P LATTICE,NONEQUIV.ATOMS 5 198 P213 MODE OF CALC=RELA unit=bohr 18.173496 18.173496 18.173496 90.000000 90.000000 90.000000 ATOM -1: X=0.28730000 Y=0.28730000 Z=0.28730000 MULT= 4 ISPLIT= 4 -1: X=0.21270000 Y=0.71270000 Z=0.78730000 -1: X=0.78730000 Y=0.21270000 Z=0.71270000 -1: X=0.71270000 Y=0.78730000 Z=0.21270000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.01220000 Y=0.24700000 Z=0.36870000 MULT=12 ISPLIT= 8 -2: X=0.48780000 Y=0.75300000 Z=0.86870000 -2: X=0.51220000 Y=0.25300000 Z=0.63130000 -2: X=0.36870000 Y=0.01220000 Z=0.24700000 -2: X=0.98780000 Y=0.74700000 Z=0.13130000 -2: X=0.13130000 Y=0.98780000 Z=0.74700000 -2: X=0.86870000 Y=0.48780000 Z=0.75300000 -2: X=0.63130000 Y=0.51220000 Z=0.25300000 -2: X=0.24700000 Y=0.36870000 Z=0.01220000 -2: X=0.25300000 Y=0.63130000 Z=0.51220000 -2: X=0.74700000 Y=0.13130000 Z=0.98780000 -2: X=0.75300000 Y=0.86870000 Z=0.48780000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06580000 Y=0.06580000 Z=0.06580000 MULT= 4 ISPLIT= 4 -3: X=0.43420000 Y=0.93420000 Z=0.56580000 -3: X=0.56580000 Y=0.43420000 Z=0.93420000 -3: X=0.93420000 Y=0.56580000 Z=0.43420000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.57770000 Y=0.57770000 Z=0.57770000 MULT= 4 ISPLIT= 4 -4: X=0.92230000 Y=0.42230000 Z=0.07770000 -4: X=0.07770000 Y=0.92230000 Z=0.42230000 -4: X=0.42230000 Y=0.07770000 Z=0.92230000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.83660000 Y=0.83660000 Z=0.83660000 MULT= 4 ISPLIT= 4 -5: X=0.66340000 Y=0.16340000 Z=0.33660000 -5: X=0.33660000 Y=0.66340000 Z=0.16340000 -5: X=0.16340000 Y=0.33660000 Z=0.66340000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503