P LATTICE,NONEQUIV.ATOMS 6 55 Pbam MODE OF CALC=RELA unit=bohr 16.372209 16.912293 12.399627 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.24950000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75050000 -1: X=0.50000000 Y=0.50000000 Z=0.24950000 -1: X=0.50000000 Y=0.50000000 Z=0.75050000 Pb NPT= 781 R0=.000005000 RMT= 2.21 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=0.15770000 Y=0.35180000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.84230000 Y=0.64820000 Z=0.00000000 -2: X=0.34230000 Y=0.85180000 Z=0.00000000 -2: X=0.65770000 Y=0.14820000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.21 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=0.36090000 Y=0.16650000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.63910000 Y=0.83350000 Z=0.50000000 -3: X=0.13910000 Y=0.66650000 Z=0.50000000 -3: X=0.86090000 Y=0.33350000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.21 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 -4: X=0.32770000 Y=0.32820000 Z=0.25050000 MULT= 8 ISPLIT= 8 -4: X=0.67230000 Y=0.67180000 Z=0.74950000 -4: X=0.32770000 Y=0.32820000 Z=0.74950000 -4: X=0.67230000 Y=0.67180000 Z=0.25050000 -4: X=0.17230000 Y=0.82820000 Z=0.25050000 -4: X=0.82770000 Y=0.17180000 Z=0.74950000 -4: X=0.17230000 Y=0.82820000 Z=0.74950000 -4: X=0.82770000 Y=0.17180000 Z=0.25050000 O NPT= 781 R0=.000100000 RMT= 1.81 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=0.13710000 Y=0.08980000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.86290000 Y=0.91020000 Z=0.00000000 -5: X=0.36290000 Y=0.58980000 Z=0.00000000 -5: X=0.63710000 Y=0.41020000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.81 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 -6: X=0.09690000 Y=0.13320000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.90310000 Y=0.86680000 Z=0.50000000 -6: X=0.40310000 Y=0.63320000 Z=0.50000000 -6: X=0.59690000 Y=0.36680000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.81 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000