Pyrosmalite-(Mn) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R110207 Kato T, Takeuchi Y The Canadian Mineralogist 21 (1983) 1-6 The pyrosmalite group of minerals I. Structure refinement of Manganpyrosmalite Sample 1: Iron-rich manganpyrosmalite, Kyurazawa mine, Japan _database_code_amcsd 0005191 CELL PARAMETERS: 13.4590 13.4590 7.1700 90.000 90.000 120.000 SPACE GROUP: P-3m1 ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00000 0.00000 0.00000 0.560 1.170 Fe 0.00000 0.00000 0.00000 0.440 1.170 Mn 0.25490 0.00000 0.00000 0.560 0.840 Fe 0.25490 0.00000 0.00000 0.440 0.840 Mn 0.50000 0.00000 0.00000 0.560 0.730 Fe 0.50000 0.00000 0.00000 0.440 0.730 Mn 0.50260 0.25130 0.02220 0.560 0.640 Fe 0.50260 0.25130 0.02220 0.440 0.640 Si 0.43750 0.10460 0.62450 0.970 0.540 Fe 0.43750 0.10460 0.62450 0.030 0.540 O 0.34130 0.00000 0.50000 1.000 1.110 O 0.56400 0.12800 0.55820 1.000 0.980 O 0.43160 0.21580 0.55510 1.000 0.870 O 0.41990 0.08410 0.84910 1.000 0.680 Cl 0.16800 0.08400 0.77560 0.550 2.090 OH 0.16800 0.08400 0.77560 0.450 2.090 OH 0.33660 0.16830 0.13300 1.000 0.910 OH 0.58090 0.16180 0.14500 1.000 0.890 OH 0.33333 0.66667 0.12180 1.000 0.400 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 27.13528669 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.58 16.75 11.6558 1 0 0 12.34 74.31 7.1700 0 0 1 13.16 6.75 6.7295 1 1 0 14.50 12.34 6.1070 0 1 1 15.20 2.48 5.8279 2 0 0 18.08 4.34 4.9068 1 1 1 19.63 5.40 4.5224 2 0 1 20.16 4.14 4.4055 2 1 0 23.70 7.04 3.7536 1 2 1 24.84 26.92 3.5850 0 0 2 26.00 14.74 3.4266 0 1 2 26.00 1.24 3.4266 1 0 2 26.49 3.34 3.3647 2 2 0 28.20 1.05 3.1640 1 1 2 29.25 1.71 3.0535 0 2 2 29.32 3.49 3.0460 2 2 1 30.68 10.75 2.9140 4 0 0 32.19 3.91 2.7807 1 2 2 32.19 1.07 2.7807 2 1 2 33.19 96.33 2.6995 0 4 1 33.19 3.67 2.6995 4 0 1 37.52 2.09 2.3971 4 1 1 37.64 2.49 2.3900 0 0 3 39.87 34.94 2.2612 0 4 2 39.87 18.06 2.2612 4 0 2 43.06 1.03 2.1008 1 2 3 43.06 1.45 2.1008 2 1 3 47.30 1.68 1.9218 1 3 3 47.30 1.05 1.9218 3 1 3 49.31 8.30 1.8479 4 0 3 49.31 16.76 1.8479 0 4 3 51.59 1.97 1.7717 1 0 4 54.55 24.53 1.6824 4 4 0 55.03 2.34 1.6688 0 5 3 56.16 15.71 1.6379 4 4 1 56.24 1.25 1.6356 3 3 3 60.65 9.68 1.5268 4 0 4 60.65 5.98 1.5268 0 4 4 60.82 5.30 1.5230 4 4 2 63.49 1.52 1.4652 4 1 4 63.89 1.25 1.4570 8 0 0 65.04 1.83 1.4340 0 0 5 65.36 9.35 1.4278 8 0 1 68.05 1.37 1.3778 4 5 2 68.16 4.36 1.3757 4 4 3 69.66 2.92 1.3498 0 8 2 69.66 3.88 1.3498 8 0 2 73.62 4.13 1.2866 4 0 5 76.22 1.02 1.2492 1 4 5 76.59 1.41 1.2440 0 8 3 76.59 3.74 1.2440 8 0 3 85.98 3.12 1.1306 0 8 4 85.98 1.32 1.1306 8 0 4 88.42 1.61 1.1056 0 4 6 89.88 3.84 1.0913 4 4 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.