P LATTICE,NONEQUIV.ATOMS 7 85 P4/n MODE OF CALC=RELA unit=bohr 23.313551 23.313551 15.522210 90.000000 90.000000 90.000000 ATOM -1: X=0.61010000 Y=0.19450000 Z=0.35390000 MULT= 8 ISPLIT= 8 -1: X=0.38990000 Y=0.80550000 Z=0.64610000 -1: X=0.30550000 Y=0.61010000 Z=0.35390000 -1: X=0.69450000 Y=0.38990000 Z=0.64610000 -1: X=0.88990000 Y=0.30550000 Z=0.35390000 -1: X=0.11010000 Y=0.69450000 Z=0.64610000 -1: X=0.19450000 Y=0.88990000 Z=0.35390000 -1: X=0.80550000 Y=0.11010000 Z=0.64610000 Pb NPT= 781 R0=.000005000 RMT= 2.32 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=0.01760000 Y=0.66730000 Z=0.17670000 MULT= 8 ISPLIT= 8 -2: X=0.98240000 Y=0.33270000 Z=0.82330000 -2: X=0.83270000 Y=0.01760000 Z=0.17670000 -2: X=0.16730000 Y=0.98240000 Z=0.82330000 -2: X=0.48240000 Y=0.83270000 Z=0.17670000 -2: X=0.51760000 Y=0.16730000 Z=0.82330000 -2: X=0.66730000 Y=0.48240000 Z=0.17670000 -2: X=0.33270000 Y=0.51760000 Z=0.82330000 Pb NPT= 781 R0=.000005000 RMT= 2.32 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 -3: X=0.25000000 Y=0.25000000 Z=0.32970000 MULT= 2 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.67030000 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=0.25000000 Y=0.75000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -4: X=0.75000000 Y=0.25000000 Z=0.00000000 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 -5: X=0.03990000 Y=0.13070000 Z=0.11460000 MULT= 8 ISPLIT= 8 -5: X=0.96010000 Y=0.86930000 Z=0.88540000 -5: X=0.36930000 Y=0.03990000 Z=0.11460000 -5: X=0.63070000 Y=0.96010000 Z=0.88540000 -5: X=0.46010000 Y=0.36930000 Z=0.11460000 -5: X=0.53990000 Y=0.63070000 Z=0.88540000 -5: X=0.13070000 Y=0.46010000 Z=0.11460000 -5: X=0.86930000 Y=0.53990000 Z=0.88540000 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=0.06860000 Y=0.12920000 Z=0.59030000 MULT= 8 ISPLIT= 8 -6: X=0.93140000 Y=0.87080000 Z=0.40970000 -6: X=0.37080000 Y=0.06860000 Z=0.59030000 -6: X=0.62920000 Y=0.93140000 Z=0.40970000 -6: X=0.43140000 Y=0.37080000 Z=0.59030000 -6: X=0.56860000 Y=0.62920000 Z=0.40970000 -6: X=0.12920000 Y=0.43140000 Z=0.59030000 -6: X=0.87080000 Y=0.56860000 Z=0.40970000 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=0.14040000 Y=0.70740000 Z=0.36860000 MULT= 8 ISPLIT= 8 -7: X=0.85960000 Y=0.29260000 Z=0.63140000 -7: X=0.79260000 Y=0.14040000 Z=0.36860000 -7: X=0.20740000 Y=0.85960000 Z=0.63140000 -7: X=0.35960000 Y=0.79260000 Z=0.36860000 -7: X=0.64040000 Y=0.20740000 Z=0.63140000 -7: X=0.70740000 Y=0.35960000 Z=0.36860000 -7: X=0.29260000 Y=0.64040000 Z=0.63140000 O NPT= 781 R0=.000100000 RMT= 1.89 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000