P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 15.690396 40.655568 15.973855 90.000000 90.000000 90.000000 ATOM -1: X=0.17930000 Y=0.16876000 Z=0.01810000 MULT= 8 ISPLIT= 8 -1: X=0.82070000 Y=0.83124000 Z=0.98190000 -1: X=0.67930000 Y=0.16876000 Z=0.48190000 -1: X=0.32070000 Y=0.83124000 Z=0.51810000 -1: X=0.32070000 Y=0.66876000 Z=0.51810000 -1: X=0.67930000 Y=0.33124000 Z=0.48190000 -1: X=0.82070000 Y=0.66876000 Z=0.98190000 -1: X=0.17930000 Y=0.33124000 Z=0.01810000 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=0.28060000 Y=0.50756000 Z=0.45080000 MULT= 8 ISPLIT= 8 -2: X=0.71940000 Y=0.49244000 Z=0.54920000 -2: X=0.78060000 Y=0.50756000 Z=0.04920000 -2: X=0.21940000 Y=0.49244000 Z=0.95080000 -2: X=0.21940000 Y=0.00756000 Z=0.95080000 -2: X=0.78060000 Y=0.99244000 Z=0.04920000 -2: X=0.71940000 Y=0.00756000 Z=0.54920000 -2: X=0.28060000 Y=0.99244000 Z=0.45080000 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=0.17620000 Y=0.16750000 Z=0.50940000 MULT= 8 ISPLIT= 8 -3: X=0.82380000 Y=0.83250000 Z=0.49060000 -3: X=0.67620000 Y=0.16750000 Z=0.99060000 -3: X=0.32380000 Y=0.83250000 Z=0.00940000 -3: X=0.32380000 Y=0.66750000 Z=0.00940000 -3: X=0.67620000 Y=0.33250000 Z=0.99060000 -3: X=0.82380000 Y=0.66750000 Z=0.49060000 -3: X=0.17620000 Y=0.33250000 Z=0.50940000 Ge NPT= 781 R0=.000050000 RMT= 2.36 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00650000 Y=0.25000000 Z=0.67050000 MULT= 4 ISPLIT= 8 -4: X=0.99350000 Y=0.75000000 Z=0.32950000 -4: X=0.50650000 Y=0.25000000 Z=0.82950000 -4: X=0.49350000 Y=0.75000000 Z=0.17050000 Te NPT= 781 R0=.000010000 RMT= 2.48 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 -5: X=0.33690000 Y=0.25000000 Z=0.34020000 MULT= 4 ISPLIT= 8 -5: X=0.66310000 Y=0.75000000 Z=0.65980000 -5: X=0.83690000 Y=0.25000000 Z=0.15980000 -5: X=0.16310000 Y=0.75000000 Z=0.84020000 Te NPT= 781 R0=.000010000 RMT= 2.48 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 -6: X=0.01360000 Y=0.09135000 Z=0.33220000 MULT= 8 ISPLIT= 8 -6: X=0.98640000 Y=0.90865000 Z=0.66780000 -6: X=0.51360000 Y=0.09135000 Z=0.16780000 -6: X=0.48640000 Y=0.90865000 Z=0.83220000 -6: X=0.48640000 Y=0.59135000 Z=0.83220000 -6: X=0.51360000 Y=0.40865000 Z=0.16780000 -6: X=0.98640000 Y=0.59135000 Z=0.66780000 -6: X=0.01360000 Y=0.40865000 Z=0.33220000 Te NPT= 781 R0=.000010000 RMT= 2.48 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 -7: X=0.12480000 Y=0.60792000 Z=0.18830000 MULT= 8 ISPLIT= 8 -7: X=0.87520000 Y=0.39208000 Z=0.81170000 -7: X=0.62480000 Y=0.60792000 Z=0.31170000 -7: X=0.37520000 Y=0.39208000 Z=0.68830000 -7: X=0.37520000 Y=0.10792000 Z=0.68830000 -7: X=0.62480000 Y=0.89208000 Z=0.31170000 -7: X=0.87520000 Y=0.10792000 Z=0.81170000 -7: X=0.12480000 Y=0.89208000 Z=0.18830000 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000