Umangite Milman V Acta Crystallographica B58 (2002) 437-447 Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling Locality: hypothetical structure calculated using DFT _database_code_amcsd 0009926 CELL PARAMETERS: 6.3080 6.3080 4.3500 90.000 90.000 90.000 SPACE GROUP: P-42_1m X-RAY WAVELENGTH: 1.541838 Cell Volume: 173.090 Density (g/cm3): 6.687 MAX. ABS. INTENSITY / VOLUME**2: 67.25407189 RIR: 3.275 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 19.91 1.46 4.4604 1 1 0 4 20.42 13.76 4.3500 0 0 1 2 24.86 89.04 3.5811 1 0 1 8 28.30 43.03 3.1540 2 0 0 4 28.66 59.50 3.1142 1 1 1 4 31.72 25.34 2.8210 2 1 0 8 35.15 20.15 2.5534 2 0 1 8 38.02 6.46 2.3669 2 1 1 8 40.45 58.90 2.2302 2 2 0 4 41.52 26.74 2.1750 0 0 2 2 45.47 35.43 1.9948 3 1 0 8 45.72 29.52 1.9846 2 2 1 4 46.45 22.86 1.9550 1 1 2 4 48.06 37.77 1.8931 3 0 1 8 50.32 100.00 1.8132 3 1 1 8 51.01 70.48 1.7905 2 0 2 8 52.29 7.57 1.7495 3 2 0 8 53.17 10.10 1.7225 2 1 2 8 56.71 8.08 1.6232 3 2 1 8 58.53 3.10 1.5770 4 0 0 4 59.35 5.75 1.5571 2 2 2 4 62.66 1.77 1.4826 4 0 1 8 64.57 3.59 1.4433 4 1 1 8 66.12 4.40 1.4131 1 0 3 8 66.26 1.30 1.4105 4 2 0 8 66.45 8.77 1.4069 3 3 1 4 67.98 4.44 1.3790 1 1 3 4 68.88 5.83 1.3632 3 2 2 8 70.14 5.61 1.3417 4 2 1 8 75.33 2.09 1.2616 4 3 0 8 77.10 1.57 1.2371 5 1 0 8 77.82 9.20 1.2274 3 3 2 4 78.72 5.66 1.2157 2 2 3 4 79.02 1.96 1.2117 4 3 1 8 80.46 6.47 1.1937 3 0 3 8 80.76 30.32 1.1899 5 1 1 8 81.30 16.38 1.1834 4 2 2 8 82.19 19.60 1.1729 3 1 3 8 82.32 5.16 1.1714 5 2 0 8 85.93 1.93 1.1311 5 2 1 8 87.35 2.00 1.1164 3 2 3 8 87.47 9.18 1.1151 4 4 0 4 89.89 2.55 1.0913 4 3 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.