P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.050827 9.099976 16.445153 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.38900000 MULT= 4 ISPLIT=15 -1: X=0.75000000 Y=0.75000000 Z=0.61100000 -1: X=0.75000000 Y=0.25000000 Z=0.11100000 -1: X=0.25000000 Y=0.75000000 Z=0.88900000 Au NPT= 781 R0=.000005000 RMT= 2.00000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15500000 Y=0.25000000 Z=0.06700000 MULT= 4 ISPLIT=15 -2: X=0.84500000 Y=0.75000000 Z=0.93300000 -2: X=0.65500000 Y=0.25000000 Z=0.43300000 -2: X=0.34500000 Y=0.75000000 Z=0.56700000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.01300000 Y=0.25000000 Z=0.68300000 MULT= 4 ISPLIT=15 -3: X=0.98700000 Y=0.75000000 Z=0.31700000 -3: X=0.51300000 Y=0.25000000 Z=0.81700000 -3: X=0.48700000 Y=0.75000000 Z=0.18300000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000