P LATTICE,NONEQUIV.ATOMS 7 61 Pbca MODE OF CALC=RELA unit=bohr 20.259754 26.698051 22.359240 90.000000 90.000000 90.000000 ATOM -1: X=0.48953000 Y=0.42576000 Z=0.13227000 MULT= 8 ISPLIT= 8 -1: X=0.51047000 Y=0.57424000 Z=0.86773000 -1: X=0.98953000 Y=0.42576000 Z=0.36773000 -1: X=0.01047000 Y=0.57424000 Z=0.63227000 -1: X=0.01047000 Y=0.92576000 Z=0.13227000 -1: X=0.98953000 Y=0.07424000 Z=0.86773000 -1: X=0.51047000 Y=0.92576000 Z=0.36773000 -1: X=0.48953000 Y=0.07424000 Z=0.63227000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.10781000 Y=0.09021000 Z=0.06581000 MULT= 8 ISPLIT= 8 -2: X=0.89219000 Y=0.90979000 Z=0.93419000 -2: X=0.60781000 Y=0.09021000 Z=0.43419000 -2: X=0.39219000 Y=0.90979000 Z=0.56581000 -2: X=0.39219000 Y=0.59021000 Z=0.06581000 -2: X=0.60781000 Y=0.40979000 Z=0.93419000 -2: X=0.89219000 Y=0.59021000 Z=0.43419000 -2: X=0.10781000 Y=0.40979000 Z=0.56581000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.11150000 Y=0.14105000 Z=0.41541000 MULT= 8 ISPLIT= 8 -3: X=0.88850000 Y=0.85895000 Z=0.58459000 -3: X=0.61150000 Y=0.14105000 Z=0.08459000 -3: X=0.38850000 Y=0.85895000 Z=0.91541000 -3: X=0.38850000 Y=0.64105000 Z=0.41541000 -3: X=0.61150000 Y=0.35895000 Z=0.58459000 -3: X=0.88850000 Y=0.64105000 Z=0.08459000 -3: X=0.11150000 Y=0.35895000 Z=0.91541000 Al NPT= 781 R0=.000100000 RMT= 1.97 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11770000 Y=0.37790000 Z=0.09100000 MULT= 8 ISPLIT= 8 -4: X=0.88230000 Y=0.62210000 Z=0.90900000 -4: X=0.61770000 Y=0.37790000 Z=0.40900000 -4: X=0.38230000 Y=0.62210000 Z=0.59100000 -4: X=0.38230000 Y=0.87790000 Z=0.09100000 -4: X=0.61770000 Y=0.12210000 Z=0.90900000 -4: X=0.88230000 Y=0.87790000 Z=0.40900000 -4: X=0.11770000 Y=0.12210000 Z=0.59100000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.42990000 Y=0.16960000 Z=0.14650000 MULT= 8 ISPLIT= 8 -5: X=0.57010000 Y=0.83040000 Z=0.85350000 -5: X=0.92990000 Y=0.16960000 Z=0.35350000 -5: X=0.07010000 Y=0.83040000 Z=0.64650000 -5: X=0.07010000 Y=0.66960000 Z=0.14650000 -5: X=0.92990000 Y=0.33040000 Z=0.85350000 -5: X=0.57010000 Y=0.66960000 Z=0.35350000 -5: X=0.42990000 Y=0.33040000 Z=0.64650000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.18720000 Y=0.02146000 Z=0.32850000 MULT= 8 ISPLIT= 8 -6: X=0.81280000 Y=0.97854000 Z=0.67150000 -6: X=0.68720000 Y=0.02146000 Z=0.17150000 -6: X=0.31280000 Y=0.97854000 Z=0.82850000 -6: X=0.31280000 Y=0.52146000 Z=0.32850000 -6: X=0.68720000 Y=0.47854000 Z=0.67150000 -6: X=0.81280000 Y=0.52146000 Z=0.17150000 -6: X=0.18720000 Y=0.47854000 Z=0.82850000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.22450000 Y=0.26095000 Z=0.37440000 MULT= 8 ISPLIT= 8 -7: X=0.77550000 Y=0.73905000 Z=0.62560000 -7: X=0.72450000 Y=0.26095000 Z=0.12560000 -7: X=0.27550000 Y=0.73905000 Z=0.87440000 -7: X=0.27550000 Y=0.76095000 Z=0.37440000 -7: X=0.72450000 Y=0.23905000 Z=0.62560000 -7: X=0.77550000 Y=0.76095000 Z=0.12560000 -7: X=0.22450000 Y=0.23905000 Z=0.87440000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000