P LATTICE,NONEQUIV.ATOMS 9 55 Pbam MODE OF CALC=RELA unit=bohr 16.963505 28.664689 10.053721 90.000000 90.000000 90.000000 ATOM -1: X=0.16515000 Y=0.32934000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.83485000 Y=0.67066000 Z=0.00000000 -1: X=0.33485000 Y=0.82934000 Z=0.00000000 -1: X=0.66515000 Y=0.17066000 Z=0.00000000 Xe NPT= 781 R0=.000010000 RMT= 1.71 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24296000 Y=0.07974000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.75704000 Y=0.92026000 Z=0.50000000 -2: X=0.25704000 Y=0.57974000 Z=0.50000000 -2: X=0.74296000 Y=0.42026000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 1.61 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 1.76 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34140000 Y=0.41540000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.65860000 Y=0.58460000 Z=0.00000000 -4: X=0.15860000 Y=0.91540000 Z=0.00000000 -4: X=0.84140000 Y=0.08460000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00200000 Y=0.24820000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.99800000 Y=0.75180000 Z=0.00000000 -5: X=0.49800000 Y=0.74820000 Z=0.00000000 -5: X=0.50200000 Y=0.25180000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10340000 Y=0.06930000 Z=0.27320000 MULT= 8 ISPLIT= 8 -6: X=0.89660000 Y=0.93070000 Z=0.72680000 -6: X=0.10340000 Y=0.06930000 Z=0.72680000 -6: X=0.89660000 Y=0.93070000 Z=0.27320000 -6: X=0.39660000 Y=0.56930000 Z=0.27320000 -6: X=0.60340000 Y=0.43070000 Z=0.72680000 -6: X=0.39660000 Y=0.56930000 Z=0.72680000 -6: X=0.60340000 Y=0.43070000 Z=0.27320000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.24290000 Y=0.46740000 Z=0.50000000 MULT= 4 ISPLIT= 8 -7: X=0.75710000 Y=0.53260000 Z=0.50000000 -7: X=0.25710000 Y=0.96740000 Z=0.50000000 -7: X=0.74290000 Y=0.03260000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.36950000 Y=0.08830000 Z=0.26930000 MULT= 8 ISPLIT= 8 -8: X=0.63050000 Y=0.91170000 Z=0.73070000 -8: X=0.36950000 Y=0.08830000 Z=0.73070000 -8: X=0.63050000 Y=0.91170000 Z=0.26930000 -8: X=0.13050000 Y=0.58830000 Z=0.26930000 -8: X=0.86950000 Y=0.41170000 Z=0.73070000 -8: X=0.13050000 Y=0.58830000 Z=0.73070000 -8: X=0.86950000 Y=0.41170000 Z=0.26930000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.21050000 Y=0.18810000 Z=0.50000000 MULT= 4 ISPLIT= 8 -9: X=0.78950000 Y=0.81190000 Z=0.50000000 -9: X=0.28950000 Y=0.68810000 Z=0.50000000 -9: X=0.71050000 Y=0.31190000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000