P LATTICE,NONEQUIV.ATOMS 16 33 Pna21 MODE OF CALC=RELA unit=bohr 32.943596 16.523009 22.618510 90.000000 90.000000 90.000000 ATOM -1: X=0.12459000 Y=0.41702000 Z=0.66832000 MULT= 4 ISPLIT= 8 -1: X=0.87541000 Y=0.58298000 Z=0.16832000 -1: X=0.37541000 Y=0.91702000 Z=0.16832000 -1: X=0.62459000 Y=0.08298000 Z=0.66832000 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=0.37799000 Y=0.41811000 Z=0.13427000 MULT= 4 ISPLIT= 8 -2: X=0.62201000 Y=0.58189000 Z=0.63427000 -2: X=0.12201000 Y=0.91811000 Z=0.63427000 -2: X=0.87799000 Y=0.08189000 Z=0.13427000 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 -3: X=0.25758000 Y=0.20061000 Z=0.40398000 MULT= 4 ISPLIT= 8 -3: X=0.74242000 Y=0.79939000 Z=0.90398000 -3: X=0.24242000 Y=0.70061000 Z=0.90398000 -3: X=0.75758000 Y=0.29939000 Z=0.40398000 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=0.00772000 Y=0.25636000 Z=0.39838000 MULT= 4 ISPLIT= 8 -4: X=0.99228000 Y=0.74364000 Z=0.89838000 -4: X=0.49228000 Y=0.75636000 Z=0.89838000 -4: X=0.50772000 Y=0.24364000 Z=0.39838000 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 -5: X=0.38243000 Y=0.18313000 Z=0.27670000 MULT= 4 ISPLIT= 8 -5: X=0.61757000 Y=0.81687000 Z=0.77670000 -5: X=0.11757000 Y=0.68313000 Z=0.77670000 -5: X=0.88243000 Y=0.31687000 Z=0.27670000 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 -6: X=0.12968000 Y=0.18371000 Z=0.52525000 MULT= 4 ISPLIT= 8 -6: X=0.87032000 Y=0.81629000 Z=0.02525000 -6: X=0.37032000 Y=0.68371000 Z=0.02525000 -6: X=0.62968000 Y=0.31629000 Z=0.52525000 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 -7: X=0.12291000 Y=0.16890000 Z=0.01042000 MULT= 4 ISPLIT= 8 -7: X=0.87709000 Y=0.83110000 Z=0.51042000 -7: X=0.37709000 Y=0.66890000 Z=0.51042000 -7: X=0.62291000 Y=0.33110000 Z=0.01042000 Ga NPT= 781 R0=.000050000 RMT= 2.11 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.13447000 Y=0.66290000 Z=0.29010000 MULT= 4 ISPLIT= 8 -8: X=0.86553000 Y=0.33710000 Z=0.79010000 -8: X=0.36553000 Y=0.16290000 Z=0.79010000 -8: X=0.63447000 Y=0.83710000 Z=0.29010000 Ga NPT= 781 R0=.000050000 RMT= 2.11 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.43700000 Y=0.57820000 Z=0.36470000 MULT= 4 ISPLIT= 8 -9: X=0.56300000 Y=0.42180000 Z=0.86470000 -9: X=0.06300000 Y=0.07820000 Z=0.86470000 -9: X=0.93700000 Y=0.92180000 Z=0.36470000 Cl NPT= 781 R0=.000100000 RMT= 1.91 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 -10: X=0.07090000 Y=0.61810000 Z=0.44270000 MULT= 4 ISPLIT= 8 -10: X=0.92910000 Y=0.38190000 Z=0.94270000 -10: X=0.42910000 Y=0.11810000 Z=0.94270000 -10: X=0.57090000 Y=0.88190000 Z=0.44270000 Cl NPT= 781 R0=.000100000 RMT= 1.91 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 -11: X=0.05650000 Y=0.11920000 Z=0.16030000 MULT= 4 ISPLIT= 8 -11: X=0.94350000 Y=0.88080000 Z=0.66030000 -11: X=0.44350000 Y=0.61920000 Z=0.66030000 -11: X=0.55650000 Y=0.38080000 Z=0.16030000 Cl NPT= 781 R0=.000100000 RMT= 1.91 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 -12: X=0.05340000 Y=0.69560000 Z=0.15470000 MULT= 4 ISPLIT= 8 -12: X=0.94660000 Y=0.30440000 Z=0.65470000 -12: X=0.44660000 Y=0.19560000 Z=0.65470000 -12: X=0.55340000 Y=0.80440000 Z=0.15470000 Cl NPT= 781 R0=.000100000 RMT= 1.91 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 -13: X=0.23320000 Y=0.05550000 Z=0.02930000 MULT= 4 ISPLIT= 8 -13: X=0.76680000 Y=0.94450000 Z=0.52930000 -13: X=0.26680000 Y=0.55550000 Z=0.52930000 -13: X=0.73320000 Y=0.44450000 Z=0.02930000 Cl NPT= 781 R0=.000100000 RMT= 1.91 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 -14: X=0.20610000 Y=0.46740000 Z=0.25030000 MULT= 4 ISPLIT= 8 -14: X=0.79390000 Y=0.53260000 Z=0.75030000 -14: X=0.29390000 Y=0.96740000 Z=0.75030000 -14: X=0.70610000 Y=0.03260000 Z=0.25030000 Cl NPT= 781 R0=.000100000 RMT= 1.91 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 -15: X=0.13460000 Y=0.41070000 Z=0.98590000 MULT= 4 ISPLIT= 8 -15: X=0.86540000 Y=0.58930000 Z=0.48590000 -15: X=0.36540000 Y=0.91070000 Z=0.48590000 -15: X=0.63460000 Y=0.08930000 Z=0.98590000 Cl NPT= 781 R0=.000100000 RMT= 1.91 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 -16: X=0.29460000 Y=0.36260000 Z=0.80750000 MULT= 4 ISPLIT= 8 -16: X=0.70540000 Y=0.63740000 Z=0.30750000 -16: X=0.20540000 Y=0.86260000 Z=0.30750000 -16: X=0.79460000 Y=0.13740000 Z=0.80750000 Cl NPT= 781 R0=.000100000 RMT= 1.91 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000