Pyroaurite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120011 Ingram L, Taylor H F W Mineralogical Magazine 36 (1967) 465-479 The crystal structures of sjoegrenite and pyroaurite Locality: Sweden _database_code_amcsd 0014447 CELL PARAMETERS: 3.1102 3.1102 23.1060 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 0.750 0.386 Fe 0.00000 0.00000 0.00000 0.250 0.386 C 0.00000 0.00000 0.16667 0.125 1.930 O 0.23500 -0.23500 0.16667 0.125 2.597 Wa 0.23500 -0.23500 0.16667 0.167 2.597 O 0.66667 0.33333 -0.04660 1.000 1.263 O 0.33333 0.66667 0.04460 1.000 1.263 H 0.66667 0.33333 -0.07580 1.000 1.930 H 0.33333 0.66667 0.07580 1.000 1.930 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 2 +/- 2 +/- 21 MAX. ABS. INTENSITY / VOLUME**2: 25.69544301 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.49 100.00 7.7020 0 0 3 23.10 25.26 3.8510 0 0 6 34.18 29.19 2.6232 0 1 2 36.82 1.24 2.4412 1 0 4 38.69 24.35 2.3271 0 1 5 46.08 27.33 1.9699 0 1 8 52.16 9.24 1.7537 1 0 10 55.47 4.14 1.6564 0 1 11 59.44 9.35 1.5551 1 1 0 60.76 9.87 1.5243 1 1 3 62.62 4.49 1.4835 1 0 13 64.64 3.55 1.4420 1 1 6 66.43 1.72 1.4073 0 1 14 70.38 1.58 1.3377 2 0 2 73.20 3.25 1.2930 2 0 5 73.82 1.08 1.2837 0 0 18 74.56 3.83 1.2727 1 0 16 78.34 2.68 1.2206 2 0 8 82.99 1.16 1.1635 0 2 10 85.68 1.36 1.1337 2 0 11 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.