Turkestanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060525 Kabalov Yu K, Sokolova E V, Pautov L A, Schneider J Crystallography Reports 43 (1998) 584-588 Crystal structure of a new mineral turkestanite: a calcium analogue of steacyite Locality: Dzhelisu massif, Alayskiy range, Tien Shan, Kyrgyzstan Note: calculated Biso's disagree with reported values Note: z(O3) adjusted to match reported bond lengths _database_code_amcsd 0012357 CELL PARAMETERS: 7.5630 7.5630 14.7230 90.000 90.000 90.000 SPACE GROUP: P4/mcc ATOM X Y Z OCCUPANCY ISO(B) Th 0.00000 0.00000 0.25000 1.000 0.850 Ca 0.00000 0.50000 0.25000 0.700 0.700 Na 0.00000 0.50000 0.25000 0.250 0.700 K 0.00000 0.00000 0.00000 0.530 1.800 Si 0.25970 0.33580 0.10730 1.000 2.800 O 0.22900 0.31000 0.00000 1.000 3.300 O 0.45400 0.26100 0.13370 1.000 2.600 O 0.11100 0.25800 0.15740 1.000 2.600 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 32.59171475 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.70 37.22 7.5630 1 0 0 12.02 45.65 7.3615 0 0 2 16.58 28.61 5.3478 1 1 0 16.81 100.00 5.2752 1 0 2 20.53 17.07 4.3267 1 1 2 26.35 63.92 3.3823 2 1 0 26.50 72.01 3.3637 2 0 2 26.94 63.24 3.3096 1 0 4 27.05 15.81 3.2964 2 1 1 29.05 25.55 3.0734 2 1 2 29.46 11.04 3.0320 1 1 4 32.14 1.70 2.7849 2 1 3 33.51 18.05 2.6739 2 2 0 33.99 63.84 2.6376 2 0 4 35.61 15.49 2.5210 3 0 0 35.73 9.77 2.5133 2 2 2 36.06 16.90 2.4905 2 1 4 36.62 2.28 2.4538 0 0 6 37.61 6.20 2.3916 3 1 0 37.72 5.15 2.3850 3 0 2 38.57 5.06 2.3341 1 0 6 39.62 6.83 2.2746 3 1 2 40.44 3.76 2.2303 1 1 6 41.75 24.30 2.1633 2 2 4 42.03 3.80 2.1499 3 1 3 43.13 5.94 2.0976 3 2 0 43.51 5.42 2.0799 3 0 4 43.58 2.57 2.0766 3 2 1 43.99 11.21 2.0584 2 0 6 44.93 18.84 2.0173 3 2 2 45.21 10.59 2.0055 3 1 4 45.68 17.21 1.9862 2 1 6 48.12 11.43 1.8908 4 0 0 49.53 8.36 1.8404 0 0 8 49.70 3.43 1.8343 4 1 0 49.79 6.44 1.8313 4 0 2 50.05 13.92 1.8224 3 2 4 50.12 2.38 1.8202 4 1 1 50.48 11.26 1.8079 2 2 6 51.08 2.24 1.7882 1 0 8 51.25 1.37 1.7826 3 3 0 51.33 10.09 1.7799 4 1 2 52.01 7.27 1.7584 3 0 6 52.59 2.84 1.7402 1 1 8 52.84 1.71 1.7325 3 3 2 53.50 2.32 1.7127 3 1 6 54.24 10.93 1.6911 4 2 0 54.57 4.08 1.6818 4 0 4 55.53 2.42 1.6548 2 0 8 55.77 13.62 1.6482 4 2 2 56.01 11.94 1.6417 4 1 4 56.96 13.40 1.6166 2 1 8 57.44 1.40 1.6044 3 3 4 57.83 1.98 1.5944 3 2 6 60.22 6.24 1.5367 4 2 4 61.13 5.58 1.5160 2 2 8 61.28 4.24 1.5126 4 3 0 61.96 3.37 1.4977 4 0 6 62.48 4.48 1.4864 3 0 8 62.63 1.83 1.4832 5 1 0 62.71 2.62 1.4816 4 3 2 62.71 2.09 1.4816 5 0 2 62.99 1.77 1.4758 5 1 1 63.30 2.75 1.4692 4 1 6 63.82 2.57 1.4585 3 1 8 64.04 1.93 1.4540 5 1 2 64.48 3.05 1.4452 1 0 10 64.62 1.51 1.4422 3 3 6 66.59 4.30 1.4044 5 2 0 66.87 4.04 1.3991 4 3 4 66.87 4.61 1.3991 5 0 4 67.23 4.66 1.3925 4 2 6 67.73 3.07 1.3834 3 2 8 67.95 3.10 1.3795 5 2 2 68.16 1.65 1.3757 5 1 4 68.37 5.38 1.3720 2 0 10 69.65 1.70 1.3499 2 1 10 71.18 1.30 1.3247 5 1 5 71.54 4.78 1.3188 4 0 8 71.75 2.26 1.3154 4 4 2 71.96 2.28 1.3121 5 2 4 72.80 1.97 1.2992 4 1 8 73.56 1.47 1.2876 5 0 6 73.56 4.23 1.2876 4 3 6 74.25 1.12 1.2774 5 3 2 74.79 1.48 1.2694 5 1 6 75.68 4.30 1.2566 4 4 4 75.89 1.30 1.2538 3 1 10 76.50 4.94 1.2452 4 2 8 76.64 2.12 1.2433 6 1 0 76.71 1.60 1.2424 6 0 2 77.93 1.82 1.2260 6 1 2 78.13 2.23 1.2233 5 3 4 78.47 2.04 1.2189 5 2 6 79.07 2.03 1.2111 1 0 12 79.54 4.85 1.2051 3 2 10 80.28 1.43 1.1958 6 2 0 80.55 2.97 1.1925 6 0 4 81.56 3.54 1.1803 6 2 2 81.76 1.82 1.1780 6 1 4 82.09 1.53 1.1740 4 4 6 82.56 3.26 1.1686 4 3 8 82.69 1.75 1.1670 2 0 12 82.76 1.96 1.1662 5 4 2 83.16 1.34 1.1617 4 0 10 83.76 1.51 1.1549 5 1 8 83.89 1.54 1.1534 2 1 12 84.35 2.55 1.1482 4 1 10 85.35 4.68 1.1373 6 2 4 86.55 2.70 1.1247 5 4 4 86.88 1.98 1.1212 6 0 6 87.34 2.61 1.1165 5 2 8 87.47 2.04 1.1151 2 2 12 87.54 2.12 1.1144 6 3 2 87.93 3.47 1.1104 4 2 10 88.07 2.02 1.1091 6 1 6 89.85 1.28 1.0917 3 1 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.