P LATTICE,NONEQUIV.ATOMS 6 14 P21/n MODE OF CALC=RELA unit=bohr 24.078512 9.409513 9.601698 90.000000 90.000000112.026000 ATOM -1: X=0.05954000 Y=0.22284000 Z=0.70380000 MULT= 4 ISPLIT= 8 -1: X=0.94046000 Y=0.77716000 Z=0.29620000 -1: X=0.44046000 Y=0.27716000 Z=0.20380000 -1: X=0.55954000 Y=0.72284000 Z=0.79620000 F NPT= 781 R0=.000100000 RMT= 1.32 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03439000 Y=0.31829000 Z=0.19070000 MULT= 4 ISPLIT= 8 -2: X=0.96561000 Y=0.68171000 Z=0.80930000 -2: X=0.46561000 Y=0.18171000 Z=0.69070000 -2: X=0.53439000 Y=0.81829000 Z=0.30930000 F NPT= 781 R0=.000100000 RMT= 1.32 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.36431000 Y=0.01231000 Z=0.56340000 MULT= 4 ISPLIT= 8 -3: X=0.63569000 Y=0.98769000 Z=0.43660000 -3: X=0.13569000 Y=0.48769000 Z=0.06340000 -3: X=0.86431000 Y=0.51231000 Z=0.93660000 F NPT= 781 R0=.000100000 RMT= 1.32 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25154000 Y=0.41554000 Z=0.42340000 MULT= 4 ISPLIT= 8 -4: X=0.74846000 Y=0.58446000 Z=0.57660000 -4: X=0.24846000 Y=0.08446000 Z=0.92340000 -4: X=0.75154000 Y=0.91554000 Z=0.07660000 F NPT= 781 R0=.000100000 RMT= 1.32 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33176000 Y=0.38107000 Z=0.09913000 MULT= 4 ISPLIT= 8 -5: X=0.66824000 Y=0.61893000 Z=0.90087000 -5: X=0.16824000 Y=0.11893000 Z=0.59913000 -5: X=0.83176000 Y=0.88107000 Z=0.40087000 Ge NPT= 781 R0=.000050000 RMT= 1.65 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.50000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.65 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000