P LATTICE,NONEQUIV.ATOMS 5 60 Pbcn MODE OF CALC=RELA unit=bohr 16.703289 16.544552 13.715821 90.000000 90.000000 90.000000 ATOM -1: X=0.02080000 Y=0.20900000 Z=0.06050000 MULT= 8 ISPLIT= 8 -1: X=0.97920000 Y=0.79100000 Z=0.93950000 -1: X=0.52080000 Y=0.70900000 Z=0.43950000 -1: X=0.47920000 Y=0.29100000 Z=0.56050000 -1: X=0.47920000 Y=0.70900000 Z=0.06050000 -1: X=0.52080000 Y=0.29100000 Z=0.93950000 -1: X=0.97920000 Y=0.20900000 Z=0.43950000 -1: X=0.02080000 Y=0.79100000 Z=0.56050000 S NPT= 781 R0=.000100000 RMT= 1.42 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14350000 Y=0.42170000 Z=0.28610000 MULT= 8 ISPLIT= 8 -2: X=0.85650000 Y=0.57830000 Z=0.71390000 -2: X=0.64350000 Y=0.92170000 Z=0.21390000 -2: X=0.35650000 Y=0.07830000 Z=0.78610000 -2: X=0.35650000 Y=0.92170000 Z=0.28610000 -2: X=0.64350000 Y=0.07830000 Z=0.71390000 -2: X=0.85650000 Y=0.42170000 Z=0.21390000 -2: X=0.14350000 Y=0.57830000 Z=0.78610000 S NPT= 781 R0=.000100000 RMT= 1.42 Z: 16.00000 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=0.51000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.49000000 Z=0.75000000 -3: X=0.50000000 Y=0.01000000 Z=0.25000000 -3: X=0.50000000 Y=0.99000000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.42 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.09300000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.90700000 Z=0.75000000 -4: X=0.50000000 Y=0.59300000 Z=0.25000000 -4: X=0.50000000 Y=0.40700000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.42 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.17800000 Y=0.30700000 Z=0.10300000 MULT= 8 ISPLIT= 8 -5: X=0.82200000 Y=0.69300000 Z=0.89700000 -5: X=0.67800000 Y=0.80700000 Z=0.39700000 -5: X=0.32200000 Y=0.19300000 Z=0.60300000 -5: X=0.32200000 Y=0.80700000 Z=0.10300000 -5: X=0.67800000 Y=0.19300000 Z=0.89700000 -5: X=0.82200000 Y=0.30700000 Z=0.39700000 -5: X=0.17800000 Y=0.69300000 Z=0.60300000 N NPT= 781 R0=.000100000 RMT= 1.42 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000