P LATTICE,NONEQUIV.ATOMS 6 200 Pm-3 MODE OF CALC=RELA unit=bohr 16.160938 16.160938 16.160938 90.000000 90.000000 90.000000 ATOM -1: X=0.18000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -1: X=0.82000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.18000000 Z=0.00000000 -1: X=0.50000000 Y=0.82000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.18000000 -1: X=0.00000000 Y=0.50000000 Z=0.82000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26500000 Y=0.50000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -3: X=0.73500000 Y=0.50000000 Z=0.50000000 -3: X=0.50000000 Y=0.26500000 Z=0.50000000 -3: X=0.50000000 Y=0.73500000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.26500000 -3: X=0.50000000 Y=0.50000000 Z=0.73500000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.34000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.66000000 Y=0.50000000 Z=0.00000000 -4: X=0.00000000 Y=0.34000000 Z=0.50000000 -4: X=0.00000000 Y=0.66000000 Z=0.50000000 -4: X=0.50000000 Y=0.00000000 Z=0.34000000 -4: X=0.50000000 Y=0.00000000 Z=0.66000000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.27800000 Y=0.27800000 Z=0.27800000 MULT= 8 ISPLIT= 4 -5: X=0.72200000 Y=0.72200000 Z=0.72200000 -5: X=0.72200000 Y=0.72200000 Z=0.27800000 -5: X=0.27800000 Y=0.27800000 Z=0.72200000 -5: X=0.27800000 Y=0.72200000 Z=0.72200000 -5: X=0.72200000 Y=0.27800000 Z=0.27800000 -5: X=0.72200000 Y=0.27800000 Z=0.72200000 -5: X=0.27800000 Y=0.72200000 Z=0.27800000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.00000000 Y=0.15700000 Z=0.25700000 MULT=12 ISPLIT= 8 -6: X=0.00000000 Y=0.84300000 Z=0.74300000 -6: X=0.00000000 Y=0.84300000 Z=0.25700000 -6: X=0.00000000 Y=0.15700000 Z=0.74300000 -6: X=0.25700000 Y=0.00000000 Z=0.15700000 -6: X=0.74300000 Y=0.00000000 Z=0.84300000 -6: X=0.74300000 Y=0.00000000 Z=0.15700000 -6: X=0.25700000 Y=0.00000000 Z=0.84300000 -6: X=0.15700000 Y=0.25700000 Z=0.00000000 -6: X=0.84300000 Y=0.74300000 Z=0.00000000 -6: X=0.15700000 Y=0.74300000 Z=0.00000000 -6: X=0.84300000 Y=0.25700000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.42 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000