P LATTICE,NONEQUIV.ATOMS 16 4 P21 MODE OF CALC=RELA unit=bohr 22.451836 22.226959 13.878149 90.000000 90.000000111.520000 ATOM -1: X=0.23920000 Y=0.23350000 Z=0.62500000 MULT= 2 ISPLIT= 8 -1: X=0.76080000 Y=0.76650000 Z=0.12500000 Pb NPT= 781 R0=.000005000 RMT= 2.16 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=0.75820000 Y=0.25340000 Z=0.37910000 MULT= 2 ISPLIT= 8 -2: X=0.24180000 Y=0.74660000 Z=0.87910000 Pb NPT= 781 R0=.000005000 RMT= 2.16 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=0.14970000 Y=0.32880000 Z=0.13160000 MULT= 2 ISPLIT= 8 -3: X=0.85030000 Y=0.67120000 Z=0.63160000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16280000 Y=0.82860000 Z=0.40260000 MULT= 2 ISPLIT= 8 -4: X=0.83720000 Y=0.17140000 Z=0.90260000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.57810000 Y=0.45700000 Z=0.32720000 MULT= 2 ISPLIT= 8 -5: X=0.42190000 Y=0.54300000 Z=0.82720000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.42350000 Y=0.04020000 Z=0.68810000 MULT= 2 ISPLIT= 8 -6: X=0.57650000 Y=0.95980000 Z=0.18810000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.92970000 Y=0.04170000 Z=0.42740000 MULT= 2 ISPLIT= 8 -7: X=0.07030000 Y=0.95830000 Z=0.92740000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.05980000 Y=0.45570000 Z=0.59820000 MULT= 2 ISPLIT= 8 -8: X=0.94020000 Y=0.54430000 Z=0.09820000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.37610000 Y=0.64170000 Z=0.34960000 MULT= 2 ISPLIT= 8 -9: X=0.62390000 Y=0.35830000 Z=0.84960000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.36550000 Y=0.14470000 Z=0.18650000 MULT= 2 ISPLIT= 8 -10: X=0.63450000 Y=0.85530000 Z=0.68650000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.36530000 Y=0.26610000 Z=0.84100000 MULT= 2 ISPLIT= 8 -11: X=0.63470000 Y=0.73390000 Z=0.34100000 O NPT= 781 R0=.000100000 RMT= 1.77 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 -12: X=0.07500000 Y=0.22480000 Z=0.74460000 MULT= 2 ISPLIT= 8 -12: X=0.92500000 Y=0.77520000 Z=0.24460000 O NPT= 781 R0=.000100000 RMT= 1.77 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 -13: X=0.29330000 Y=0.39790000 Z=0.47860000 MULT= 2 ISPLIT= 8 -13: X=0.70670000 Y=0.60210000 Z=0.97860000 O NPT= 781 R0=.000100000 RMT= 1.77 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 -14: X=0.63550000 Y=0.23550000 Z=0.16710000 MULT= 2 ISPLIT= 8 -14: X=0.36450000 Y=0.76450000 Z=0.66710000 O NPT= 781 R0=.000100000 RMT= 1.77 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 -15: X=0.68290000 Y=0.10260000 Z=0.56140000 MULT= 2 ISPLIT= 8 -15: X=0.31710000 Y=0.89740000 Z=0.06140000 O NPT= 781 R0=.000100000 RMT= 1.77 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 -16: X=0.20690000 Y=0.58080000 Z=0.02450000 MULT= 2 ISPLIT= 8 -16: X=0.79310000 Y=0.41920000 Z=0.52450000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000