P LATTICE,NONEQUIV.ATOMS 8 215 P-43m MODE OF CALC=RELA unit=bohr 19.090013 19.090013 19.090013 90.000000 90.000000 90.000000 ATOM -1: X=0.60100000 Y=0.60100000 Z=0.60100000 MULT= 4 ISPLIT= 4 -1: X=0.60100000 Y=0.39900000 Z=0.39900000 -1: X=0.39900000 Y=0.39900000 Z=0.60100000 -1: X=0.39900000 Y=0.60100000 Z=0.39900000 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.10100000 Y=0.10100000 Z=0.10100000 MULT= 4 ISPLIT= 4 -2: X=0.10100000 Y=0.89900000 Z=0.89900000 -2: X=0.89900000 Y=0.89900000 Z=0.10100000 -2: X=0.89900000 Y=0.10100000 Z=0.89900000 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.32800000 Y=0.32800000 Z=0.32800000 MULT= 4 ISPLIT= 4 -3: X=0.32800000 Y=0.67200000 Z=0.67200000 -3: X=0.67200000 Y=0.67200000 Z=0.32800000 -3: X=0.67200000 Y=0.32800000 Z=0.67200000 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.83100000 Y=0.83100000 Z=0.83100000 MULT= 4 ISPLIT= 4 -4: X=0.83100000 Y=0.16900000 Z=0.16900000 -4: X=0.16900000 Y=0.16900000 Z=0.83100000 -4: X=0.16900000 Y=0.83100000 Z=0.16900000 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.14400000 Y=0.50000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -5: X=0.50000000 Y=0.85600000 Z=0.50000000 -5: X=0.50000000 Y=0.14400000 Z=0.50000000 -5: X=0.85600000 Y=0.50000000 Z=0.50000000 -5: X=0.50000000 Y=0.50000000 Z=0.85600000 -5: X=0.50000000 Y=0.50000000 Z=0.14400000 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -6: X=0.35600000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -6: X=0.00000000 Y=0.64400000 Z=0.00000000 -6: X=0.00000000 Y=0.35600000 Z=0.00000000 -6: X=0.64400000 Y=0.00000000 Z=0.00000000 -6: X=0.00000000 Y=0.00000000 Z=0.64400000 -6: X=0.00000000 Y=0.00000000 Z=0.35600000 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -7: X=0.31200000 Y=0.31200000 Z=0.03600000 MULT=12 ISPLIT= 8 -7: X=0.31200000 Y=0.68800000 Z=0.96400000 -7: X=0.03600000 Y=0.31200000 Z=0.31200000 -7: X=0.68800000 Y=0.68800000 Z=0.03600000 -7: X=0.31200000 Y=0.96400000 Z=0.68800000 -7: X=0.68800000 Y=0.31200000 Z=0.96400000 -7: X=0.96400000 Y=0.68800000 Z=0.31200000 -7: X=0.68800000 Y=0.03600000 Z=0.68800000 -7: X=0.03600000 Y=0.68800000 Z=0.68800000 -7: X=0.68800000 Y=0.96400000 Z=0.31200000 -7: X=0.96400000 Y=0.31200000 Z=0.68800000 -7: X=0.31200000 Y=0.03600000 Z=0.31200000 Li NPT= 781 R0=.000100000 RMT= 2.18 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.18800000 Y=0.18800000 Z=0.53600000 MULT=12 ISPLIT= 8 -8: X=0.18800000 Y=0.81200000 Z=0.46400000 -8: X=0.53600000 Y=0.18800000 Z=0.18800000 -8: X=0.81200000 Y=0.81200000 Z=0.53600000 -8: X=0.18800000 Y=0.46400000 Z=0.81200000 -8: X=0.81200000 Y=0.18800000 Z=0.46400000 -8: X=0.46400000 Y=0.81200000 Z=0.18800000 -8: X=0.81200000 Y=0.53600000 Z=0.81200000 -8: X=0.53600000 Y=0.81200000 Z=0.81200000 -8: X=0.81200000 Y=0.46400000 Z=0.18800000 -8: X=0.46400000 Y=0.18800000 Z=0.81200000 -8: X=0.18800000 Y=0.53600000 Z=0.18800000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000