P LATTICE,NONEQUIV.ATOMS 9 60 Pbcn MODE OF CALC=RELA unit=bohr 22.633439 16.596709 33.114994 90.000000 90.000000 90.000000 ATOM -1: X=0.23392000 Y=0.32727000 Z=0.37630000 MULT= 8 ISPLIT= 8 -1: X=0.76608000 Y=0.67273000 Z=0.62370000 -1: X=0.73392000 Y=0.82727000 Z=0.12370000 -1: X=0.26608000 Y=0.17273000 Z=0.87630000 -1: X=0.26608000 Y=0.82727000 Z=0.37630000 -1: X=0.73392000 Y=0.17273000 Z=0.62370000 -1: X=0.76608000 Y=0.32727000 Z=0.12370000 -1: X=0.23392000 Y=0.67273000 Z=0.87630000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.04640000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.95360000 Z=0.75000000 -2: X=0.50000000 Y=0.54640000 Z=0.25000000 -2: X=0.50000000 Y=0.45360000 Z=0.75000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12413000 Y=0.06200000 Z=0.37619000 MULT= 8 ISPLIT= 8 -4: X=0.87587000 Y=0.93800000 Z=0.62381000 -4: X=0.62413000 Y=0.56200000 Z=0.12381000 -4: X=0.37587000 Y=0.43800000 Z=0.87619000 -4: X=0.37587000 Y=0.56200000 Z=0.37619000 -4: X=0.62413000 Y=0.43800000 Z=0.62381000 -4: X=0.87587000 Y=0.06200000 Z=0.12381000 -4: X=0.12413000 Y=0.93800000 Z=0.87619000 Sb NPT= 781 R0=.000010000 RMT= 2.44 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.39050000 Y=0.08200000 Z=0.12810000 MULT= 8 ISPLIT= 8 -5: X=0.60950000 Y=0.91800000 Z=0.87190000 -5: X=0.89050000 Y=0.58200000 Z=0.37190000 -5: X=0.10950000 Y=0.41800000 Z=0.62810000 -5: X=0.10950000 Y=0.58200000 Z=0.12810000 -5: X=0.89050000 Y=0.41800000 Z=0.87190000 -5: X=0.60950000 Y=0.08200000 Z=0.37190000 -5: X=0.39050000 Y=0.91800000 Z=0.62810000 Al NPT= 781 R0=.000100000 RMT= 1.94 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.53620000 Y=0.15220000 Z=0.06770000 MULT= 8 ISPLIT= 8 -6: X=0.46380000 Y=0.84780000 Z=0.93230000 -6: X=0.03620000 Y=0.65220000 Z=0.43230000 -6: X=0.96380000 Y=0.34780000 Z=0.56770000 -6: X=0.96380000 Y=0.65220000 Z=0.06770000 -6: X=0.03620000 Y=0.34780000 Z=0.93230000 -6: X=0.46380000 Y=0.15220000 Z=0.43230000 -6: X=0.53620000 Y=0.84780000 Z=0.56770000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25150000 Y=0.08620000 Z=0.05400000 MULT= 8 ISPLIT= 8 -7: X=0.74850000 Y=0.91380000 Z=0.94600000 -7: X=0.75150000 Y=0.58620000 Z=0.44600000 -7: X=0.24850000 Y=0.41380000 Z=0.55400000 -7: X=0.24850000 Y=0.58620000 Z=0.05400000 -7: X=0.75150000 Y=0.41380000 Z=0.94600000 -7: X=0.74850000 Y=0.08620000 Z=0.44600000 -7: X=0.25150000 Y=0.91380000 Z=0.55400000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.35920000 Y=0.23800000 Z=0.21690000 MULT= 8 ISPLIT= 8 -8: X=0.64080000 Y=0.76200000 Z=0.78310000 -8: X=0.85920000 Y=0.73800000 Z=0.28310000 -8: X=0.14080000 Y=0.26200000 Z=0.71690000 -8: X=0.14080000 Y=0.73800000 Z=0.21690000 -8: X=0.85920000 Y=0.26200000 Z=0.78310000 -8: X=0.64080000 Y=0.23800000 Z=0.28310000 -8: X=0.35920000 Y=0.76200000 Z=0.71690000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.08260000 Y=0.36240000 Z=0.16690000 MULT= 8 ISPLIT= 8 -9: X=0.91740000 Y=0.63760000 Z=0.83310000 -9: X=0.58260000 Y=0.86240000 Z=0.33310000 -9: X=0.41740000 Y=0.13760000 Z=0.66690000 -9: X=0.41740000 Y=0.86240000 Z=0.16690000 -9: X=0.58260000 Y=0.13760000 Z=0.83310000 -9: X=0.91740000 Y=0.36240000 Z=0.33310000 -9: X=0.08260000 Y=0.63760000 Z=0.66690000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000