P LATTICE,NONEQUIV.ATOMS 12 55 Pbam MODE OF CALC=RELA unit=bohr 22.380027 40.426911 7.674178 90.000000 90.000000 90.000000 ATOM -1: X=0.15900000 Y=0.15590000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.84100000 Y=0.84410000 Z=0.00000000 -1: X=0.34100000 Y=0.65590000 Z=0.00000000 -1: X=0.65900000 Y=0.34410000 Z=0.00000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01930000 Y=0.33700000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.98070000 Y=0.66300000 Z=0.00000000 -2: X=0.48070000 Y=0.83700000 Z=0.00000000 -2: X=0.51930000 Y=0.16300000 Z=0.00000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=15 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33140000 Y=0.00840000 Z=0.50000000 MULT= 4 ISPLIT=15 -4: X=0.66860000 Y=0.99160000 Z=0.50000000 -4: X=0.16860000 Y=0.50840000 Z=0.50000000 -4: X=0.83140000 Y=0.49160000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.35010000 Y=0.32880000 Z=0.50000000 MULT= 4 ISPLIT=15 -5: X=0.64990000 Y=0.67120000 Z=0.50000000 -5: X=0.14990000 Y=0.82880000 Z=0.50000000 -5: X=0.85010000 Y=0.17120000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.34440000 Y=0.12880000 Z=0.50000000 MULT= 4 ISPLIT=15 -6: X=0.65560000 Y=0.87120000 Z=0.50000000 -6: X=0.15560000 Y=0.62880000 Z=0.50000000 -6: X=0.84440000 Y=0.37120000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07070000 Y=0.24230000 Z=0.50000000 MULT= 4 ISPLIT=15 -7: X=0.92930000 Y=0.75770000 Z=0.50000000 -7: X=0.42930000 Y=0.74230000 Z=0.50000000 -7: X=0.57070000 Y=0.25770000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.32140000 Y=0.26530000 Z=0.00000000 MULT= 4 ISPLIT=15 -8: X=0.67860000 Y=0.73470000 Z=0.00000000 -8: X=0.17860000 Y=0.76530000 Z=0.00000000 -8: X=0.82140000 Y=0.23470000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.19790000 Y=0.01710000 Z=0.00000000 MULT= 4 ISPLIT=15 -9: X=0.80210000 Y=0.98290000 Z=0.00000000 -9: X=0.30210000 Y=0.51710000 Z=0.00000000 -9: X=0.69790000 Y=0.48290000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00110000 Y=0.09240000 Z=0.50000000 MULT= 4 ISPLIT=15 -10: X=0.99890000 Y=0.90760000 Z=0.50000000 -10: X=0.49890000 Y=0.59240000 Z=0.50000000 -10: X=0.50110000 Y=0.40760000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.16700000 Y=0.39140000 Z=0.50000000 MULT= 4 ISPLIT=15 -11: X=0.83300000 Y=0.60860000 Z=0.50000000 -11: X=0.33300000 Y=0.89140000 Z=0.50000000 -11: X=0.66700000 Y=0.10860000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT=15 -12: X=0.50000000 Y=0.00000000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000