0.32600 0.25300 0.25000 1.000 2.369 H 0.50300 0.22900 0.25000 1.000 2.369 H 0.27600 0.42400 0.17800 1.000 2.369 H -0.06800 0.29200 0.05500 1.000 2.369 H 0.10800 0.46500 0.07000 1.000 2.369 H 0.19100 0.17900 0.08400 1.000 2.369 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 13.19298280 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.25 88.53 9.5601 1 0 0 16.06 100.00 5.5195 1 1 0 16.73 7.74 5.2985 0 0 2 18.12 7.07 4.8953 1 1 1 18.56 1.89 4.7800 2 0 0 19.15 7.31 4.6343 1 0 2 20.38 1.52 4.3573 2 0 1 23.27 80.17 3.8223 1 1 2 25.09 17.41 3.5492 2 0 2 26.05 12.62 3.4200 1 2 1 26.05 2.32 3.4200 2 1 1 26.91 2.44 3.3134 1 0 3 28.00 26.30 3.1867 3 0 0 30.03 2.27 2.9752 1 1 3 32.80 42.64 2.7308 3 0 2 33.84 9.00 2.6493 0 0 4 34.88 1.14 2.5722 1 3 1 34.88 3.96 2.5722 3 1 1 35.54 6.39 2.5259 1 2 3 35.54 14.44 2.5259 2 1 3 36.72 6.47 2.4476 2 2 2 37.66 3.41 2.3884 1 1 4 37.95 4.41 2.3712 1 3 2 37.95 3.34 2.3712 3 1 2 41.16 1.93 2.1932 2 3 0 41.45 1.13 2.1786 4 0 2 41.52 16.48 2.1747 2 2 3 42.07 6.63 2.1477 3 2 1 42.64 4.14 2.1205 1 3 3 42.64 5.35 2.1205 3 1 3 43.37 6.12 2.0862 1 4 0 43.37 2.65 2.0862 4 1 0 43.75 1.79 2.0692 1 0 5 44.47 1.53 2.0372 3 0 4 44.72 5.24 2.0265 3 2 2 45.86 1.91 1.9786 1 1 5 47.56 6.15 1.9120 5 0 0 47.58 3.23 1.9112 2 2 4 48.58 2.74 1.8741 1 3 4 48.58 1.06 1.8741 3 1 4 49.54 2.10 1.8398 3 3 0 49.88 1.23 1.8281 1 2 5 49.88 2.67 1.8281 2 1 5 50.34 3.83 1.8127 3 3 1 51.50 2.56 1.7746 4 0 4 52.66 6.49 1.7380 3 3 2 54.55 5.43 1.6821 1 1 6 55.51 1.46 1.6555 1 3 5 56.11 6.06 1.6390 1 4 4 56.11 4.11 1.6390 4 1 4 57.87 4.59 1.5933 6 0 0 59.64 4.99 1.5504 5 0 4 59.87 1.84 1.5448 3 0 6 60.69 2.04 1.5258 6 0 2 62.19 1.38 1.4926 2 4 4 62.43 4.07 1.4876 2 2 6 63.23 1.36 1.4707 2 5 2 63.23 2.68 1.4707 5 2 2 69.77 1.04 1.3480 4 1 6 70.52 1.40 1.3353 4 4 2 71.97 1.18 1.3121 1 0 8 74.47 1.10 1.2741 3 3 6 77.51 1.60 1.2316 7 1 2 83.58 1.25 1.1568 5 2 6 87.17 1.34 1.1182 1 4 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.