P LATTICE,NONEQUIV.ATOMS 13 19 P212121 MODE OF CALC=RELA unit=bohr 9.400821 17.343906 31.523844 90.000000 90.000000 90.000000 ATOM -1: X=0.15337000 Y=0.63535000 Z=0.44751000 MULT= 4 ISPLIT= 8 -1: X=0.34663000 Y=0.36465000 Z=0.94751000 -1: X=0.65337000 Y=0.86465000 Z=0.55249000 -1: X=0.84663000 Y=0.13535000 Z=0.05249000 W NPT= 781 R0=.000005000 RMT= 1.72 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12471000 Y=0.06866000 Z=0.66504000 MULT= 4 ISPLIT= 8 -2: X=0.37529000 Y=0.93134000 Z=0.16504000 -2: X=0.62471000 Y=0.43134000 Z=0.33496000 -2: X=0.87529000 Y=0.56866000 Z=0.83496000 W NPT= 781 R0=.000005000 RMT= 1.72 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15190000 Y=0.26840000 Z=0.22395000 MULT= 4 ISPLIT= 8 -3: X=0.34810000 Y=0.73160000 Z=0.72395000 -3: X=0.65190000 Y=0.23160000 Z=0.77605000 -3: X=0.84810000 Y=0.76840000 Z=0.27605000 As NPT= 781 R0=.000050000 RMT= 1.64 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22255000 Y=0.04820000 Z=0.40733000 MULT= 4 ISPLIT= 8 -4: X=0.27745000 Y=0.95180000 Z=0.90733000 -4: X=0.72255000 Y=0.45180000 Z=0.59267000 -4: X=0.77745000 Y=0.54820000 Z=0.09267000 K NPT= 781 R0=.000050000 RMT= 2.46 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.62610000 Y=0.28550000 Z=0.02309000 MULT= 4 ISPLIT= 8 -5: X=0.87390000 Y=0.71450000 Z=0.52309000 -5: X=0.12610000 Y=0.21450000 Z=0.97691000 -5: X=0.37390000 Y=0.78550000 Z=0.47691000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.16040000 Y=0.01270000 Z=0.08913000 MULT= 4 ISPLIT= 8 -6: X=0.33960000 Y=0.98730000 Z=0.58913000 -6: X=0.66040000 Y=0.48730000 Z=0.91087000 -6: X=0.83960000 Y=0.51270000 Z=0.41087000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -7: X=0.65480000 Y=0.07240000 Z=0.14163000 MULT= 4 ISPLIT= 8 -7: X=0.84520000 Y=0.92760000 Z=0.64163000 -7: X=0.15480000 Y=0.42760000 Z=0.85837000 -7: X=0.34520000 Y=0.57240000 Z=0.35837000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -8: X=0.41710000 Y=0.38310000 Z=0.23368000 MULT= 4 ISPLIT= 8 -8: X=0.08290000 Y=0.61690000 Z=0.73368000 -8: X=0.91710000 Y=0.11690000 Z=0.76632000 -8: X=0.58290000 Y=0.88310000 Z=0.26632000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -9: X=0.41970000 Y=0.18710000 Z=0.70589000 MULT= 4 ISPLIT= 8 -9: X=0.08030000 Y=0.81290000 Z=0.20589000 -9: X=0.91970000 Y=0.31290000 Z=0.29411000 -9: X=0.58030000 Y=0.68710000 Z=0.79411000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.25070000 Y=0.49730000 Z=0.01342000 MULT= 4 ISPLIT= 8 -10: X=0.24930000 Y=0.50270000 Z=0.51342000 -10: X=0.75070000 Y=0.00270000 Z=0.98658000 -10: X=0.74930000 Y=0.99730000 Z=0.48658000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -11: X=0.02730000 Y=0.29140000 Z=0.13253000 MULT= 4 ISPLIT= 8 -11: X=0.47270000 Y=0.70860000 Z=0.63253000 -11: X=0.52730000 Y=0.20860000 Z=0.86747000 -11: X=0.97270000 Y=0.79140000 Z=0.36747000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -12: X=0.23490000 Y=0.09560000 Z=0.24578000 MULT= 4 ISPLIT= 8 -12: X=0.26510000 Y=0.90440000 Z=0.74578000 -12: X=0.73490000 Y=0.40440000 Z=0.75422000 -12: X=0.76510000 Y=0.59560000 Z=0.25422000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -13: X=0.48470000 Y=0.29430000 Z=0.39034000 MULT= 4 ISPLIT= 8 -13: X=0.01530000 Y=0.70570000 Z=0.89034000 -13: X=0.98470000 Y=0.20570000 Z=0.60966000 -13: X=0.51530000 Y=0.79430000 Z=0.10966000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000