Hentschelite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061015 Sieber N H W, Tillmanns E, Hofmeister W Acta Crystallographica C43 (1987) 1855-1857 Structure of hentschelite, CuFe2(PO4)2(OH)2, a new member of the lazulite group Locality: silicified barite vein, Reichenbach, Odenwald, Germany CELL PARAMETERS: 7.0300 7.8400 7.3300 90.000 118.180 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.00000 1.000 0.711 Fe 0.27990 0.27380 0.01220 1.000 0.537 P 0.50020 0.09700 0.74850 1.000 0.371 O 0.29280 -0.01020 0.63480 1.000 0.734 O 0.47510 0.21530 0.90260 1.000 0.892 O 0.69010 -0.03180 0.86260 1.000 0.734 O 0.55030 0.20350 0.59900 1.000 0.813 OH 0.52260 0.37110 0.27030 1.000 0.568 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 7 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 18.47446306 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.39 20.38 6.1538 -1 0 1 17.79 21.60 4.9861 0 1 1 18.33 61.97 4.8407 -1 1 1 24.14 3.47 3.6864 1 0 1 26.60 33.64 3.3514 0 2 1 26.72 100.00 3.3360 1 1 1 26.89 74.35 3.3159 -1 1 2 26.91 1.88 3.3128 1 2 0 26.97 18.66 3.3062 -1 2 1 27.61 14.93 3.2306 0 0 2 27.82 16.89 3.2073 -2 1 1 28.81 4.66 3.0984 2 0 0 29.02 20.64 3.0769 -2 0 2 31.04 1.93 2.8815 2 1 0 33.37 18.44 2.6855 1 2 1 33.50 1.07 2.6749 -1 2 2 34.27 18.35 2.6169 -2 2 1 36.03 11.02 2.4931 0 2 2 36.98 11.16 2.4308 2 2 0 37.11 17.28 2.4227 0 3 1 37.15 10.01 2.4204 -2 2 2 37.16 3.02 2.4193 -1 0 3 37.34 6.93 2.4080 1 3 0 37.39 13.39 2.4054 -1 3 1 38.76 2.32 2.3230 1 1 2 38.96 4.17 2.3117 -1 1 3 39.01 8.29 2.3090 -3 0 1 39.44 10.83 2.2847 2 1 1 39.75 6.18 2.2675 -2 1 3 40.74 13.30 2.2149 -3 1 1 40.85 1.11 2.2090 -3 1 2 42.40 6.56 2.1320 1 3 1 42.51 19.72 2.1267 -1 3 2 43.58 1.60 2.0768 0 1 3 43.80 2.25 2.0667 1 2 2 43.98 2.66 2.0587 -1 2 3 44.15 5.22 2.0513 -3 0 3 44.42 9.08 2.0396 2 2 1 44.70 1.06 2.0274 -2 2 3 45.41 3.04 1.9974 3 1 0 45.72 14.76 1.9845 -3 1 3 46.32 9.22 1.9600 0 4 0 48.21 1.83 1.8876 0 2 3 48.73 3.60 1.8687 1 4 0 48.76 1.13 1.8676 -1 4 1 49.45 1.86 1.8432 2 0 2 49.84 1.28 1.8297 -2 0 4 50.89 2.45 1.7943 2 1 2 52.04 7.04 1.7574 -4 0 2 52.46 7.06 1.7443 1 1 3 52.50 4.02 1.7431 3 0 1 53.00 1.87 1.7278 -1 4 2 53.01 3.52 1.7275 -3 3 2 53.43 2.15 1.7149 -4 1 2 54.78 21.09 1.6757 0 4 2 55.06 12.70 1.6680 2 2 2 55.27 5.63 1.6620 0 3 3 55.42 25.30 1.6580 -2 2 4 55.47 3.98 1.6564 2 4 0 55.56 1.41 1.6542 -4 1 3 56.54 4.79 1.6276 1 2 3 56.81 8.09 1.6205 3 3 0 57.01 4.54 1.6153 0 0 4 57.08 9.60 1.6136 -3 3 3 59.50 2.50 1.5537 -4 2 3 59.69 10.77 1.5492 4 0 0 60.15 7.36 1.5385 -4 0 4 60.82 1.50 1.5229 -1 4 3 60.95 1.14 1.5201 1 5 0 60.96 2.63 1.5198 4 1 0 60.98 1.54 1.5195 -1 5 1 61.40 1.04 1.5101 -2 4 3 62.12 3.34 1.4942 -3 4 1 62.96 8.31 1.4763 1 3 3 63.83 1.30 1.4583 -4 3 2 64.23 2.14 1.4502 3 3 1 64.26 2.44 1.4496 0 4 3 64.38 1.13 1.4471 2 1 3 64.52 1.00 1.4443 -3 0 5 64.59 3.45 1.4429 1 5 1 64.82 1.67 1.4383 -2 1 5 65.14 4.60 1.4320 -2 5 1 65.17 2.91 1.4315 3 1 2 65.52 2.30 1.4247 -4 3 1 65.74 3.02 1.4205 -4 3 3 65.74 4.73 1.4204 -3 1 5 65.91 2.27 1.4171 -3 4 3 66.58 1.05 1.4045 -1 0 5 67.54 1.08 1.3868 1 1 4 68.02 1.20 1.3783 2 2 3 68.08 2.00 1.3772 -5 1 2 68.21 1.13 1.3748 -5 1 3 68.44 1.36 1.3708 -2 2 5 70.08 1.03 1.3427 2 4 2 71.75 2.09 1.3155 -5 2 3 71.82 1.03 1.3144 -5 1 4 72.05 2.85 1.3108 2 5 1 72.20 10.78 1.3085 -4 4 2 72.26 2.40 1.3075 -2 5 3 72.58 1.24 1.3025 3 4 1 72.93 2.23 1.2972 -3 5 1 73.34 1.82 1.2909 4 2 1 73.80 1.44 1.2840 -4 4 1 73.96 1.03 1.2816 -4 2 5 74.62 1.40 1.2719 3 3 2 74.90 2.93 1.2678 -5 2 1 75.16 1.15 1.2641 -3 3 5 77.09 2.64 1.2371 -1 3 5 77.50 1.21 1.2316 1 6 1 77.83 1.23 1.2273 0 2 5 79.65 1.54 1.2037 -4 3 5 79.73 3.13 1.2027 -2 6 2 80.57 1.45 1.1923 -5 3 1 81.83 1.74 1.1771 -1 5 4 82.07 1.33 1.1742 -5 2 5 83.17 5.08 1.1615 2 2 4 84.39 1.09 1.1478 1 1 5 84.72 1.69 1.1441 -2 6 3 87.63 1.17 1.1135 -5 3 5 87.73 1.15 1.1125 1 2 5 87.81 1.11 1.1116 5 1 1 88.63 1.79 1.1035 0 7 1 88.77 1.25 1.1021 1 7 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.