P LATTICE,NONEQUIV.ATOMS 8 215 P-43m MODE OF CALC=RELA unit=bohr 18.600574 18.600574 18.600574 90.000000 90.000000 90.000000 ATOM -1: X=0.33500000 Y=0.33500000 Z=0.33500000 MULT= 4 ISPLIT= 4 -1: X=0.33500000 Y=0.66500000 Z=0.66500000 -1: X=0.66500000 Y=0.66500000 Z=0.33500000 -1: X=0.66500000 Y=0.33500000 Z=0.66500000 Au NPT= 781 R0=.000005000 RMT= 2.48 Z: 79.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.82400000 Y=0.82400000 Z=0.82400000 MULT= 4 ISPLIT= 4 -2: X=0.82400000 Y=0.17600000 Z=0.17600000 -2: X=0.17600000 Y=0.17600000 Z=0.82400000 -2: X=0.17600000 Y=0.82400000 Z=0.17600000 Au NPT= 781 R0=.000005000 RMT= 2.48 Z: 79.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.10100000 Y=0.10100000 Z=0.10100000 MULT= 4 ISPLIT= 4 -3: X=0.10100000 Y=0.89900000 Z=0.89900000 -3: X=0.89900000 Y=0.89900000 Z=0.10100000 -3: X=0.89900000 Y=0.10100000 Z=0.89900000 Au NPT= 781 R0=.000005000 RMT= 2.48 Z: 79.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.13400000 Y=0.50000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -4: X=0.50000000 Y=0.86600000 Z=0.50000000 -4: X=0.50000000 Y=0.13400000 Z=0.50000000 -4: X=0.86600000 Y=0.50000000 Z=0.50000000 -4: X=0.50000000 Y=0.50000000 Z=0.86600000 -4: X=0.50000000 Y=0.50000000 Z=0.13400000 Au NPT= 781 R0=.000005000 RMT= 2.48 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -5: X=0.36100000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -5: X=0.00000000 Y=0.63900000 Z=0.00000000 -5: X=0.00000000 Y=0.36100000 Z=0.00000000 -5: X=0.63900000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.00000000 Z=0.63900000 -5: X=0.00000000 Y=0.00000000 Z=0.36100000 Au NPT= 781 R0=.000005000 RMT= 2.48 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -6: X=0.18600000 Y=0.18600000 Z=0.53800000 MULT=12 ISPLIT= 8 -6: X=0.18600000 Y=0.81400000 Z=0.46200000 -6: X=0.53800000 Y=0.18600000 Z=0.18600000 -6: X=0.81400000 Y=0.81400000 Z=0.53800000 -6: X=0.18600000 Y=0.46200000 Z=0.81400000 -6: X=0.81400000 Y=0.18600000 Z=0.46200000 -6: X=0.46200000 Y=0.81400000 Z=0.18600000 -6: X=0.81400000 Y=0.53800000 Z=0.81400000 -6: X=0.53800000 Y=0.81400000 Z=0.81400000 -6: X=0.81400000 Y=0.46200000 Z=0.18600000 -6: X=0.46200000 Y=0.18600000 Z=0.81400000 -6: X=0.18600000 Y=0.53800000 Z=0.18600000 Au NPT= 781 R0=.000005000 RMT= 2.48 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.61300000 Y=0.61300000 Z=0.61300000 MULT= 4 ISPLIT= 4 -7: X=0.61300000 Y=0.38700000 Z=0.38700000 -7: X=0.38700000 Y=0.38700000 Z=0.61300000 -7: X=0.38700000 Y=0.61300000 Z=0.38700000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -8: X=0.30700000 Y=0.30700000 Z=0.04600000 MULT=12 ISPLIT= 8 -8: X=0.30700000 Y=0.69300000 Z=0.95400000 -8: X=0.04600000 Y=0.30700000 Z=0.30700000 -8: X=0.69300000 Y=0.69300000 Z=0.04600000 -8: X=0.30700000 Y=0.95400000 Z=0.69300000 -8: X=0.69300000 Y=0.30700000 Z=0.95400000 -8: X=0.95400000 Y=0.69300000 Z=0.30700000 -8: X=0.69300000 Y=0.04600000 Z=0.69300000 -8: X=0.04600000 Y=0.69300000 Z=0.69300000 -8: X=0.69300000 Y=0.95400000 Z=0.30700000 -8: X=0.95400000 Y=0.30700000 Z=0.69300000 -8: X=0.30700000 Y=0.04600000 Z=0.30700000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000