P LATTICE,NONEQUIV.ATOMS 4 55 Pbam MODE OF CALC=RELA unit=bohr 13.051771 22.460151 7.207793 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41600000 Y=0.18420000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.58400000 Y=0.81580000 Z=0.50000000 -2: X=0.08400000 Y=0.68420000 Z=0.50000000 -2: X=0.91600000 Y=0.31580000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11850000 Y=0.20380000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.88150000 Y=0.79620000 Z=0.00000000 -3: X=0.38150000 Y=0.70380000 Z=0.00000000 -3: X=0.61850000 Y=0.29620000 Z=0.00000000 Cl NPT= 781 R0=.000100000 RMT= 2.40 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25430000 Y=0.45300000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.74570000 Y=0.54700000 Z=0.50000000 -4: X=0.24570000 Y=0.95300000 Z=0.50000000 -4: X=0.75430000 Y=0.04700000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.40 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000