P LATTICE,NONEQUIV.ATOMS 12 55 Pbam MODE OF CALC=RELA unit=bohr 22.015309 39.986605 7.445521 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 In NPT= 781 R0=.000010000 RMT= 2.42 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33400000 Y=0.00800000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.66600000 Y=0.99200000 Z=0.50000000 -2: X=0.16600000 Y=0.50800000 Z=0.50000000 -2: X=0.83400000 Y=0.49200000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.42 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34800000 Y=0.33000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.65200000 Y=0.67000000 Z=0.50000000 -3: X=0.15200000 Y=0.83000000 Z=0.50000000 -3: X=0.84800000 Y=0.17000000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.42 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16200000 Y=0.15600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.83800000 Y=0.84400000 Z=0.00000000 -4: X=0.33800000 Y=0.65600000 Z=0.00000000 -4: X=0.66200000 Y=0.34400000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.01800000 Y=0.33400000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.98200000 Y=0.66600000 Z=0.00000000 -5: X=0.48200000 Y=0.83400000 Z=0.00000000 -5: X=0.51800000 Y=0.16600000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.34600000 Y=0.13000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.65400000 Y=0.87000000 Z=0.50000000 -6: X=0.15400000 Y=0.63000000 Z=0.50000000 -6: X=0.84600000 Y=0.37000000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07800000 Y=0.24200000 Z=0.50000000 MULT= 4 ISPLIT= 8 -7: X=0.92200000 Y=0.75800000 Z=0.50000000 -7: X=0.42200000 Y=0.74200000 Z=0.50000000 -7: X=0.57800000 Y=0.25800000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00400000 Y=0.09400000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.99600000 Y=0.90600000 Z=0.50000000 -8: X=0.49600000 Y=0.59400000 Z=0.50000000 -8: X=0.50400000 Y=0.40600000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.19800000 Y=0.02000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.80200000 Y=0.98000000 Z=0.00000000 -9: X=0.30200000 Y=0.52000000 Z=0.00000000 -9: X=0.69800000 Y=0.48000000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.32700000 Y=0.26200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.67300000 Y=0.73800000 Z=0.00000000 -10: X=0.17300000 Y=0.76200000 Z=0.00000000 -10: X=0.82700000 Y=0.23800000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.16300000 Y=0.39000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -11: X=0.83700000 Y=0.61000000 Z=0.50000000 -11: X=0.33700000 Y=0.89000000 Z=0.50000000 -11: X=0.66300000 Y=0.11000000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.50000000 Y=0.00000000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000