P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.790336 7.974644 15.798110 90.000000 90.000000 90.000000 ATOM -1: X=0.17800000 Y=0.25000000 Z=0.39800000 MULT= 4 ISPLIT= 8 -1: X=0.82200000 Y=0.75000000 Z=0.60200000 -1: X=0.67800000 Y=0.25000000 Z=0.10200000 -1: X=0.32200000 Y=0.75000000 Z=0.89800000 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=0.16000000 Y=0.25000000 Z=0.07200000 MULT= 4 ISPLIT= 8 -2: X=0.84000000 Y=0.75000000 Z=0.92800000 -2: X=0.66000000 Y=0.25000000 Z=0.42800000 -2: X=0.34000000 Y=0.75000000 Z=0.57200000 Pd NPT= 781 R0=.000010000 RMT= 2.50 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.06700000 Y=0.25000000 Z=0.73200000 MULT= 4 ISPLIT= 8 -3: X=0.93300000 Y=0.75000000 Z=0.26800000 -3: X=0.56700000 Y=0.25000000 Z=0.76800000 -3: X=0.43300000 Y=0.75000000 Z=0.23200000 Pd NPT= 781 R0=.000010000 RMT= 2.50 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000