P LATTICE,NONEQUIV.ATOMS 6 213 P4132 MODE OF CALC=RELA unit=bohr 20.128418 20.128418 20.128418 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 4 ISPLIT= 4 -1: X=0.87500000 Y=0.12500000 Z=0.62500000 -1: X=0.12500000 Y=0.62500000 Z=0.87500000 -1: X=0.62500000 Y=0.87500000 Z=0.12500000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.77134000 Y=0.77134000 Z=0.77134000 MULT= 8 ISPLIT= 4 -2: X=0.47866000 Y=0.52134000 Z=0.02134000 -2: X=0.27134000 Y=0.72866000 Z=0.22866000 -2: X=0.72866000 Y=0.22866000 Z=0.27134000 -2: X=0.52134000 Y=0.02134000 Z=0.47866000 -2: X=0.02134000 Y=0.47866000 Z=0.52134000 -2: X=0.22866000 Y=0.27134000 Z=0.72866000 -2: X=0.97866000 Y=0.97866000 Z=0.97866000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.06753000 Y=0.20064000 Z=0.29230000 MULT=24 ISPLIT= 8 -3: X=0.04936000 Y=0.81753000 Z=0.54230000 -3: X=0.56753000 Y=0.29936000 Z=0.70770000 -3: X=0.29230000 Y=0.06753000 Z=0.20064000 -3: X=0.43247000 Y=0.79936000 Z=0.79230000 -3: X=0.95064000 Y=0.31753000 Z=0.95770000 -3: X=0.18247000 Y=0.04230000 Z=0.45064000 -3: X=0.45064000 Y=0.18247000 Z=0.04230000 -3: X=0.93247000 Y=0.70064000 Z=0.20770000 -3: X=0.20770000 Y=0.93247000 Z=0.70064000 -3: X=0.54936000 Y=0.68247000 Z=0.45770000 -3: X=0.31753000 Y=0.95770000 Z=0.95064000 -3: X=0.79230000 Y=0.43247000 Z=0.79936000 -3: X=0.81753000 Y=0.54230000 Z=0.04936000 -3: X=0.70770000 Y=0.56753000 Z=0.29936000 -3: X=0.68247000 Y=0.45770000 Z=0.54936000 -3: X=0.54230000 Y=0.04936000 Z=0.81753000 -3: X=0.20064000 Y=0.29230000 Z=0.06753000 -3: X=0.95770000 Y=0.95064000 Z=0.31753000 -3: X=0.29936000 Y=0.70770000 Z=0.56753000 -3: X=0.04230000 Y=0.45064000 Z=0.18247000 -3: X=0.79936000 Y=0.79230000 Z=0.43247000 -3: X=0.45770000 Y=0.54936000 Z=0.68247000 -3: X=0.70064000 Y=0.20770000 Z=0.93247000 P NPT= 781 R0=.000100000 RMT= 1.46 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00670000 Y=0.33900000 Z=0.27570000 MULT=24 ISPLIT= 8 -4: X=0.91100000 Y=0.75670000 Z=0.52570000 -4: X=0.50670000 Y=0.16100000 Z=0.72430000 -4: X=0.27570000 Y=0.00670000 Z=0.33900000 -4: X=0.49330000 Y=0.66100000 Z=0.77570000 -4: X=0.08900000 Y=0.25670000 Z=0.97430000 -4: X=0.24330000 Y=0.02570000 Z=0.58900000 -4: X=0.58900000 Y=0.24330000 Z=0.02570000 -4: X=0.99330000 Y=0.83900000 Z=0.22430000 -4: X=0.22430000 Y=0.99330000 Z=0.83900000 -4: X=0.41100000 Y=0.74330000 Z=0.47430000 -4: X=0.25670000 Y=0.97430000 Z=0.08900000 -4: X=0.77570000 Y=0.49330000 Z=0.66100000 -4: X=0.75670000 Y=0.52570000 Z=0.91100000 -4: X=0.72430000 Y=0.50670000 Z=0.16100000 -4: X=0.74330000 Y=0.47430000 Z=0.41100000 -4: X=0.52570000 Y=0.91100000 Z=0.75670000 -4: X=0.33900000 Y=0.27570000 Z=0.00670000 -4: X=0.97430000 Y=0.08900000 Z=0.25670000 -4: X=0.16100000 Y=0.72430000 Z=0.50670000 -4: X=0.02570000 Y=0.58900000 Z=0.24330000 -4: X=0.66100000 Y=0.77570000 Z=0.49330000 -4: X=0.47430000 Y=0.41100000 Z=0.74330000 -4: X=0.83900000 Y=0.22430000 Z=0.99330000 N NPT= 781 R0=.000100000 RMT= 1.54 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12500000 Y=0.18100000 Z=0.43100000 MULT=12 ISPLIT= 8 -5: X=0.06900000 Y=0.87500000 Z=0.68100000 -5: X=0.62500000 Y=0.31900000 Z=0.56900000 -5: X=0.43100000 Y=0.12500000 Z=0.18100000 -5: X=0.37500000 Y=0.81900000 Z=0.93100000 -5: X=0.93100000 Y=0.37500000 Z=0.81900000 -5: X=0.87500000 Y=0.68100000 Z=0.06900000 -5: X=0.56900000 Y=0.62500000 Z=0.31900000 -5: X=0.68100000 Y=0.06900000 Z=0.87500000 -5: X=0.18100000 Y=0.43100000 Z=0.12500000 -5: X=0.81900000 Y=0.93100000 Z=0.37500000 -5: X=0.31900000 Y=0.56900000 Z=0.62500000 N NPT= 781 R0=.000100000 RMT= 1.54 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -6: X=0.19380000 Y=0.19380000 Z=0.19380000 MULT= 8 ISPLIT= 4 -6: X=0.05620000 Y=0.94380000 Z=0.44380000 -6: X=0.69380000 Y=0.30620000 Z=0.80620000 -6: X=0.30620000 Y=0.80620000 Z=0.69380000 -6: X=0.94380000 Y=0.44380000 Z=0.05620000 -6: X=0.44380000 Y=0.05620000 Z=0.94380000 -6: X=0.80620000 Y=0.69380000 Z=0.30620000 -6: X=0.55620000 Y=0.55620000 Z=0.55620000 N NPT= 781 R0=.000100000 RMT= 1.54 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503