P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 24.539984 13.452960 13.980194 90.000000 90.000000 90.000000 ATOM -1: X=0.13903000 Y=0.25000000 Z=0.36600000 MULT= 4 ISPLIT= 8 -1: X=0.86097000 Y=0.75000000 Z=0.63400000 -1: X=0.63903000 Y=0.25000000 Z=0.13400000 -1: X=0.36097000 Y=0.75000000 Z=0.86600000 Xe NPT= 781 R0=.000010000 RMT= 1.62 Z: 54.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 1.68 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 -3: X=0.47310000 Y=0.05970000 Z=0.27580000 MULT= 8 ISPLIT= 8 -3: X=0.52690000 Y=0.94030000 Z=0.72420000 -3: X=0.97310000 Y=0.05970000 Z=0.22420000 -3: X=0.02690000 Y=0.94030000 Z=0.77580000 -3: X=0.02690000 Y=0.55970000 Z=0.77580000 -3: X=0.97310000 Y=0.44030000 Z=0.22420000 -3: X=0.52690000 Y=0.55970000 Z=0.72420000 -3: X=0.47310000 Y=0.44030000 Z=0.27580000 F NPT= 781 R0=.000100000 RMT= 1.60 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=0.12830000 Y=0.05670000 Z=0.04230000 MULT= 8 ISPLIT= 8 -4: X=0.87170000 Y=0.94330000 Z=0.95770000 -4: X=0.62830000 Y=0.05670000 Z=0.45770000 -4: X=0.37170000 Y=0.94330000 Z=0.54230000 -4: X=0.37170000 Y=0.55670000 Z=0.54230000 -4: X=0.62830000 Y=0.44330000 Z=0.45770000 -4: X=0.87170000 Y=0.55670000 Z=0.95770000 -4: X=0.12830000 Y=0.44330000 Z=0.04230000 F NPT= 781 R0=.000100000 RMT= 1.60 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=0.47310000 Y=0.25000000 Z=0.57080000 MULT= 4 ISPLIT= 8 -5: X=0.52690000 Y=0.75000000 Z=0.42920000 -5: X=0.97310000 Y=0.25000000 Z=0.92920000 -5: X=0.02690000 Y=0.75000000 Z=0.07080000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.26880000 Y=0.25000000 Z=0.26980000 MULT= 4 ISPLIT= 8 -6: X=0.73120000 Y=0.75000000 Z=0.73020000 -6: X=0.76880000 Y=0.25000000 Z=0.23020000 -6: X=0.23120000 Y=0.75000000 Z=0.76980000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.15300000 Y=0.50300000 Z=0.40570000 MULT= 8 ISPLIT= 8 -7: X=0.84700000 Y=0.49700000 Z=0.59430000 -7: X=0.65300000 Y=0.50300000 Z=0.09430000 -7: X=0.34700000 Y=0.49700000 Z=0.90570000 -7: X=0.34700000 Y=0.00300000 Z=0.90570000 -7: X=0.65300000 Y=0.99700000 Z=0.09430000 -7: X=0.84700000 Y=0.00300000 Z=0.59430000 -7: X=0.15300000 Y=0.99700000 Z=0.40570000 F NPT= 781 R0=.000100000 RMT= 1.60 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 -8: X=0.03420000 Y=0.25000000 Z=0.53140000 MULT= 4 ISPLIT= 8 -8: X=0.96580000 Y=0.75000000 Z=0.46860000 -8: X=0.53420000 Y=0.25000000 Z=0.96860000 -8: X=0.46580000 Y=0.75000000 Z=0.03140000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.21360000 Y=0.25000000 Z=0.57410000 MULT= 4 ISPLIT= 8 -9: X=0.78640000 Y=0.75000000 Z=0.42590000 -9: X=0.71360000 Y=0.25000000 Z=0.92590000 -9: X=0.28640000 Y=0.75000000 Z=0.07410000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000