P LATTICE,NONEQUIV.ATOMS 8 198 P213 MODE OF CALC=RELA unit=bohr 23.372133 23.372133 23.372133 90.000000 90.000000 90.000000 ATOM -1: X=0.22080000 Y=0.47120000 Z=0.49870000 MULT=12 ISPLIT= 8 -1: X=0.27920000 Y=0.52880000 Z=0.99870000 -1: X=0.72080000 Y=0.02880000 Z=0.50130000 -1: X=0.49870000 Y=0.22080000 Z=0.47120000 -1: X=0.77920000 Y=0.97120000 Z=0.00130000 -1: X=0.00130000 Y=0.77920000 Z=0.97120000 -1: X=0.99870000 Y=0.27920000 Z=0.52880000 -1: X=0.50130000 Y=0.72080000 Z=0.02880000 -1: X=0.47120000 Y=0.49870000 Z=0.22080000 -1: X=0.02880000 Y=0.50130000 Z=0.72080000 -1: X=0.97120000 Y=0.00130000 Z=0.77920000 -1: X=0.52880000 Y=0.99870000 Z=0.27920000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00200000 Y=0.27800000 Z=0.02800000 MULT=12 ISPLIT= 8 -2: X=0.49800000 Y=0.72200000 Z=0.52800000 -2: X=0.50200000 Y=0.22200000 Z=0.97200000 -2: X=0.02800000 Y=0.00200000 Z=0.27800000 -2: X=0.99800000 Y=0.77800000 Z=0.47200000 -2: X=0.47200000 Y=0.99800000 Z=0.77800000 -2: X=0.52800000 Y=0.49800000 Z=0.72200000 -2: X=0.97200000 Y=0.50200000 Z=0.22200000 -2: X=0.27800000 Y=0.02800000 Z=0.00200000 -2: X=0.22200000 Y=0.97200000 Z=0.50200000 -2: X=0.77800000 Y=0.47200000 Z=0.99800000 -2: X=0.72200000 Y=0.52800000 Z=0.49800000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28200000 Y=0.28200000 Z=0.28200000 MULT= 4 ISPLIT= 4 -3: X=0.21800000 Y=0.71800000 Z=0.78200000 -3: X=0.78200000 Y=0.21800000 Z=0.71800000 -3: X=0.71800000 Y=0.78200000 Z=0.21800000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.71900000 Y=0.71900000 Z=0.71900000 MULT= 4 ISPLIT= 4 -4: X=0.78100000 Y=0.28100000 Z=0.21900000 -4: X=0.21900000 Y=0.78100000 Z=0.28100000 -4: X=0.28100000 Y=0.21900000 Z=0.78100000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.19720000 Y=0.55400000 Z=0.25400000 MULT=12 ISPLIT= 8 -5: X=0.30280000 Y=0.44600000 Z=0.75400000 -5: X=0.69720000 Y=0.94600000 Z=0.74600000 -5: X=0.25400000 Y=0.19720000 Z=0.55400000 -5: X=0.80280000 Y=0.05400000 Z=0.24600000 -5: X=0.24600000 Y=0.80280000 Z=0.05400000 -5: X=0.75400000 Y=0.30280000 Z=0.44600000 -5: X=0.74600000 Y=0.69720000 Z=0.94600000 -5: X=0.55400000 Y=0.25400000 Z=0.19720000 -5: X=0.94600000 Y=0.74600000 Z=0.69720000 -5: X=0.05400000 Y=0.24600000 Z=0.80280000 -5: X=0.44600000 Y=0.75400000 Z=0.30280000 Cl NPT= 781 R0=.000100000 RMT= 2.47 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.05250000 Y=0.24030000 Z=0.30000000 MULT=12 ISPLIT= 8 -6: X=0.44750000 Y=0.75970000 Z=0.80000000 -6: X=0.55250000 Y=0.25970000 Z=0.70000000 -6: X=0.30000000 Y=0.05250000 Z=0.24030000 -6: X=0.94750000 Y=0.74030000 Z=0.20000000 -6: X=0.20000000 Y=0.94750000 Z=0.74030000 -6: X=0.80000000 Y=0.44750000 Z=0.75970000 -6: X=0.70000000 Y=0.55250000 Z=0.25970000 -6: X=0.24030000 Y=0.30000000 Z=0.05250000 -6: X=0.25970000 Y=0.70000000 Z=0.55250000 -6: X=0.74030000 Y=0.20000000 Z=0.94750000 -6: X=0.75970000 Y=0.80000000 Z=0.44750000 Cl NPT= 781 R0=.000100000 RMT= 2.47 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.45290000 Y=0.45290000 Z=0.45290000 MULT= 4 ISPLIT= 4 -7: X=0.04710000 Y=0.54710000 Z=0.95290000 -7: X=0.95290000 Y=0.04710000 Z=0.54710000 -7: X=0.54710000 Y=0.95290000 Z=0.04710000 Cl NPT= 781 R0=.000100000 RMT= 2.47 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -8: X=0.04830000 Y=0.04830000 Z=0.04830000 MULT= 4 ISPLIT= 4 -8: X=0.45170000 Y=0.95170000 Z=0.54830000 -8: X=0.54830000 Y=0.45170000 Z=0.95170000 -8: X=0.95170000 Y=0.54830000 Z=0.45170000 Cl NPT= 781 R0=.000100000 RMT= 2.47 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503