CELL PARAMETERS: 13.38748 13.38748 7.142490 90.00000 90.00000 120.0000 SPACE GROUP: P-3m1 Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 0.083 1.217 Fe 0.25509 0.00000 0.00000 0.500 0.931 Fe 0.50000 0.00000 0.00000 0.250 0.783 Fe 0.50260 0.25130 0.01962 0.500 0.744 Si 0.43701 0.10405 0.62671 1.000 0.523 O 0.34138 0.00000 0.50000 0.500 0.985 O 0.56364 0.12728 0.56090 0.500 0.873 O 0.43080 0.21540 0.55784 0.500 0.962 O 0.41962 0.08282 0.84954 1.000 0.776 Cl 0.16942 0.08471 0.77396 0.305 1.413 OH 0.16489 0.08244 0.87692 0.195 1.101 OH 0.33478 0.16739 0.13043 0.500 1.018 H 0.33464 0.16732 0.23669 0.500 1.221 OH 0.58150 0.16299 0.14453 0.500 0.832 H 0.57837 0.15675 0.25985 0.500 0.999 OH 0.33333 0.66667 0.12616 0.167 0.872 H 0.33333 0.66667 0.27157 0.167 1.046 O 0.10307 0.10307 0.50000 0.092 7.185 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 3.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 9.463428924 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.64 48.66 11.5939 1 0 0 12.40 21.58 7.1425 0 0 1 13.24 32.39 6.6937 1 1 0 14.57 29.03 6.0811 0 1 1 14.57 5.20 6.0811 1 0 1 15.29 1.08 5.7969 2 0 0 18.17 1.85 4.8841 1 1 1 19.73 26.21 4.5010 2 0 1 20.27 10.71 4.3821 2 1 0 23.82 23.48 3.7351 1 2 1 23.82 1.86 3.7351 2 1 1 24.93 13.20 3.5712 0 0 2 26.11 13.41 3.4130 0 1 2 26.11 3.65 3.4130 1 0 2 26.63 18.28 3.3469 2 2 0 27.74 1.13 3.2156 3 1 0 29.37 4.58 3.0406 0 2 2 32.33 3.38 2.7683 1 2 2 32.33 2.37 2.7683 2 1 2 33.35 99.63 2.6858 0 4 1 35.47 4.53 2.5300 4 1 0 37.71 4.03 2.3848 4 1 1 37.77 1.59 2.3808 0 0 3 38.59 1.35 2.3322 1 0 3 38.82 1.48 2.3188 5 0 0 40.05 18.30 2.2505 0 4 2 40.05 14.00 2.2505 4 0 2 40.90 1.70 2.2055 0 5 1 40.90 2.27 2.2055 5 0 1 40.97 1.07 2.2023 2 0 3 43.17 3.00 2.0947 4 2 1 43.23 1.93 2.0920 1 2 3 43.23 2.53 2.0920 2 1 3 46.69 1.38 1.9448 0 5 2 47.01 1.22 1.9323 6 0 0 47.50 1.50 1.9134 1 3 3 48.74 1.19 1.8676 2 4 2 49.05 2.86 1.8565 5 2 0 49.52 1.73 1.8397 4 0 3 49.52 14.42 1.8397 0 4 3 51.78 1.79 1.7648 1 0 4 52.77 1.12 1.7338 1 4 3 53.36 1.61 1.7163 6 1 1 54.83 25.62 1.6734 4 4 0 55.27 3.28 1.6611 0 5 3 55.55 1.05 1.6536 2 1 4 56.45 7.59 1.6293 4 4 1 56.50 1.42 1.6280 3 3 3 58.84 2.92 1.5685 2 6 1 60.91 5.19 1.5203 0 4 4 60.91 9.07 1.5203 4 0 4 61.13 2.12 1.5153 4 4 2 62.54 1.02 1.4844 5 4 0 63.76 1.68 1.4589 1 4 4 63.76 2.80 1.4589 4 1 4 64.03 1.33 1.4534 4 5 1 65.28 1.60 1.4285 0 0 5 65.71 8.79 1.4203 8 0 1 67.10 1.76 1.3941 3 3 4 68.40 2.30 1.3707 4 5 2 68.50 2.87 1.3691 4 4 3 70.02 2.20 1.3429 0 8 2 70.02 1.98 1.3429 8 0 2 73.47 1.63 1.2882 9 0 0 73.93 3.95 1.2813 4 0 5 74.85 1.45 1.2678 0 9 1 74.85 1.05 1.2678 9 0 1 75.42 1.07 1.2597 5 4 3 76.54 1.13 1.2439 1 4 5 76.98 2.97 1.2379 8 0 3 81.61 1.29 1.1789 8 1 3 86.42 2.80 1.1253 0 8 4 86.42 1.09 1.1253 8 0 4 88.80 1.30 1.1012 0 4 6 88.80 1.30 1.1012 0 4 6 XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.