P LATTICE,NONEQUIV.ATOMS 5 55 Pbam MODE OF CALC=RELA unit=bohr 15.371032 15.394276 9.312570 90.000000 90.000000 90.000000 ATOM -1: X=0.36840000 Y=0.28910000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.63160000 Y=0.71090000 Z=0.00000000 -1: X=0.13160000 Y=0.78910000 Z=0.00000000 -1: X=0.86840000 Y=0.21090000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 1.51 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21160000 Y=0.13930000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.78840000 Y=0.86070000 Z=0.50000000 -2: X=0.28840000 Y=0.63930000 Z=0.50000000 -2: X=0.71160000 Y=0.36070000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 1.51 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34500000 Y=0.09500000 Z=0.22500000 MULT= 8 ISPLIT= 8 -3: X=0.65500000 Y=0.90500000 Z=0.77500000 -3: X=0.34500000 Y=0.09500000 Z=0.77500000 -3: X=0.65500000 Y=0.90500000 Z=0.22500000 -3: X=0.15500000 Y=0.59500000 Z=0.22500000 -3: X=0.84500000 Y=0.40500000 Z=0.77500000 -3: X=0.15500000 Y=0.59500000 Z=0.77500000 -3: X=0.84500000 Y=0.40500000 Z=0.22500000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.05900000 Y=0.12600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.94100000 Y=0.87400000 Z=0.00000000 -4: X=0.44100000 Y=0.62600000 Z=0.00000000 -4: X=0.55900000 Y=0.37400000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.29500000 Y=0.45200000 Z=0.50000000 MULT= 4 ISPLIT= 8 -5: X=0.70500000 Y=0.54800000 Z=0.50000000 -5: X=0.20500000 Y=0.95200000 Z=0.50000000 -5: X=0.79500000 Y=0.04800000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000