P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 19.021983 8.341251 30.914030 90.000000 90.000000 90.000000 ATOM -1: X=0.42660000 Y=0.25000000 Z=0.67240000 MULT= 4 ISPLIT= 8 -1: X=0.57340000 Y=0.75000000 Z=0.32760000 -1: X=0.92660000 Y=0.25000000 Z=0.82760000 -1: X=0.07340000 Y=0.75000000 Z=0.17240000 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=0.16360000 Y=0.25000000 Z=0.44010000 MULT= 4 ISPLIT= 8 -2: X=0.83640000 Y=0.75000000 Z=0.55990000 -2: X=0.66360000 Y=0.25000000 Z=0.05990000 -2: X=0.33640000 Y=0.75000000 Z=0.94010000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.16390000 Y=0.25000000 Z=0.00810000 MULT= 4 ISPLIT= 8 -3: X=0.83610000 Y=0.75000000 Z=0.99190000 -3: X=0.66390000 Y=0.25000000 Z=0.49190000 -3: X=0.33610000 Y=0.75000000 Z=0.50810000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.29640000 Y=0.25000000 Z=0.28740000 MULT= 4 ISPLIT= 8 -4: X=0.70360000 Y=0.75000000 Z=0.71260000 -4: X=0.79640000 Y=0.25000000 Z=0.21260000 -4: X=0.20360000 Y=0.75000000 Z=0.78740000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.02180000 Y=0.25000000 Z=0.61500000 MULT= 4 ISPLIT= 8 -5: X=0.97820000 Y=0.75000000 Z=0.38500000 -5: X=0.52180000 Y=0.25000000 Z=0.88500000 -5: X=0.47820000 Y=0.75000000 Z=0.11500000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000