86 GeS_2 & cF72 & Fdd2-C_{2v}^{17} (#43) & Wyckoff, Vol. I, pp. 324-6 Ge 11.66000000 0.00000000 0.00000000 Ge 0.00000000 0.00000000 0.00000000 Ge 2.91500000 5.58500000 1.71500000 Ge 1.45750000 3.08292000 0.00000000 Ge 4.37250000 2.50208000 1.71500000 Ge 1.45750000 8.66792000 1.71500000 S 0.25652000 1.80954000 1.25538000 S 3.17152000 3.77546000 2.97038000 S 2.65848000 7.39454000 2.97038000 S 4.69898000 5.89776000 0.45962000 S 1.13102000 5.27224000 0.45962000 Ge 5.83000000 11.17000000 0.00000000 Ge 8.74500000 16.75500000 1.71500000 Ge 7.28750000 14.25292000 0.00000000 Ge 4.37250000 8.08708000 0.00000000 Ge 10.20250000 13.67208000 1.71500000 Ge 7.28750000 19.83792000 1.71500000 S 6.08652000 12.97954000 1.25538000 S 5.57348000 9.36046000 1.25538000 S 9.00152000 14.94546000 2.97038000 S 8.48848000 18.56454000 2.97038000 S 10.52898000 17.06776000 0.45962000 S 6.96102000 16.44224000 0.45962000 Ge 11.66000000 22.34000000 0.00000000 Ge 10.20250000 19.25708000 0.00000000 S 11.40348000 20.53046000 1.25538000 Ge 5.83000000 0.00000000 3.43000000 Ge 8.74500000 5.58500000 5.14500000 Ge 7.28750000 3.08292000 3.43000000 Ge 10.20250000 2.50208000 5.14500000 Ge 7.28750000 8.66792000 5.14500000 S 6.08652000 1.80954000 4.68538000 S 9.00152000 3.77546000 6.40038000 S 8.48848000 7.39454000 6.40038000 S 4.04602000 0.31276000 2.17462000 S 10.52898000 5.89776000 3.88962000 S 6.96102000 5.27224000 3.88962000 S 6.55292000 2.79250000 1.52292000 S 9.46792000 2.79250000 3.23792000 S 8.02208000 8.37750000 3.23792000 Ge 11.66000000 11.17000000 3.43000000 Ge 10.20250000 8.08708000 3.43000000 S 11.40348000 9.36046000 4.68538000 S 9.87602000 11.48276000 2.17462000 S 10.93708000 8.37750000 1.52292000 Ge 11.66000000 0.00000000 6.86000000 S 9.87602000 0.31276000 5.60462000 Ge 0.00000000 22.34000000 0.00000000 Ge 0.00000000 11.17000000 3.43000000 Ge 2.91500000 16.75500000 5.14500000 Ge 1.45750000 14.25292000 3.43000000 Ge 4.37250000 13.67208000 5.14500000 Ge 1.45750000 19.83792000 5.14500000 S 0.25652000 12.97954000 4.68538000 S 3.17152000 14.94546000 6.40038000 S 2.65848000 18.56454000 6.40038000 S 1.78398000 10.85724000 2.17462000 S 4.69898000 17.06776000 3.88962000 S 1.13102000 16.44224000 3.88962000 S 0.72292000 13.96250000 1.52292000 S 3.63792000 13.96250000 3.23792000 S 2.19208000 19.54750000 3.23792000 Ge 5.83000000 22.34000000 3.43000000 Ge 4.37250000 19.25708000 3.43000000 S 5.57348000 20.53046000 4.68538000 S 7.61398000 22.02724000 2.17462000 S 5.10708000 19.54750000 1.52292000 Ge 0.00000000 0.00000000 6.86000000 Ge 1.45750000 3.08292000 6.86000000 S 0.72292000 2.79250000 4.95292000 S 3.63792000 2.79250000 6.66792000 S 2.19208000 8.37750000 6.66792000 Ge 5.83000000 11.17000000 6.86000000 Ge 7.28750000 14.25292000 6.86000000 Ge 4.37250000 8.08708000 6.86000000 S 7.61398000 10.85724000 5.60462000 S 4.04602000 11.48276000 5.60462000 S 6.55292000 13.96250000 4.95292000 S 5.10708000 8.37750000 4.95292000 S 9.46792000 13.96250000 6.66792000 S 8.02208000 19.54750000 6.66792000 Ge 11.66000000 22.34000000 6.86000000 Ge 10.20250000 19.25708000 6.86000000 S 10.93708000 19.54750000 4.95292000 Ge 0.00000000 22.34000000 6.86000000 S 1.78398000 22.02724000 5.60462000 **************************************** Primitive vectors a(1) = 0.00000000 11.17000000 3.43000000 a(2) = 5.83000000 0.00000000 3.43000000 a(3) = 5.83000000 11.17000000 0.00000000 Volume = 446.73074600 Reciprocal vectors b(1) = -0.08576329 0.04476276 0.14577259 b(2) = 0.08576329 -0.04476276 0.14577259 b(3) = 0.08576329 0.04476276 -0.14577259 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ge 0.25000000 0.25000000 0.25000000 2.91500000 5.58500000 1.71500000 Ge 0.01300000 -0.01300000 0.26300000 1.45750000 3.08292000 0.00000000 Ge -0.01300000 0.01300000 -0.26300000 -1.45750000 -3.08292000 0.00000000 Ge -0.01300000 0.51300000 0.23700000 4.37250000 2.50208000 1.71500000 Ge 0.51300000 -0.01300000 0.26300000 1.45750000 8.66792000 1.71500000 S 0.24200000 0.12400000 -0.08000000 0.25652000 1.80954000 1.25538000 S 0.12400000 0.24200000 -0.28600000 -0.25652000 -1.80954000 1.25538000 S 0.33000000 0.53600000 0.00800000 3.17152000 3.77546000 2.97038000 S 0.53600000 0.33000000 0.12600000 2.65848000 7.39454000 2.97038000 S -0.35000000 -0.01600000 0.32200000 1.78398000 -0.31276000 -1.25538000 S -0.01600000 -0.35000000 0.04400000 -1.78398000 0.31276000 -1.25538000 S -0.07200000 0.20600000 0.60000000 4.69898000 5.89776000 0.45962000 S 0.20600000 -0.07200000 0.26600000 1.13102000 5.27224000 0.45962000 S -0.21500000 -0.34100000 0.46500000 0.72292000 2.79250000 -1.90708000 S -0.34100000 -0.21500000 0.09100000 -0.72292000 -2.79250000 -1.90708000 S -0.21500000 0.15900000 0.46500000 3.63792000 2.79250000 -0.19208000 S 0.15900000 -0.21500000 0.59100000 2.19208000 8.37750000 -0.19208000