P LATTICE,NONEQUIV.ATOMS 9 56 Pccn MODE OF CALC=RELA unit=bohr 21.389810 28.931707 25.609569 90.000000 90.000000 90.000000 ATOM -1: X=0.39950000 Y=0.60310000 Z=0.02580000 MULT= 8 ISPLIT= 8 -1: X=0.60050000 Y=0.39690000 Z=0.97420000 -1: X=0.89950000 Y=0.10310000 Z=0.97420000 -1: X=0.10050000 Y=0.89690000 Z=0.02580000 -1: X=0.10050000 Y=0.60310000 Z=0.52580000 -1: X=0.89950000 Y=0.39690000 Z=0.47420000 -1: X=0.60050000 Y=0.10310000 Z=0.47420000 -1: X=0.39950000 Y=0.89690000 Z=0.52580000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36410000 Y=0.05190000 Z=0.41990000 MULT= 8 ISPLIT= 8 -2: X=0.63590000 Y=0.94810000 Z=0.58010000 -2: X=0.86410000 Y=0.55190000 Z=0.58010000 -2: X=0.13590000 Y=0.44810000 Z=0.41990000 -2: X=0.13590000 Y=0.05190000 Z=0.91990000 -2: X=0.86410000 Y=0.94810000 Z=0.08010000 -2: X=0.63590000 Y=0.55190000 Z=0.08010000 -2: X=0.36410000 Y=0.44810000 Z=0.91990000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06940000 Y=0.05130000 Z=0.12520000 MULT= 8 ISPLIT= 8 -3: X=0.93060000 Y=0.94870000 Z=0.87480000 -3: X=0.56940000 Y=0.55130000 Z=0.87480000 -3: X=0.43060000 Y=0.44870000 Z=0.12520000 -3: X=0.43060000 Y=0.05130000 Z=0.62520000 -3: X=0.56940000 Y=0.94870000 Z=0.37480000 -3: X=0.93060000 Y=0.55130000 Z=0.37480000 -3: X=0.06940000 Y=0.44870000 Z=0.62520000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16040000 Y=0.61340000 Z=0.32100000 MULT= 8 ISPLIT= 8 -4: X=0.83960000 Y=0.38660000 Z=0.67900000 -4: X=0.66040000 Y=0.11340000 Z=0.67900000 -4: X=0.33960000 Y=0.88660000 Z=0.32100000 -4: X=0.33960000 Y=0.61340000 Z=0.82100000 -4: X=0.66040000 Y=0.38660000 Z=0.17900000 -4: X=0.83960000 Y=0.11340000 Z=0.17900000 -4: X=0.16040000 Y=0.88660000 Z=0.82100000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.52290000 Y=0.10940000 Z=0.27180000 MULT= 8 ISPLIT= 8 -5: X=0.47710000 Y=0.89060000 Z=0.72820000 -5: X=0.02290000 Y=0.60940000 Z=0.72820000 -5: X=0.97710000 Y=0.39060000 Z=0.27180000 -5: X=0.97710000 Y=0.10940000 Z=0.77180000 -5: X=0.02290000 Y=0.89060000 Z=0.22820000 -5: X=0.47710000 Y=0.60940000 Z=0.22820000 -5: X=0.52290000 Y=0.39060000 Z=0.77180000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.09360000 Y=0.21470000 Z=0.02390000 MULT= 8 ISPLIT= 8 -6: X=0.90640000 Y=0.78530000 Z=0.97610000 -6: X=0.59360000 Y=0.71470000 Z=0.97610000 -6: X=0.40640000 Y=0.28530000 Z=0.02390000 -6: X=0.40640000 Y=0.21470000 Z=0.52390000 -6: X=0.59360000 Y=0.78530000 Z=0.47610000 -6: X=0.90640000 Y=0.71470000 Z=0.47610000 -6: X=0.09360000 Y=0.28530000 Z=0.52390000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.30350000 Y=0.00440000 Z=0.06590000 MULT= 8 ISPLIT= 8 -7: X=0.69650000 Y=0.99560000 Z=0.93410000 -7: X=0.80350000 Y=0.50440000 Z=0.93410000 -7: X=0.19650000 Y=0.49560000 Z=0.06590000 -7: X=0.19650000 Y=0.00440000 Z=0.56590000 -7: X=0.80350000 Y=0.99560000 Z=0.43410000 -7: X=0.69650000 Y=0.50440000 Z=0.43410000 -7: X=0.30350000 Y=0.49560000 Z=0.56590000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16470000 Y=0.12630000 Z=0.30650000 MULT= 8 ISPLIT= 8 -8: X=0.83530000 Y=0.87370000 Z=0.69350000 -8: X=0.66470000 Y=0.62630000 Z=0.69350000 -8: X=0.33530000 Y=0.37370000 Z=0.30650000 -8: X=0.33530000 Y=0.12630000 Z=0.80650000 -8: X=0.66470000 Y=0.87370000 Z=0.19350000 -8: X=0.83530000 Y=0.62630000 Z=0.19350000 -8: X=0.16470000 Y=0.37370000 Z=0.80650000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25000000 Y=0.75000000 Z=0.07730000 MULT= 4 ISPLIT= 8 -9: X=0.75000000 Y=0.25000000 Z=0.92270000 -9: X=0.25000000 Y=0.75000000 Z=0.57730000 -9: X=0.75000000 Y=0.25000000 Z=0.42270000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000