Kleinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060329 Giester G, Mikenda W, Pertlik F Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 49-56 Kleinite from Terlingua, Brewster County, Texas: Investigations by single crystal X-ray diffraction, and vibrational spectroscopy Locality: Terlingua, Brewster County, Texas, USA _database_code_amcsd 0014883 CELL PARAMETERS: 6.7100 6.7100 11.2640 90.000 90.000 120.000 SPACE GROUP: P6_3/mmc ATOM X Y Z OCCUPANCY ISO(B) Hg 0.33333 0.66667 0.25000 1.000 1.553 Hg 0.50000 0.00000 0.00000 1.000 1.369 N 0.33333 0.66667 0.06250 1.000 1.579 S 0.00000 0.00000 0.25000 0.250 12.186 S -0.03640 -0.07280 0.25000 0.250 3.378 Cl 0.00000 0.00000 0.00000 1.000 5.685 Wa 0.60620 0.80310 0.75000 0.100 3.632 Wa 0.66820 0.83410 0.00000 0.100 3.000 Wa 0.33333 0.66667 0.75000 0.100 7.027 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 250.0051269 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.25 46.35 5.8110 1 0 0 15.73 46.22 5.6320 0 0 2 17.17 39.04 5.1643 1 0 1 21.98 7.37 4.0442 1 0 2 26.57 1.63 3.3550 1 1 0 28.30 7.58 3.1536 1 0 3 30.77 41.37 2.9055 2 0 0 31.03 40.70 2.8823 1 1 2 31.78 34.57 2.8160 0 0 4 31.81 9.13 2.8134 2 0 1 34.74 100.00 2.5821 2 0 2 35.42 11.47 2.5341 1 0 4 39.21 3.51 2.2979 2 0 3 41.10 8.67 2.1964 2 1 0 41.91 7.53 2.1558 2 1 1 43.06 3.84 2.1005 1 0 5 44.26 2.10 2.0463 2 1 2 44.82 28.11 2.0221 2 0 4 47.99 3.54 1.8958 2 1 3 48.49 1.93 1.8773 0 0 6 49.78 9.77 1.8317 3 0 2 51.32 2.30 1.7803 2 0 5 52.86 7.47 1.7319 2 1 4 54.72 18.93 1.6775 2 2 0 56.14 7.86 1.6383 1 1 6 57.15 3.33 1.6117 3 1 0 57.31 8.11 1.6077 2 2 2 57.79 2.65 1.5954 3 1 1 58.54 19.98 1.5768 2 0 6 58.71 2.70 1.5726 2 1 5 62.74 1.51 1.4810 3 1 3 64.10 3.84 1.4528 4 0 0 64.68 19.83 1.4412 2 2 4 66.40 2.95 1.4080 0 0 8 66.46 12.54 1.4067 4 0 2 66.89 3.68 1.3988 3 1 4 68.58 1.47 1.3684 1 0 8 69.76 3.55 1.3481 3 0 6 70.66 1.69 1.3331 3 2 0 71.23 1.17 1.3239 3 2 1 72.05 1.32 1.3108 3 1 5 73.33 4.96 1.2911 4 0 4 74.95 4.88 1.2671 2 0 8 76.09 2.66 1.2509 2 2 6 77.10 4.33 1.2371 4 1 2 79.55 2.16 1.2049 3 2 4 81.14 1.78 1.1853 2 1 8 84.29 5.88 1.1489 4 0 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.