P LATTICE,NONEQUIV.ATOMS 5 198 P213 MODE OF CALC=RELA unit=bohr 17.401732 17.401732 17.401732 90.000000 90.000000 90.000000 ATOM -1: X=0.25660000 Y=0.25660000 Z=0.25660000 MULT= 4 ISPLIT= 4 -1: X=0.24340000 Y=0.74340000 Z=0.75660000 -1: X=0.75660000 Y=0.24340000 Z=0.74340000 -1: X=0.74340000 Y=0.75660000 Z=0.24340000 Bi NPT= 781 R0=.000005000 RMT= 2.10 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.77350000 Y=0.77350000 Z=0.77350000 MULT= 4 ISPLIT= 4 -2: X=0.72650000 Y=0.22650000 Z=0.27350000 -2: X=0.27350000 Y=0.72650000 Z=0.22650000 -2: X=0.22650000 Y=0.27350000 Z=0.72650000 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=0.53090000 Y=0.53090000 Z=0.53090000 MULT= 4 ISPLIT= 4 -3: X=0.96910000 Y=0.46910000 Z=0.03090000 -3: X=0.03090000 Y=0.96910000 Z=0.46910000 -3: X=0.46910000 Y=0.03090000 Z=0.96910000 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 -4: X=0.02840000 Y=0.02840000 Z=0.02840000 MULT= 4 ISPLIT= 4 -4: X=0.47160000 Y=0.97160000 Z=0.52840000 -4: X=0.52840000 Y=0.47160000 Z=0.97160000 -4: X=0.97160000 Y=0.52840000 Z=0.47160000 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 -5: X=0.03890000 Y=0.26110000 Z=0.29490000 MULT=12 ISPLIT= 8 -5: X=0.46110000 Y=0.73890000 Z=0.79490000 -5: X=0.53890000 Y=0.23890000 Z=0.70510000 -5: X=0.29490000 Y=0.03890000 Z=0.26110000 -5: X=0.96110000 Y=0.76110000 Z=0.20510000 -5: X=0.20510000 Y=0.96110000 Z=0.76110000 -5: X=0.79490000 Y=0.46110000 Z=0.73890000 -5: X=0.70510000 Y=0.53890000 Z=0.23890000 -5: X=0.26110000 Y=0.29490000 Z=0.03890000 -5: X=0.23890000 Y=0.70510000 Z=0.53890000 -5: X=0.76110000 Y=0.20510000 Z=0.96110000 -5: X=0.73890000 Y=0.79490000 Z=0.46110000 O NPT= 781 R0=.000100000 RMT= 1.72 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000