P LATTICE,NONEQUIV.ATOMS 5 59 Pmmn MODE OF CALC=RELA unit=bohr 11.221194 16.249755 11.937967 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.19310000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.80690000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.25000000 Y=0.25000000 Z=0.25710000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.74290000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.54420000 Z=0.66560000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.45580000 Z=0.33440000 -3: X=0.75000000 Y=0.04420000 Z=0.33440000 -3: X=0.25000000 Y=0.95580000 Z=0.66560000 Te NPT= 781 R0=.000010000 RMT= 2.45 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.78260000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.21740000 Pd NPT= 781 R0=.000010000 RMT= 2.45 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.50000000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.45 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000