P LATTICE,NONEQUIV.ATOMS 16 55 Pbam MODE OF CALC=RELA unit=bohr 28.927928 43.010167 7.279225 90.000000 90.000000 90.000000 ATOM -1: X=0.40930000 Y=0.21810000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.59070000 Y=0.78190000 Z=0.50000000 -1: X=0.09070000 Y=0.71810000 Z=0.50000000 -1: X=0.90930000 Y=0.28190000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29570000 Y=0.06270000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.70430000 Y=0.93730000 Z=0.50000000 -2: X=0.20430000 Y=0.56270000 Z=0.50000000 -2: X=0.79570000 Y=0.43730000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.05200000 Y=0.42010000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.94800000 Y=0.57990000 Z=0.00000000 -3: X=0.44800000 Y=0.92010000 Z=0.00000000 -3: X=0.55200000 Y=0.07990000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.16900000 Y=0.25890000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.83100000 Y=0.74110000 Z=0.00000000 -5: X=0.33100000 Y=0.75890000 Z=0.00000000 -5: X=0.66900000 Y=0.24110000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.27210000 Y=0.38950000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.72790000 Y=0.61050000 Z=0.50000000 -6: X=0.22790000 Y=0.88950000 Z=0.50000000 -6: X=0.77210000 Y=0.11050000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06720000 Y=0.13540000 Z=0.50000000 MULT= 4 ISPLIT= 8 -7: X=0.93280000 Y=0.86460000 Z=0.50000000 -7: X=0.43280000 Y=0.63540000 Z=0.50000000 -7: X=0.56720000 Y=0.36460000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.39840000 Y=0.12670000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.60160000 Y=0.87330000 Z=0.00000000 -8: X=0.10160000 Y=0.62670000 Z=0.00000000 -8: X=0.89840000 Y=0.37330000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.11 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 -9: X=0.30710000 Y=0.31680000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.69290000 Y=0.68320000 Z=0.00000000 -9: X=0.19290000 Y=0.81680000 Z=0.00000000 -9: X=0.80710000 Y=0.18320000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.11 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 -10: X=0.12890000 Y=0.07010000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.87110000 Y=0.92990000 Z=0.00000000 -10: X=0.37110000 Y=0.57010000 Z=0.00000000 -10: X=0.62890000 Y=0.42990000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.11 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 -11: X=0.22060000 Y=0.19190000 Z=0.50000000 MULT= 4 ISPLIT= 8 -11: X=0.77940000 Y=0.80810000 Z=0.50000000 -11: X=0.27940000 Y=0.69190000 Z=0.50000000 -11: X=0.72060000 Y=0.30810000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.11 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 -12: X=0.10230000 Y=0.33860000 Z=0.50000000 MULT= 4 ISPLIT= 8 -12: X=0.89770000 Y=0.66140000 Z=0.50000000 -12: X=0.39770000 Y=0.83860000 Z=0.50000000 -12: X=0.60230000 Y=0.16140000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.11 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 -13: X=0.02220000 Y=0.20880000 Z=0.00000000 MULT= 4 ISPLIT= 8 -13: X=0.97780000 Y=0.79120000 Z=0.00000000 -13: X=0.47780000 Y=0.70880000 Z=0.00000000 -13: X=0.52220000 Y=0.29120000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.11 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 -14: X=0.21190000 Y=0.46590000 Z=0.00000000 MULT= 4 ISPLIT= 8 -14: X=0.78810000 Y=0.53410000 Z=0.00000000 -14: X=0.28810000 Y=0.96590000 Z=0.00000000 -14: X=0.71190000 Y=0.03410000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.11 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 -15: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -15: X=0.50000000 Y=0.00000000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.11 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 -16: X=0.43220000 Y=0.43300000 Z=0.50000000 MULT= 4 ISPLIT= 8 -16: X=0.56780000 Y=0.56700000 Z=0.50000000 -16: X=0.06780000 Y=0.93300000 Z=0.50000000 -16: X=0.93220000 Y=0.06700000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.11 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000