P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.614214 7.969164 15.548289 90.000000 90.000000 90.000000 ATOM -1: X=0.17780000 Y=0.25000000 Z=0.39890000 MULT= 4 ISPLIT= 8 -1: X=0.82220000 Y=0.75000000 Z=0.60110000 -1: X=0.67780000 Y=0.25000000 Z=0.10110000 -1: X=0.32220000 Y=0.75000000 Z=0.89890000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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=0.07230000 MULT= 4 ISPLIT= 8 -2: X=0.84000000 Y=0.75000000 Z=0.92770000 -2: X=0.66000000 Y=0.25000000 Z=0.42770000 -2: X=0.34000000 Y=0.75000000 Z=0.57230000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.06710000 Y=0.25000000 Z=0.73180000 MULT= 4 ISPLIT= 8 -3: X=0.93290000 Y=0.75000000 Z=0.26820000 -3: X=0.56710000 Y=0.25000000 Z=0.76820000 -3: X=0.43290000 Y=0.75000000 Z=0.23180000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000