P LATTICE,NONEQUIV.ATOMS 4 56 Pccn MODE OF CALC=RELA unit=bohr 8.857713 15.268231 15.756537 90.000000 90.000000 90.000000 ATOM -1: X=0.15219000 Y=0.06327000 Z=0.15824000 MULT= 8 ISPLIT= 8 -1: X=0.84781000 Y=0.93673000 Z=0.84176000 -1: X=0.65219000 Y=0.56327000 Z=0.84176000 -1: X=0.34781000 Y=0.43673000 Z=0.15824000 -1: X=0.34781000 Y=0.06327000 Z=0.65824000 -1: X=0.65219000 Y=0.93673000 Z=0.34176000 -1: X=0.84781000 Y=0.56327000 Z=0.34176000 -1: X=0.15219000 Y=0.43673000 Z=0.65824000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.07226000 Y=0.55070000 Z=0.19459000 MULT= 8 ISPLIT= 8 -2: X=0.92774000 Y=0.44930000 Z=0.80541000 -2: X=0.57226000 Y=0.05070000 Z=0.80541000 -2: X=0.42774000 Y=0.94930000 Z=0.19459000 -2: X=0.42774000 Y=0.55070000 Z=0.69459000 -2: X=0.57226000 Y=0.44930000 Z=0.30541000 -2: X=0.92774000 Y=0.05070000 Z=0.30541000 -2: X=0.07226000 Y=0.94930000 Z=0.69459000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.25000000 Y=0.25000000 Z=0.13747000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.86253000 -4: X=0.25000000 Y=0.25000000 Z=0.63747000 -4: X=0.75000000 Y=0.75000000 Z=0.36253000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000