P LATTICE,NONEQUIV.ATOMS 9 76 P41 MODE OF CALC=RELA unit=bohr 16.824232 16.824232 29.264299 90.000000 90.000000 90.000000 ATOM -1: X=0.01100000 Y=0.19300000 Z=0.30100000 MULT= 4 ISPLIT= 8 -1: X=0.80700000 Y=0.01100000 Z=0.55100000 -1: X=0.98900000 Y=0.80700000 Z=0.80100000 -1: X=0.19300000 Y=0.98900000 Z=0.05100000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 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=0.68300000 Y=0.12700000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.87300000 Y=0.68300000 Z=0.37500000 -2: X=0.31700000 Y=0.87300000 Z=0.62500000 -2: X=0.12700000 Y=0.31700000 Z=0.87500000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 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=0.18100000 Y=0.37700000 Z=0.56600000 MULT= 4 ISPLIT= 8 -3: X=0.62300000 Y=0.18100000 Z=0.81600000 -3: X=0.81900000 Y=0.62300000 Z=0.06600000 -3: X=0.37700000 Y=0.81900000 Z=0.31600000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 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 -4: X=0.30600000 Y=0.49400000 Z=0.14800000 MULT= 4 ISPLIT= 8 -4: X=0.50600000 Y=0.30600000 Z=0.39800000 -4: X=0.69400000 Y=0.50600000 Z=0.64800000 -4: X=0.49400000 Y=0.69400000 Z=0.89800000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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 -5: X=0.33700000 Y=0.16100000 Z=0.21900000 MULT= 4 ISPLIT= 8 -5: X=0.83900000 Y=0.33700000 Z=0.46900000 -5: X=0.66300000 Y=0.83900000 Z=0.71900000 -5: X=0.16100000 Y=0.66300000 Z=0.96900000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00600000 Y=0.31200000 Z=0.10700000 MULT= 4 ISPLIT= 8 -6: X=0.68800000 Y=0.00600000 Z=0.35700000 -6: X=0.99400000 Y=0.68800000 Z=0.60700000 -6: X=0.31200000 Y=0.99400000 Z=0.85700000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.15200000 Y=0.02800000 Z=0.45700000 MULT= 4 ISPLIT= 8 -7: X=0.97200000 Y=0.15200000 Z=0.70700000 -7: X=0.84800000 Y=0.97200000 Z=0.95700000 -7: X=0.02800000 Y=0.84800000 Z=0.20700000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.48700000 Y=0.34900000 Z=0.00100000 MULT= 4 ISPLIT= 8 -8: X=0.65100000 Y=0.48700000 Z=0.25100000 -8: X=0.51300000 Y=0.65100000 Z=0.50100000 -8: X=0.34900000 Y=0.51300000 Z=0.75100000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.18700000 Y=0.49300000 Z=0.36300000 MULT= 4 ISPLIT= 8 -9: X=0.50700000 Y=0.18700000 Z=0.61300000 -9: X=0.81300000 Y=0.50700000 Z=0.86300000 -9: X=0.49300000 Y=0.81300000 Z=0.11300000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000