P LATTICE,NONEQUIV.ATOMS 5 201 Pn-3 MODE OF CALC=RELA unit=bohr 25.157168 25.157168 25.157168 90.000000 90.000000 90.000000 ATOM -1: X=0.03018000 Y=0.13434000 Z=0.52434000 MULT=24 ISPLIT= 8 -1: X=0.96982000 Y=0.86566000 Z=0.47566000 -1: X=0.46982000 Y=0.36566000 Z=0.52434000 -1: X=0.53018000 Y=0.63434000 Z=0.47566000 -1: X=0.03018000 Y=0.36566000 Z=0.97566000 -1: X=0.96982000 Y=0.63434000 Z=0.02434000 -1: X=0.52434000 Y=0.03018000 Z=0.13434000 -1: X=0.47566000 Y=0.96982000 Z=0.86566000 -1: X=0.46982000 Y=0.13434000 Z=0.97566000 -1: X=0.53018000 Y=0.86566000 Z=0.02434000 -1: X=0.97566000 Y=0.46982000 Z=0.13434000 -1: X=0.02434000 Y=0.53018000 Z=0.86566000 -1: X=0.52434000 Y=0.46982000 Z=0.36566000 -1: X=0.47566000 Y=0.53018000 Z=0.63434000 -1: X=0.97566000 Y=0.03018000 Z=0.36566000 -1: X=0.02434000 Y=0.96982000 Z=0.63434000 -1: X=0.13434000 Y=0.52434000 Z=0.03018000 -1: X=0.86566000 Y=0.47566000 Z=0.96982000 -1: X=0.36566000 Y=0.97566000 Z=0.03018000 -1: X=0.63434000 Y=0.02434000 Z=0.96982000 -1: X=0.13434000 Y=0.97566000 Z=0.46982000 -1: X=0.86566000 Y=0.02434000 Z=0.53018000 -1: X=0.36566000 Y=0.52434000 Z=0.46982000 -1: X=0.63434000 Y=0.47566000 Z=0.53018000 W NPT= 781 R0=.000005000 RMT= 2.47 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=0.07800000 Y=0.62850000 Z=0.18700000 MULT=24 ISPLIT= 8 -2: X=0.92200000 Y=0.37150000 Z=0.81300000 -2: X=0.42200000 Y=0.87150000 Z=0.18700000 -2: X=0.57800000 Y=0.12850000 Z=0.81300000 -2: X=0.07800000 Y=0.87150000 Z=0.31300000 -2: X=0.92200000 Y=0.12850000 Z=0.68700000 -2: X=0.18700000 Y=0.07800000 Z=0.62850000 -2: X=0.81300000 Y=0.92200000 Z=0.37150000 -2: X=0.42200000 Y=0.62850000 Z=0.31300000 -2: X=0.57800000 Y=0.37150000 Z=0.68700000 -2: X=0.31300000 Y=0.42200000 Z=0.62850000 -2: X=0.68700000 Y=0.57800000 Z=0.37150000 -2: X=0.18700000 Y=0.42200000 Z=0.87150000 -2: X=0.81300000 Y=0.57800000 Z=0.12850000 -2: X=0.31300000 Y=0.07800000 Z=0.87150000 -2: X=0.68700000 Y=0.92200000 Z=0.12850000 -2: X=0.62850000 Y=0.18700000 Z=0.07800000 -2: X=0.37150000 Y=0.81300000 Z=0.92200000 -2: X=0.87150000 Y=0.31300000 Z=0.07800000 -2: X=0.12850000 Y=0.68700000 Z=0.92200000 -2: X=0.62850000 Y=0.31300000 Z=0.42200000 -2: X=0.37150000 Y=0.68700000 Z=0.57800000 -2: X=0.87150000 Y=0.18700000 Z=0.42200000 -2: X=0.12850000 Y=0.81300000 Z=0.57800000 Br NPT= 781 R0=.000050000 RMT= 2.38 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08030000 Y=0.31980000 Z=0.56500000 MULT=24 ISPLIT= 8 -3: X=0.91970000 Y=0.68020000 Z=0.43500000 -3: X=0.41970000 Y=0.18020000 Z=0.56500000 -3: X=0.58030000 Y=0.81980000 Z=0.43500000 -3: X=0.08030000 Y=0.18020000 Z=0.93500000 -3: X=0.91970000 Y=0.81980000 Z=0.06500000 -3: X=0.56500000 Y=0.08030000 Z=0.31980000 -3: X=0.43500000 Y=0.91970000 Z=0.68020000 -3: X=0.41970000 Y=0.31980000 Z=0.93500000 -3: X=0.58030000 Y=0.68020000 Z=0.06500000 -3: X=0.93500000 Y=0.41970000 Z=0.31980000 -3: X=0.06500000 Y=0.58030000 Z=0.68020000 -3: X=0.56500000 Y=0.41970000 Z=0.18020000 -3: X=0.43500000 Y=0.58030000 Z=0.81980000 -3: X=0.93500000 Y=0.08030000 Z=0.18020000 -3: X=0.06500000 Y=0.91970000 Z=0.81980000 -3: X=0.31980000 Y=0.56500000 Z=0.08030000 -3: X=0.68020000 Y=0.43500000 Z=0.91970000 -3: X=0.18020000 Y=0.93500000 Z=0.08030000 -3: X=0.81980000 Y=0.06500000 Z=0.91970000 -3: X=0.31980000 Y=0.93500000 Z=0.41970000 -3: X=0.68020000 Y=0.06500000 Z=0.58030000 -3: X=0.18020000 Y=0.56500000 Z=0.41970000 -3: X=0.81980000 Y=0.43500000 Z=0.58030000 Br NPT= 781 R0=.000050000 RMT= 2.38 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.36020000 Y=0.36020000 Z=0.36020000 MULT= 8 ISPLIT= 4 -4: X=0.63980000 Y=0.63980000 Z=0.63980000 -4: X=0.13980000 Y=0.13980000 Z=0.36020000 -4: X=0.86020000 Y=0.86020000 Z=0.63980000 -4: X=0.36020000 Y=0.13980000 Z=0.13980000 -4: X=0.63980000 Y=0.86020000 Z=0.86020000 -4: X=0.13980000 Y=0.36020000 Z=0.13980000 -4: X=0.86020000 Y=0.63980000 Z=0.86020000 Br NPT= 781 R0=.000050000 RMT= 2.38 Z: 35.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -5: X=0.50000000 Y=0.50000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.50000000 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503