P LATTICE,NONEQUIV.ATOMS 10 29 Pca21 MODE OF CALC=RELA unit=bohr 20.399594 14.405382 16.986748 90.000000 90.000000 90.000000 ATOM -1: X=0.19636000 Y=0.51541000 Z=0.10000000 MULT= 4 ISPLIT= 8 -1: X=0.80364000 Y=0.48459000 Z=0.60000000 -1: X=0.30364000 Y=0.51541000 Z=0.60000000 -1: X=0.69636000 Y=0.48459000 Z=0.10000000 S NPT= 781 R0=.000100000 RMT= 1.29 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 -2: X=0.42586000 Y=0.48657000 Z=0.44000000 MULT= 4 ISPLIT= 8 -2: X=0.57414000 Y=0.51343000 Z=0.94000000 -2: X=0.07414000 Y=0.48657000 Z=0.94000000 -2: X=0.92586000 Y=0.51343000 Z=0.44000000 Cl NPT= 781 R0=.000100000 RMT= 1.89 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 -3: X=0.28878000 Y=0.37221000 Z=0.05310000 MULT= 4 ISPLIT= 8 -3: X=0.71122000 Y=0.62779000 Z=0.55310000 -3: X=0.21122000 Y=0.37221000 Z=0.55310000 -3: X=0.78878000 Y=0.62779000 Z=0.05310000 F NPT= 781 R0=.000100000 RMT= 1.52 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25770000 Y=0.67710000 Z=0.08370000 MULT= 4 ISPLIT= 8 -4: X=0.74230000 Y=0.32290000 Z=0.58370000 -4: X=0.24230000 Y=0.67710000 Z=0.58370000 -4: X=0.75770000 Y=0.32290000 Z=0.08370000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14410000 Y=0.46020000 Z=0.23610000 MULT= 4 ISPLIT= 8 -5: X=0.85590000 Y=0.53980000 Z=0.73610000 -5: X=0.35590000 Y=0.46020000 Z=0.73610000 -5: X=0.64410000 Y=0.53980000 Z=0.23610000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.55277000 Y=0.00531000 Z=0.19169000 MULT= 4 ISPLIT= 8 -6: X=0.44723000 Y=0.99469000 Z=0.69169000 -6: X=0.94723000 Y=0.00531000 Z=0.69169000 -6: X=0.05277000 Y=0.99469000 Z=0.19169000 S NPT= 781 R0=.000100000 RMT= 1.29 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=0.17932000 Y=0.00504000 Z=0.34836000 MULT= 4 ISPLIT= 8 -7: X=0.82068000 Y=0.99496000 Z=0.84836000 -7: X=0.32068000 Y=0.00504000 Z=0.84836000 -7: X=0.67932000 Y=0.99496000 Z=0.34836000 Cl NPT= 781 R0=.000100000 RMT= 1.89 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 -8: X=0.53607000 Y=0.13470000 Z=0.75360000 MULT= 4 ISPLIT= 8 -8: X=0.46393000 Y=0.86530000 Z=0.25360000 -8: X=0.96393000 Y=0.13470000 Z=0.25360000 -8: X=0.03607000 Y=0.86530000 Z=0.75360000 F NPT= 781 R0=.000100000 RMT= 1.52 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.48990000 Y=0.16650000 Z=0.19770000 MULT= 4 ISPLIT= 8 -9: X=0.51010000 Y=0.83350000 Z=0.69770000 -9: X=0.01010000 Y=0.16650000 Z=0.69770000 -9: X=0.98990000 Y=0.83350000 Z=0.19770000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.10285000 Y=0.06200000 Z=0.05850000 MULT= 4 ISPLIT= 8 -10: X=0.89715000 Y=0.93800000 Z=0.55850000 -10: X=0.39715000 Y=0.06200000 Z=0.55850000 -10: X=0.60285000 Y=0.93800000 Z=0.05850000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000