P LATTICE,NONEQUIV.ATOMS 7 198 P213 MODE OF CALC=RELA unit=bohr 24.112905 24.112905 24.112905 90.000000 90.000000 90.000000 ATOM -1: X=0.07000000 Y=0.07000000 Z=0.07000000 MULT= 4 ISPLIT= 4 -1: X=0.43000000 Y=0.93000000 Z=0.57000000 -1: X=0.57000000 Y=0.43000000 Z=0.93000000 -1: X=0.93000000 Y=0.57000000 Z=0.43000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.07500000 Y=0.24500000 Z=0.19400000 MULT=12 ISPLIT= 8 -2: X=0.42500000 Y=0.75500000 Z=0.69400000 -2: X=0.57500000 Y=0.25500000 Z=0.80600000 -2: X=0.19400000 Y=0.07500000 Z=0.24500000 -2: X=0.92500000 Y=0.74500000 Z=0.30600000 -2: X=0.30600000 Y=0.92500000 Z=0.74500000 -2: X=0.69400000 Y=0.42500000 Z=0.75500000 -2: X=0.80600000 Y=0.57500000 Z=0.25500000 -2: X=0.24500000 Y=0.19400000 Z=0.07500000 -2: X=0.25500000 Y=0.80600000 Z=0.57500000 -2: X=0.74500000 Y=0.30600000 Z=0.92500000 -2: X=0.75500000 Y=0.69400000 Z=0.42500000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.31500000 Z=0.58000000 MULT=12 ISPLIT= 8 -3: X=0.25000000 Y=0.68500000 Z=0.08000000 -3: X=0.75000000 Y=0.18500000 Z=0.42000000 -3: X=0.58000000 Y=0.25000000 Z=0.31500000 -3: X=0.75000000 Y=0.81500000 Z=0.92000000 -3: X=0.92000000 Y=0.75000000 Z=0.81500000 -3: X=0.08000000 Y=0.25000000 Z=0.68500000 -3: X=0.42000000 Y=0.75000000 Z=0.18500000 -3: X=0.31500000 Y=0.58000000 Z=0.25000000 -3: X=0.18500000 Y=0.42000000 Z=0.75000000 -3: X=0.81500000 Y=0.92000000 Z=0.75000000 -3: X=0.68500000 Y=0.08000000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.68500000 Y=0.68500000 Z=0.68500000 MULT= 4 ISPLIT= 4 -4: X=0.81500000 Y=0.31500000 Z=0.18500000 -4: X=0.18500000 Y=0.81500000 Z=0.31500000 -4: X=0.31500000 Y=0.18500000 Z=0.81500000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.31500000 Y=0.31500000 Z=0.31500000 MULT= 4 ISPLIT= 4 -5: X=0.18500000 Y=0.68500000 Z=0.81500000 -5: X=0.81500000 Y=0.18500000 Z=0.68500000 -5: X=0.68500000 Y=0.81500000 Z=0.18500000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.00400000 Y=0.30600000 Z=0.44100000 MULT=12 ISPLIT= 8 -6: X=0.49600000 Y=0.69400000 Z=0.94100000 -6: X=0.50400000 Y=0.19400000 Z=0.55900000 -6: X=0.44100000 Y=0.00400000 Z=0.30600000 -6: X=0.99600000 Y=0.80600000 Z=0.05900000 -6: X=0.05900000 Y=0.99600000 Z=0.80600000 -6: X=0.94100000 Y=0.49600000 Z=0.69400000 -6: X=0.55900000 Y=0.50400000 Z=0.19400000 -6: X=0.30600000 Y=0.44100000 Z=0.00400000 -6: X=0.19400000 Y=0.55900000 Z=0.50400000 -6: X=0.80600000 Y=0.05900000 Z=0.99600000 -6: X=0.69400000 Y=0.94100000 Z=0.49600000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06100000 Y=0.52000000 Z=0.20000000 MULT=12 ISPLIT= 8 -7: X=0.43900000 Y=0.48000000 Z=0.70000000 -7: X=0.56100000 Y=0.98000000 Z=0.80000000 -7: X=0.20000000 Y=0.06100000 Z=0.52000000 -7: X=0.93900000 Y=0.02000000 Z=0.30000000 -7: X=0.30000000 Y=0.93900000 Z=0.02000000 -7: X=0.70000000 Y=0.43900000 Z=0.48000000 -7: X=0.80000000 Y=0.56100000 Z=0.98000000 -7: X=0.52000000 Y=0.20000000 Z=0.06100000 -7: X=0.98000000 Y=0.80000000 Z=0.56100000 -7: X=0.02000000 Y=0.30000000 Z=0.93900000 -7: X=0.48000000 Y=0.70000000 Z=0.43900000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000