P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.728191 8.430068 13.677838 90.000000 90.000000 90.000000 ATOM -1: X=0.01000000 Y=0.25000000 Z=0.67500000 MULT= 4 ISPLIT= 8 -1: X=0.99000000 Y=0.75000000 Z=0.32500000 -1: X=0.51000000 Y=0.25000000 Z=0.82500000 -1: X=0.49000000 Y=0.75000000 Z=0.17500000 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=0.33900000 Y=0.25000000 Z=0.42100000 MULT= 4 ISPLIT= 8 -2: X=0.66100000 Y=0.75000000 Z=0.57900000 -2: X=0.83900000 Y=0.25000000 Z=0.07900000 -2: X=0.16100000 Y=0.75000000 Z=0.92100000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.18600000 Y=0.25000000 Z=0.10700000 MULT= 4 ISPLIT= 8 -3: X=0.81400000 Y=0.75000000 Z=0.89300000 -3: X=0.68600000 Y=0.25000000 Z=0.39300000 -3: X=0.31400000 Y=0.75000000 Z=0.60700000 S NPT= 781 R0=.000100000 RMT= 2.20 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000