P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 31.790863 11.757876 9.061237 90.000000 90.000000 90.000000 ATOM -1: X=0.43660000 Y=0.25000000 Z=0.17660000 MULT= 4 ISPLIT= 8 -1: X=0.56340000 Y=0.75000000 Z=0.82340000 -1: X=0.93660000 Y=0.25000000 Z=0.32340000 -1: X=0.06340000 Y=0.75000000 Z=0.67660000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.16500000 Y=0.25000000 Z=0.04750000 MULT= 4 ISPLIT= 8 -2: X=0.83500000 Y=0.75000000 Z=0.95250000 -2: X=0.66500000 Y=0.25000000 Z=0.45250000 -2: X=0.33500000 Y=0.75000000 Z=0.54750000 Te NPT= 781 R0=.000010000 RMT= 1.87 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.07620000 Y=0.25000000 Z=0.80300000 MULT= 4 ISPLIT= 8 -3: X=0.92380000 Y=0.75000000 Z=0.19700000 -3: X=0.57620000 Y=0.25000000 Z=0.69700000 -3: X=0.42380000 Y=0.75000000 Z=0.30300000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.09650000 Y=0.02500000 Z=0.21400000 MULT= 8 ISPLIT= 8 -4: X=0.90350000 Y=0.97500000 Z=0.78600000 -4: X=0.59650000 Y=0.02500000 Z=0.28600000 -4: X=0.40350000 Y=0.97500000 Z=0.71400000 -4: X=0.40350000 Y=0.52500000 Z=0.71400000 -4: X=0.59650000 Y=0.47500000 Z=0.28600000 -4: X=0.90350000 Y=0.52500000 Z=0.78600000 -4: X=0.09650000 Y=0.47500000 Z=0.21400000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.30220000 Y=0.53300000 Z=0.28100000 MULT= 8 ISPLIT= 8 -5: X=0.69780000 Y=0.46700000 Z=0.71900000 -5: X=0.80220000 Y=0.53300000 Z=0.21900000 -5: X=0.19780000 Y=0.46700000 Z=0.78100000 -5: X=0.19780000 Y=0.03300000 Z=0.78100000 -5: X=0.80220000 Y=0.96700000 Z=0.21900000 -5: X=0.69780000 Y=0.03300000 Z=0.71900000 -5: X=0.30220000 Y=0.96700000 Z=0.28100000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000