P LATTICE,NONEQUIV.ATOMS 5 57 Pbcm MODE OF CALC=RELA unit=bohr 10.701519 32.183926 15.584571 90.000000 90.000000 90.000000 ATOM -1: X=0.53600000 Y=0.13400000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.46400000 Y=0.86600000 Z=0.75000000 -1: X=0.46400000 Y=0.63400000 Z=0.25000000 -1: X=0.53600000 Y=0.36600000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.80 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 -2: X=0.24090000 Y=0.62740000 Z=0.03840000 MULT= 8 ISPLIT= 8 -2: X=0.75910000 Y=0.37260000 Z=0.96160000 -2: X=0.24090000 Y=0.62740000 Z=0.46160000 -2: X=0.75910000 Y=0.37260000 Z=0.53840000 -2: X=0.75910000 Y=0.12740000 Z=0.03840000 -2: X=0.24090000 Y=0.87260000 Z=0.96160000 -2: X=0.75910000 Y=0.12740000 Z=0.46160000 -2: X=0.24090000 Y=0.87260000 Z=0.53840000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29070000 Y=0.03900000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.70930000 Y=0.96100000 Z=0.75000000 -3: X=0.70930000 Y=0.53900000 Z=0.25000000 -3: X=0.29070000 Y=0.46100000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34360000 Y=0.24400000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.65640000 Y=0.75600000 Z=0.75000000 -4: X=0.65640000 Y=0.74400000 Z=0.25000000 -4: X=0.34360000 Y=0.25600000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10300000 Y=0.40500000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.89700000 Y=0.59500000 Z=0.75000000 -5: X=0.89700000 Y=0.90500000 Z=0.25000000 -5: X=0.10300000 Y=0.09500000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.20 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000