P LATTICE,NONEQUIV.ATOMS 11 19 P212121 MODE OF CALC=RELA unit=bohr 10.584356 17.143595 26.796317 90.000000 90.000000 90.000000 ATOM -1: X=0.47300000 Y=0.05776000 Z=0.02244000 MULT= 4 ISPLIT= 8 -1: X=0.02700000 Y=0.94224000 Z=0.52244000 -1: X=0.97300000 Y=0.44224000 Z=0.97756000 -1: X=0.52700000 Y=0.55776000 Z=0.47756000 Sb NPT= 781 R0=.000010000 RMT= 1.91 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02000000 Y=0.31360000 Z=0.38890000 MULT= 4 ISPLIT= 8 -2: X=0.48000000 Y=0.68640000 Z=0.88890000 -2: X=0.52000000 Y=0.18640000 Z=0.61110000 -2: X=0.98000000 Y=0.81360000 Z=0.11110000 K NPT= 781 R0=.000050000 RMT= 2.47 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 -3: X=0.49570000 Y=0.49070000 Z=0.19120000 MULT= 4 ISPLIT= 8 -3: X=0.00430000 Y=0.50930000 Z=0.69120000 -3: X=0.99570000 Y=0.00930000 Z=0.80880000 -3: X=0.50430000 Y=0.99070000 Z=0.30880000 K NPT= 781 R0=.000050000 RMT= 2.47 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 -4: X=0.02230000 Y=0.20640000 Z=0.16150000 MULT= 4 ISPLIT= 8 -4: X=0.47770000 Y=0.79360000 Z=0.66150000 -4: X=0.52230000 Y=0.29360000 Z=0.83850000 -4: X=0.97770000 Y=0.70640000 Z=0.33850000 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 -5: X=0.24600000 Y=0.07730000 Z=0.46120000 MULT= 4 ISPLIT= 8 -5: X=0.25400000 Y=0.92270000 Z=0.96120000 -5: X=0.74600000 Y=0.42270000 Z=0.53880000 -5: X=0.75400000 Y=0.57730000 Z=0.03880000 F NPT= 781 R0=.000100000 RMT= 1.73 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=0.21500000 Y=0.57360000 Z=0.03540000 MULT= 4 ISPLIT= 8 -6: X=0.28500000 Y=0.42640000 Z=0.53540000 -6: X=0.71500000 Y=0.92640000 Z=0.96460000 -6: X=0.78500000 Y=0.07360000 Z=0.46460000 F NPT= 781 R0=.000100000 RMT= 1.73 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 -7: X=0.03900000 Y=0.09380000 Z=0.62430000 MULT= 4 ISPLIT= 8 -7: X=0.46100000 Y=0.90620000 Z=0.12430000 -7: X=0.53900000 Y=0.40620000 Z=0.37570000 -7: X=0.96100000 Y=0.59380000 Z=0.87570000 F NPT= 781 R0=.000100000 RMT= 1.73 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=0.06900000 Y=0.12030000 Z=0.07570000 MULT= 4 ISPLIT= 8 -8: X=0.43100000 Y=0.87970000 Z=0.57570000 -8: X=0.56900000 Y=0.37970000 Z=0.92430000 -8: X=0.93100000 Y=0.62030000 Z=0.42430000 O NPT= 781 R0=.000100000 RMT= 1.39 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=0.24100000 Y=0.22450000 Z=0.21420000 MULT= 4 ISPLIT= 8 -9: X=0.25900000 Y=0.77550000 Z=0.71420000 -9: X=0.74100000 Y=0.27550000 Z=0.78580000 -9: X=0.75900000 Y=0.72450000 Z=0.28580000 O NPT= 781 R0=.000100000 RMT= 1.39 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=0.07000000 Y=0.85200000 Z=0.36840000 MULT= 4 ISPLIT= 8 -10: X=0.43000000 Y=0.14800000 Z=0.86840000 -10: X=0.57000000 Y=0.64800000 Z=0.63160000 -10: X=0.93000000 Y=0.35200000 Z=0.13160000 O NPT= 781 R0=.000100000 RMT= 1.39 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=0.15600000 Y=0.63400000 Z=0.28190000 MULT= 4 ISPLIT= 8 -11: X=0.34400000 Y=0.36600000 Z=0.78190000 -11: X=0.65600000 Y=0.86600000 Z=0.71810000 -11: X=0.84400000 Y=0.13400000 Z=0.21810000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000