P LATTICE,NONEQUIV.ATOMS 10 19 P212121 MODE OF CALC=RELA unit=bohr 12.799115 12.872814 24.796986 90.000000 90.000000 90.000000 ATOM -1: X=0.22930000 Y=0.57680000 Z=0.23624000 MULT= 4 ISPLIT= 8 -1: X=0.27070000 Y=0.42320000 Z=0.73624000 -1: X=0.72930000 Y=0.92320000 Z=0.76376000 -1: X=0.77070000 Y=0.07680000 Z=0.26376000 S NPT= 781 R0=.000100000 RMT= 1.32 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=0.27500000 Y=0.45390000 Z=0.33070000 MULT= 4 ISPLIT= 8 -2: X=0.22500000 Y=0.54610000 Z=0.83070000 -2: X=0.77500000 Y=0.04610000 Z=0.66930000 -2: X=0.72500000 Y=0.95390000 Z=0.16930000 F NPT= 781 R0=.000100000 RMT= 1.45 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 -3: X=0.21160000 Y=0.41620000 Z=0.15470000 MULT= 4 ISPLIT= 8 -3: X=0.28840000 Y=0.58380000 Z=0.65470000 -3: X=0.71160000 Y=0.08380000 Z=0.84530000 -3: X=0.78840000 Y=0.91620000 Z=0.34530000 F NPT= 781 R0=.000100000 RMT= 1.45 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=0.00710000 Y=0.04430000 Z=0.24000000 MULT= 4 ISPLIT= 8 -4: X=0.49290000 Y=0.95570000 Z=0.74000000 -4: X=0.50710000 Y=0.45570000 Z=0.76000000 -4: X=0.99290000 Y=0.54430000 Z=0.26000000 F NPT= 781 R0=.000100000 RMT= 1.45 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 -5: X=0.52740000 Y=0.07820000 Z=0.28720000 MULT= 4 ISPLIT= 8 -5: X=0.97260000 Y=0.92180000 Z=0.78720000 -5: X=0.02740000 Y=0.42180000 Z=0.71280000 -5: X=0.47260000 Y=0.57820000 Z=0.21280000 F NPT= 781 R0=.000100000 RMT= 1.45 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 -6: X=0.28040000 Y=0.04240000 Z=0.47374000 MULT= 4 ISPLIT= 8 -6: X=0.21960000 Y=0.95760000 Z=0.97374000 -6: X=0.78040000 Y=0.45760000 Z=0.52626000 -6: X=0.71960000 Y=0.54240000 Z=0.02626000 S NPT= 781 R0=.000100000 RMT= 1.32 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=0.33540000 Y=0.01350000 Z=0.07160000 MULT= 4 ISPLIT= 8 -7: X=0.16460000 Y=0.98650000 Z=0.57160000 -7: X=0.83540000 Y=0.48650000 Z=0.92840000 -7: X=0.66460000 Y=0.51350000 Z=0.42840000 F NPT= 781 R0=.000100000 RMT= 1.45 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 -8: X=0.02370000 Y=0.03620000 Z=0.00070000 MULT= 4 ISPLIT= 8 -8: X=0.47630000 Y=0.96380000 Z=0.50070000 -8: X=0.52370000 Y=0.46380000 Z=0.99930000 -8: X=0.97630000 Y=0.53620000 Z=0.49930000 F NPT= 781 R0=.000100000 RMT= 1.45 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=0.34830000 Y=0.24710000 Z=0.53450000 MULT= 4 ISPLIT= 8 -9: X=0.15170000 Y=0.75290000 Z=0.03450000 -9: X=0.84830000 Y=0.25290000 Z=0.46550000 -9: X=0.65170000 Y=0.74710000 Z=0.96550000 F NPT= 781 R0=.000100000 RMT= 1.45 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 -10: X=0.76990000 Y=0.32490000 Z=0.07200000 MULT= 4 ISPLIT= 8 -10: X=0.73010000 Y=0.67510000 Z=0.57200000 -10: X=0.26990000 Y=0.17510000 Z=0.92800000 -10: X=0.23010000 Y=0.82490000 Z=0.42800000 F NPT= 781 R0=.000100000 RMT= 1.45 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000