P LATTICE,NONEQUIV.ATOMS 12 55 Pbam MODE OF CALC=RELA unit=bohr 21.264710 31.204292 6.301481 90.000000 90.000000 90.000000 ATOM -1: X=0.13505000 Y=0.04585000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.86495000 Y=0.95415000 Z=0.50000000 -1: X=0.36495000 Y=0.54585000 Z=0.50000000 -1: X=0.63505000 Y=0.45415000 Z=0.50000000 Tl NPT= 781 R0=.000005000 RMT= 2.17 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41367000 Y=0.14933000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.58633000 Y=0.85067000 Z=0.50000000 -2: X=0.08633000 Y=0.64933000 Z=0.50000000 -2: X=0.91367000 Y=0.35067000 Z=0.50000000 Tl NPT= 781 R0=.000005000 RMT= 2.17 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17000000 Y=0.22546000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.83000000 Y=0.77454000 Z=0.00000000 -3: X=0.33000000 Y=0.72546000 Z=0.00000000 -3: X=0.67000000 Y=0.27454000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.16 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 -4: X=0.13456000 Y=0.45865000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.86544000 Y=0.54135000 Z=0.00000000 -4: X=0.36544000 Y=0.95865000 Z=0.00000000 -4: X=0.63456000 Y=0.04135000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.16 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 -5: X=0.39674000 Y=0.35491000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.60326000 Y=0.64509000 Z=0.00000000 -5: X=0.10326000 Y=0.85491000 Z=0.00000000 -5: X=0.89674000 Y=0.14509000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.16 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 -6: X=0.05291000 Y=0.16055000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.94709000 Y=0.83945000 Z=0.50000000 -6: X=0.44709000 Y=0.66055000 Z=0.50000000 -6: X=0.55291000 Y=0.33945000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.78 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 -7: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.78 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 -8: X=0.28000000 Y=0.43249000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.72000000 Y=0.56751000 Z=0.50000000 -8: X=0.22000000 Y=0.93249000 Z=0.50000000 -8: X=0.78000000 Y=0.06751000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.78 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 -9: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.50000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.78 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 -10: X=0.28217000 Y=0.09446000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.71783000 Y=0.90554000 Z=0.00000000 -10: X=0.21783000 Y=0.59446000 Z=0.00000000 -10: X=0.78217000 Y=0.40554000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.78 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 -11: X=0.04163000 Y=0.33348000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.95837000 Y=0.66652000 Z=0.00000000 -11: X=0.45837000 Y=0.83348000 Z=0.00000000 -11: X=0.54163000 Y=0.16652000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.78 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=0.30823000 Y=0.26019000 Z=0.50000000 MULT= 4 ISPLIT= 8 -12: X=0.69177000 Y=0.73981000 Z=0.50000000 -12: X=0.19177000 Y=0.76019000 Z=0.50000000 -12: X=0.80823000 Y=0.23981000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000