P LATTICE,NONEQUIV.ATOMS 9 198 P213 MODE OF CALC=RELA unit=bohr 20.344036 20.344036 20.344036 90.000000 90.000000 90.000000 ATOM -1: X=0.02568000 Y=0.19933000 Z=0.37689000 MULT=12 ISPLIT= 8 -1: X=0.47432000 Y=0.80067000 Z=0.87689000 -1: X=0.52568000 Y=0.30067000 Z=0.62311000 -1: X=0.37689000 Y=0.02568000 Z=0.19933000 -1: X=0.97432000 Y=0.69933000 Z=0.12311000 -1: X=0.12311000 Y=0.97432000 Z=0.69933000 -1: X=0.87689000 Y=0.47432000 Z=0.80067000 -1: X=0.62311000 Y=0.52568000 Z=0.30067000 -1: X=0.19933000 Y=0.37689000 Z=0.02568000 -1: X=0.30067000 Y=0.62311000 Z=0.52568000 -1: X=0.69933000 Y=0.12311000 Z=0.97432000 -1: X=0.80067000 Y=0.87689000 Z=0.47432000 W NPT= 781 R0=.000005000 RMT= 1.76 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04496000 Y=0.04496000 Z=0.04496000 MULT= 4 ISPLIT= 4 -2: X=0.45504000 Y=0.95504000 Z=0.54496000 -2: X=0.54496000 Y=0.45504000 Z=0.95504000 -2: X=0.95504000 Y=0.54496000 Z=0.45504000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.82060000 Y=0.82060000 Z=0.82060000 MULT= 4 ISPLIT= 4 -3: X=0.67940000 Y=0.17940000 Z=0.32060000 -3: X=0.32060000 Y=0.67940000 Z=0.17940000 -3: X=0.17940000 Y=0.32060000 Z=0.67940000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.61400000 Y=0.61400000 Z=0.61400000 MULT= 4 ISPLIT= 4 -4: X=0.88600000 Y=0.38600000 Z=0.11400000 -4: X=0.11400000 Y=0.88600000 Z=0.38600000 -4: X=0.38600000 Y=0.11400000 Z=0.88600000 Mg NPT= 781 R0=.000100000 RMT= 1.93 Z: 12.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.33750000 Y=0.33750000 Z=0.33750000 MULT= 4 ISPLIT= 4 -5: X=0.16250000 Y=0.66250000 Z=0.83750000 -5: X=0.83750000 Y=0.16250000 Z=0.66250000 -5: X=0.66250000 Y=0.83750000 Z=0.16250000 Mg NPT= 781 R0=.000100000 RMT= 1.93 Z: 12.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.17850000 Y=0.25150000 Z=0.39780000 MULT=12 ISPLIT= 8 -6: X=0.32150000 Y=0.74850000 Z=0.89780000 -6: X=0.67850000 Y=0.24850000 Z=0.60220000 -6: X=0.39780000 Y=0.17850000 Z=0.25150000 -6: X=0.82150000 Y=0.75150000 Z=0.10220000 -6: X=0.10220000 Y=0.82150000 Z=0.75150000 -6: X=0.89780000 Y=0.32150000 Z=0.74850000 -6: X=0.60220000 Y=0.67850000 Z=0.24850000 -6: X=0.25150000 Y=0.39780000 Z=0.17850000 -6: X=0.24850000 Y=0.60220000 Z=0.67850000 -6: X=0.75150000 Y=0.10220000 Z=0.82150000 -6: X=0.74850000 Y=0.89780000 Z=0.32150000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.01830000 Y=0.04350000 Z=0.32840000 MULT=12 ISPLIT= 8 -7: X=0.48170000 Y=0.95650000 Z=0.82840000 -7: X=0.51830000 Y=0.45650000 Z=0.67160000 -7: X=0.32840000 Y=0.01830000 Z=0.04350000 -7: X=0.98170000 Y=0.54350000 Z=0.17160000 -7: X=0.17160000 Y=0.98170000 Z=0.54350000 -7: X=0.82840000 Y=0.48170000 Z=0.95650000 -7: X=0.67160000 Y=0.51830000 Z=0.45650000 -7: X=0.04350000 Y=0.32840000 Z=0.01830000 -7: X=0.45650000 Y=0.67160000 Z=0.51830000 -7: X=0.54350000 Y=0.17160000 Z=0.98170000 -7: X=0.95650000 Y=0.82840000 Z=0.48170000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.05380000 Y=0.78870000 Z=0.23380000 MULT=12 ISPLIT= 8 -8: X=0.44620000 Y=0.21130000 Z=0.73380000 -8: X=0.55380000 Y=0.71130000 Z=0.76620000 -8: X=0.23380000 Y=0.05380000 Z=0.78870000 -8: X=0.94620000 Y=0.28870000 Z=0.26620000 -8: X=0.26620000 Y=0.94620000 Z=0.28870000 -8: X=0.73380000 Y=0.44620000 Z=0.21130000 -8: X=0.76620000 Y=0.55380000 Z=0.71130000 -8: X=0.78870000 Y=0.23380000 Z=0.05380000 -8: X=0.71130000 Y=0.76620000 Z=0.55380000 -8: X=0.28870000 Y=0.26620000 Z=0.94620000 -8: X=0.21130000 Y=0.73380000 Z=0.44620000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.27910000 Y=0.48240000 Z=0.44920000 MULT=12 ISPLIT= 8 -9: X=0.22090000 Y=0.51760000 Z=0.94920000 -9: X=0.77910000 Y=0.01760000 Z=0.55080000 -9: X=0.44920000 Y=0.27910000 Z=0.48240000 -9: X=0.72090000 Y=0.98240000 Z=0.05080000 -9: X=0.05080000 Y=0.72090000 Z=0.98240000 -9: X=0.94920000 Y=0.22090000 Z=0.51760000 -9: X=0.55080000 Y=0.77910000 Z=0.01760000 -9: X=0.48240000 Y=0.44920000 Z=0.27910000 -9: X=0.01760000 Y=0.55080000 Z=0.77910000 -9: X=0.98240000 Y=0.05080000 Z=0.72090000 -9: X=0.51760000 Y=0.94920000 Z=0.22090000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000