P LATTICE,NONEQUIV.ATOMS 5 76 P41 MODE OF CALC=RELA unit=bohr 10.023107 10.023107 22.487741 90.000000 90.000000 90.000000 ATOM -1: X=0.24490000 Y=0.24910000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.75090000 Y=0.24490000 Z=0.25000000 -1: X=0.75510000 Y=0.75090000 Z=0.50000000 -1: X=0.24910000 Y=0.75510000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.35 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 -2: X=0.25060000 Y=0.25270000 Z=0.48920000 MULT= 4 ISPLIT= 8 -2: X=0.74730000 Y=0.25060000 Z=0.73920000 -2: X=0.74940000 Y=0.74730000 Z=0.98920000 -2: X=0.25270000 Y=0.74940000 Z=0.23920000 Te NPT= 781 R0=.000010000 RMT= 1.86 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12700000 Y=0.47900000 Z=0.59400000 MULT= 4 ISPLIT= 8 -3: X=0.52100000 Y=0.12700000 Z=0.84400000 -3: X=0.87300000 Y=0.52100000 Z=0.09400000 -3: X=0.47900000 Y=0.87300000 Z=0.34400000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -4: X=0.12400000 Y=0.06200000 Z=0.20300000 MULT= 4 ISPLIT= 8 -4: X=0.93800000 Y=0.12400000 Z=0.45300000 -4: X=0.87600000 Y=0.93800000 Z=0.70300000 -4: X=0.06200000 Y=0.87600000 Z=0.95300000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -5: X=0.01700000 Y=0.60400000 Z=0.33900000 MULT= 4 ISPLIT= 8 -5: X=0.39600000 Y=0.01700000 Z=0.58900000 -5: X=0.98300000 Y=0.39600000 Z=0.83900000 -5: X=0.60400000 Y=0.98300000 Z=0.08900000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000