P LATTICE,NONEQUIV.ATOMS 5 60 Pbcn MODE OF CALC=RELA unit=bohr 31.565985 10.540892 11.495204 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.24120000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75880000 Z=0.75000000 -1: X=0.50000000 Y=0.74120000 Z=0.25000000 -1: X=0.50000000 Y=0.25880000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.48 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33847000 Y=0.25600000 Z=0.29690000 MULT= 8 ISPLIT= 8 -2: X=0.66153000 Y=0.74400000 Z=0.70310000 -2: X=0.83847000 Y=0.75600000 Z=0.20310000 -2: X=0.16153000 Y=0.24400000 Z=0.79690000 -2: X=0.16153000 Y=0.75600000 Z=0.29690000 -2: X=0.83847000 Y=0.24400000 Z=0.70310000 -2: X=0.66153000 Y=0.25600000 Z=0.20310000 -2: X=0.33847000 Y=0.74400000 Z=0.79690000 I NPT= 781 R0=.000010000 RMT= 1.83 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.56820000 Y=0.39800000 Z=0.10100000 MULT= 8 ISPLIT= 8 -3: X=0.43180000 Y=0.60200000 Z=0.89900000 -3: X=0.06820000 Y=0.89800000 Z=0.39900000 -3: X=0.93180000 Y=0.10200000 Z=0.60100000 -3: X=0.93180000 Y=0.89800000 Z=0.10100000 -3: X=0.06820000 Y=0.10200000 Z=0.89900000 -3: X=0.43180000 Y=0.39800000 Z=0.39900000 -3: X=0.56820000 Y=0.60200000 Z=0.60100000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.20870000 Y=0.00300000 Z=0.15100000 MULT= 8 ISPLIT= 8 -4: X=0.79130000 Y=0.99700000 Z=0.84900000 -4: X=0.70870000 Y=0.50300000 Z=0.34900000 -4: X=0.29130000 Y=0.49700000 Z=0.65100000 -4: X=0.29130000 Y=0.50300000 Z=0.15100000 -4: X=0.70870000 Y=0.49700000 Z=0.84900000 -4: X=0.79130000 Y=0.00300000 Z=0.34900000 -4: X=0.20870000 Y=0.99700000 Z=0.65100000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.38700000 Y=0.09300000 Z=0.07600000 MULT= 8 ISPLIT= 8 -5: X=0.61300000 Y=0.90700000 Z=0.92400000 -5: X=0.88700000 Y=0.59300000 Z=0.42400000 -5: X=0.11300000 Y=0.40700000 Z=0.57600000 -5: X=0.11300000 Y=0.59300000 Z=0.07600000 -5: X=0.88700000 Y=0.40700000 Z=0.92400000 -5: X=0.61300000 Y=0.09300000 Z=0.42400000 -5: X=0.38700000 Y=0.90700000 Z=0.57600000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000