P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.284079 7.875056 15.142187 90.000000 90.000000 90.000000 ATOM -1: X=0.17300000 Y=0.25000000 Z=0.39750000 MULT= 4 ISPLIT= 8 -1: X=0.82700000 Y=0.75000000 Z=0.60250000 -1: X=0.67300000 Y=0.25000000 Z=0.10250000 -1: X=0.32700000 Y=0.75000000 Z=0.89750000 Mg NPT= 781 R0=.000100000 RMT= 2.27 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.16300000 Y=0.25000000 Z=0.07150000 MULT= 4 ISPLIT= 8 -2: X=0.83700000 Y=0.75000000 Z=0.92850000 -2: X=0.66300000 Y=0.25000000 Z=0.42850000 -2: X=0.33700000 Y=0.75000000 Z=0.57150000 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=0.06020000 Y=0.25000000 Z=0.73410000 MULT= 4 ISPLIT= 8 -3: X=0.93980000 Y=0.75000000 Z=0.26590000 -3: X=0.56020000 Y=0.25000000 Z=0.76590000 -3: X=0.43980000 Y=0.75000000 Z=0.23410000 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