P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.493649 6.241576 12.253362 90.000000 90.000000 90.000000 ATOM -1: X=0.25400000 Y=0.25000000 Z=0.38800000 MULT= 4 ISPLIT= 8 -1: X=0.74600000 Y=0.75000000 Z=0.61200000 -1: X=0.75400000 Y=0.25000000 Z=0.11200000 -1: X=0.24600000 Y=0.75000000 Z=0.88800000 Hf NPT= 781 R0=.000005000 RMT= 2.15 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14100000 Y=0.25000000 Z=0.07400000 MULT= 4 ISPLIT= 8 -2: X=0.85900000 Y=0.75000000 Z=0.92600000 -2: X=0.64100000 Y=0.25000000 Z=0.42600000 -2: X=0.35900000 Y=0.75000000 Z=0.57400000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.02400000 Y=0.25000000 Z=0.66100000 MULT= 4 ISPLIT= 8 -3: X=0.97600000 Y=0.75000000 Z=0.33900000 -3: X=0.52400000 Y=0.25000000 Z=0.83900000 -3: X=0.47600000 Y=0.75000000 Z=0.16100000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000