Prosopite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100181 Pudovkina Z V, Chernitsova N M, Pyatenko Y A Journal of Structural Chemistry 14 (1973) 345-347 Refinement of the crystalline structure of prosopite, CaAl2F4(OH)4 _database_code_amcsd 0014057 CELL PARAMETERS: 6.7030 11.1510 7.3670 90.000 94.980 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.46060 0.25000 1.000 0.670 Al 0.25000 0.25000 0.00000 1.000 0.570 Al 0.00000 0.14070 0.25000 1.000 0.550 F 0.07610 0.38100 0.96250 1.000 0.880 F 0.18180 0.02440 0.28190 1.000 0.940 OH 0.19980 0.26320 0.24390 1.000 0.590 OH 0.02310 0.15340 0.99710 1.000 0.640 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 10 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 13.84675169 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.47 5.85 5.7290 1 1 0 20.00 7.22 4.4397 0 2 1 20.36 100.00 4.3612 1 1 1 24.25 8.73 3.6696 0 0 2 26.70 7.04 3.3388 2 0 0 27.46 15.46 3.2478 1 3 0 29.13 27.23 3.0653 0 2 2 29.60 12.24 3.0175 -1 3 1 29.88 1.00 2.9905 1 1 2 30.57 1.16 2.9246 1 3 1 31.22 12.27 2.8645 2 2 0 32.11 1.32 2.7878 0 4 0 32.70 4.26 2.7384 -2 2 1 37.76 5.01 2.3826 1 3 2 37.98 1.11 2.3693 2 0 2 38.40 2.41 2.3443 -2 2 2 38.94 23.87 2.3129 -1 1 3 40.64 16.15 2.2198 0 4 2 41.36 3.94 2.1828 3 1 0 42.23 26.28 2.1399 2 4 0 43.38 4.83 2.0858 -2 4 1 44.23 1.24 2.0476 -1 5 1 44.77 9.80 2.0243 2 4 1 44.92 3.43 2.0179 1 5 1 45.47 3.71 1.9950 -1 3 3 46.56 9.06 1.9504 -3 1 2 47.46 4.50 1.9156 1 3 3 47.62 17.07 1.9097 3 3 0 49.69 22.57 1.8348 0 0 4 50.26 12.35 1.8155 3 3 1 50.38 3.57 1.8112 1 5 2 50.43 2.45 1.8096 3 1 2 50.67 3.53 1.8016 0 6 1 52.33 3.24 1.7482 -3 3 2 53.57 1.54 1.7108 1 1 4 55.01 4.98 1.6694 4 0 0 55.45 3.40 1.6570 -2 4 3 55.91 3.77 1.6446 3 3 2 56.56 1.67 1.6272 -1 3 4 56.68 3.76 1.6239 2 6 0 56.74 1.23 1.6223 -1 5 3 57.61 3.85 1.6001 -2 2 4 57.62 5.73 1.5998 -2 6 1 58.75 1.98 1.5716 2 6 1 58.84 3.10 1.5694 1 3 4 58.90 2.59 1.5680 2 4 3 59.11 6.10 1.5629 -3 3 3 59.67 1.82 1.5495 1 7 0 60.85 4.78 1.5223 -1 7 1 60.89 4.11 1.5213 3 5 1 65.10 1.62 1.4328 -2 4 4 65.59 1.93 1.4234 4 2 2 66.98 1.30 1.3971 1 1 5 67.16 1.88 1.3939 0 8 0 67.56 1.16 1.3865 4 4 1 68.19 5.35 1.3752 -3 3 4 68.87 2.47 1.3632 -3 5 3 69.10 1.01 1.3593 -1 3 5 69.29 5.55 1.3561 2 4 4 71.01 2.21 1.3274 2 6 3 73.68 4.16 1.2857 5 1 1 74.19 1.17 1.2782 -4 4 3 74.31 1.72 1.2764 3 3 4 76.71 2.09 1.2423 -2 6 4 77.05 2.14 1.2378 -4 6 1 79.13 2.34 1.2103 -5 1 3 80.05 2.47 1.1987 1 9 1 80.29 1.04 1.1958 -1 7 4 81.20 2.55 1.1847 4 0 4 84.02 1.45 1.1519 0 6 5 85.34 1.06 1.1375 -4 6 3 86.61 1.55 1.1240 3 3 5 87.47 1.06 1.1151 0 10 0 89.25 2.71 1.0974 -1 9 3 89.85 1.62 1.0917 -6 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.