P LATTICE,NONEQUIV.ATOMS 12 55 Pbam MODE OF CALC=RELA unit=bohr 23.886138 41.800742 8.787227 90.000000 90.000000 90.000000 ATOM -1: X=0.19050000 Y=0.00670000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.80950000 Y=0.99330000 Z=0.50000000 -1: X=0.30950000 Y=0.50670000 Z=0.50000000 -1: X=0.69050000 Y=0.49330000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04560000 Y=0.14580000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.95440000 Y=0.85420000 Z=0.00000000 -2: X=0.45440000 Y=0.64580000 Z=0.00000000 -2: X=0.54560000 Y=0.35420000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.19210000 Y=0.33030000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.80790000 Y=0.66970000 Z=0.00000000 -3: X=0.30790000 Y=0.83030000 Z=0.00000000 -3: X=0.69210000 Y=0.16970000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.38420000 Y=0.19290000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.61580000 Y=0.80710000 Z=0.50000000 -4: X=0.11580000 Y=0.69290000 Z=0.50000000 -4: X=0.88420000 Y=0.30710000 Z=0.50000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.00000000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.22720000 Y=0.45240000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.77280000 Y=0.54760000 Z=0.00000000 -6: X=0.27280000 Y=0.95240000 Z=0.00000000 -6: X=0.72720000 Y=0.04760000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.38960000 Y=0.26110000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.61040000 Y=0.73890000 Z=0.00000000 -7: X=0.11040000 Y=0.76110000 Z=0.00000000 -7: X=0.88960000 Y=0.23890000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.36890000 Y=0.36190000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.63110000 Y=0.63810000 Z=0.50000000 -8: X=0.13110000 Y=0.86190000 Z=0.50000000 -8: X=0.86890000 Y=0.13810000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.06830000 Y=0.41030000 Z=0.50000000 MULT= 4 ISPLIT= 8 -9: X=0.93170000 Y=0.58970000 Z=0.50000000 -9: X=0.43170000 Y=0.91030000 Z=0.50000000 -9: X=0.56830000 Y=0.08970000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.29400000 Y=0.10110000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.70600000 Y=0.89890000 Z=0.00000000 -10: X=0.20600000 Y=0.60110000 Z=0.00000000 -10: X=0.79400000 Y=0.39890000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.12710000 Y=0.23530000 Z=0.50000000 MULT= 4 ISPLIT= 8 -11: X=0.87290000 Y=0.76470000 Z=0.50000000 -11: X=0.37290000 Y=0.73530000 Z=0.50000000 -11: X=0.62710000 Y=0.26470000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.50000000 Y=0.50000000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000