P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 16.546442 5.312020 18.931276 90.000000 90.000000 90.000000 ATOM -1: X=0.24630000 Y=0.25000000 Z=0.65140000 MULT= 4 ISPLIT= 8 -1: X=0.75370000 Y=0.75000000 Z=0.34860000 -1: X=0.74630000 Y=0.25000000 Z=0.84860000 -1: X=0.25370000 Y=0.75000000 Z=0.15140000 Mg NPT= 781 R0=.000100000 RMT= 2.03 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=0.55870000 Y=0.25000000 Z=0.61690000 MULT= 4 ISPLIT= 8 -2: X=0.44130000 Y=0.75000000 Z=0.38310000 -2: X=0.05870000 Y=0.25000000 Z=0.88310000 -2: X=0.94130000 Y=0.75000000 Z=0.11690000 Al NPT= 781 R0=.000100000 RMT= 1.74 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.08690000 Y=0.25000000 Z=0.39650000 MULT= 4 ISPLIT= 8 -3: X=0.91310000 Y=0.75000000 Z=0.60350000 -3: X=0.58690000 Y=0.25000000 Z=0.10350000 -3: X=0.41310000 Y=0.75000000 Z=0.89650000 Al NPT= 781 R0=.000100000 RMT= 1.74 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.29950000 Y=0.25000000 Z=0.33130000 MULT= 4 ISPLIT= 8 -4: X=0.70050000 Y=0.75000000 Z=0.66870000 -4: X=0.79950000 Y=0.25000000 Z=0.16870000 -4: X=0.20050000 Y=0.75000000 Z=0.83130000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -5: X=0.38000000 Y=0.25000000 Z=0.02970000 MULT= 4 ISPLIT= 8 -5: X=0.62000000 Y=0.75000000 Z=0.97030000 -5: X=0.88000000 Y=0.25000000 Z=0.47030000 -5: X=0.12000000 Y=0.75000000 Z=0.52970000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -6: X=0.46230000 Y=0.25000000 Z=0.78350000 MULT= 4 ISPLIT= 8 -6: X=0.53770000 Y=0.75000000 Z=0.21650000 -6: X=0.96230000 Y=0.25000000 Z=0.71650000 -6: X=0.03770000 Y=0.75000000 Z=0.28350000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -7: X=0.08850000 Y=0.25000000 Z=0.07030000 MULT= 4 ISPLIT= 8 -7: X=0.91150000 Y=0.75000000 Z=0.92970000 -7: X=0.58850000 Y=0.25000000 Z=0.42970000 -7: X=0.41150000 Y=0.75000000 Z=0.57030000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000