Tsaregorodtsevite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060373 Sokolova E V, Rybakov V B, Pautov L A, Pushcharovskii D Yu Doklady Akademii Nauk SSSR 332 (1993) 309-312 Structural changes in tsaregorodtsevite CELL PARAMETERS: 8.9608 8.9595 8.9309 90.000 90.000 90.000 SPACE GROUP: I222 ATOM X Y Z OCCUPANCY ISO(B) N 0.00000 0.00000 0.00000 1.000 1.800 C 0.00100 0.12700 0.11600 0.333 3.800 C 0.12600 0.00700 0.11900 0.333 4.800 C 0.12100 0.11700 0.00100 0.333 4.900 Si 0.50000 0.25110 0.00000 1.000 1.080 Si 0.24910 0.00000 0.50000 1.000 1.050 Si 0.00000 0.50000 0.24980 0.500 1.090 Al 0.00000 0.50000 0.24980 0.500 1.090 O 0.00300 0.35500 0.35370 1.000 3.450 O 0.35090 -0.00100 0.35440 1.000 3.800 O 0.35310 0.35400 0.00700 1.000 3.900 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 11.82736875 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.98 28.58 6.3358 1 1 0 14.00 31.13 6.3256 1 0 1 14.00 30.94 6.3252 0 1 1 19.82 18.41 4.4804 2 0 0 19.82 19.73 4.4798 0 2 0 19.88 21.21 4.4654 0 0 2 24.35 51.20 3.6561 2 1 1 24.35 48.80 3.6558 1 2 1 24.39 49.45 3.6500 1 1 2 28.17 6.13 3.1679 2 2 0 28.22 4.95 3.1628 2 0 2 28.22 4.81 3.1626 0 2 2 31.57 3.03 2.8336 3 1 0 31.58 2.97 2.8333 1 3 0 31.58 3.09 2.8327 3 0 1 31.59 3.05 2.8323 0 3 1 31.67 2.77 2.8251 1 0 3 31.67 3.00 2.8251 0 1 3 34.72 23.34 2.5837 2 2 2 40.26 3.23 2.2402 4 0 0 40.26 2.93 2.2399 0 4 0 40.40 2.88 2.2327 0 0 4 42.82 2.42 2.1119 3 3 0 42.89 2.64 2.1085 3 0 3 42.89 2.60 2.1084 0 3 3 47.63 3.02 1.9092 3 3 2 47.67 3.55 1.9078 3 2 3 47.67 3.45 1.9077 2 3 3 52.05 2.56 1.7570 4 3 1 52.05 2.48 1.7570 3 4 1 52.05 1.02 1.7569 0 5 1 52.10 2.48 1.7553 4 1 3 52.11 2.57 1.7552 1 4 3 52.16 2.40 1.7537 3 1 4 52.16 2.36 1.7537 1 3 4 56.23 1.02 1.6358 5 2 1 56.25 1.10 1.6353 5 1 2 56.40 1.00 1.6314 1 2 5 58.25 1.75 1.5839 4 4 0 58.35 1.74 1.5814 4 0 4 58.36 1.87 1.5813 0 4 4 62.15 1.24 1.4935 6 0 0 62.16 1.14 1.4933 0 6 0 62.18 2.40 1.4928 4 4 2 62.26 2.28 1.4912 4 2 4 62.26 2.49 1.4911 2 4 4 62.39 1.12 1.4885 0 0 6 69.62 3.35 1.3505 6 2 2 69.63 3.32 1.3503 2 6 2 69.81 3.32 1.3472 2 2 6 73.27 6.85 1.2919 4 4 4 78.48 1.45 1.2187 6 3 3 78.49 1.37 1.2186 3 6 3 78.64 1.28 1.2167 3 3 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.