P LATTICE,NONEQUIV.ATOMS 16 4 P21 MODE OF CALC=RELA unit=bohr 14.138931 13.328238 21.469179 90.000000 90.000000 91.430000 ATOM -1: X=0.55120000 Y=0.64660000 Z=0.34150000 MULT= 2 ISPLIT= 8 -1: X=0.44880000 Y=0.35340000 Z=0.84150000 Te NPT= 781 R0=.000010000 RMT= 2.26 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.57600000 Y=0.00730000 Z=0.53760000 MULT= 2 ISPLIT= 8 -2: X=0.42400000 Y=0.99270000 Z=0.03760000 Te NPT= 781 R0=.000010000 RMT= 2.26 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12370000 Y=0.60290000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.87630000 Y=0.39710000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.26 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25120000 Y=0.24130000 Z=0.36850000 MULT= 2 ISPLIT= 8 -4: X=0.74880000 Y=0.75870000 Z=0.86850000 Te NPT= 781 R0=.000010000 RMT= 2.26 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.31480000 Y=0.07550000 Z=0.86870000 MULT= 2 ISPLIT= 8 -5: X=0.68520000 Y=0.92450000 Z=0.36870000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.55420000 Y=0.27670000 Z=0.00970000 MULT= 2 ISPLIT= 8 -6: X=0.44580000 Y=0.72330000 Z=0.50970000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11670000 Y=0.23460000 Z=0.53780000 MULT= 2 ISPLIT= 8 -7: X=0.88330000 Y=0.76540000 Z=0.03780000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.01290000 Y=0.40340000 Z=0.32650000 MULT= 2 ISPLIT= 8 -8: X=0.98710000 Y=0.59660000 Z=0.82650000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.64240000 Y=0.04950000 Z=0.27760000 MULT= 2 ISPLIT= 8 -9: X=0.35760000 Y=0.95050000 Z=0.77760000 F NPT= 781 R0=.000100000 RMT= 1.35 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=0.13650000 Y=0.08070000 Z=0.86310000 MULT= 2 ISPLIT= 8 -10: X=0.86350000 Y=0.91930000 Z=0.36310000 F NPT= 781 R0=.000100000 RMT= 1.35 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 -11: X=0.50560000 Y=0.39520000 Z=0.09830000 MULT= 2 ISPLIT= 8 -11: X=0.49440000 Y=0.60480000 Z=0.59830000 F NPT= 781 R0=.000100000 RMT= 1.35 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 -12: X=0.73460000 Y=0.26770000 Z=0.01310000 MULT= 2 ISPLIT= 8 -12: X=0.26540000 Y=0.73230000 Z=0.51310000 F NPT= 781 R0=.000100000 RMT= 1.35 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 -13: X=0.22070000 Y=0.31580000 Z=0.62440000 MULT= 2 ISPLIT= 8 -13: X=0.77930000 Y=0.68420000 Z=0.12440000 F NPT= 781 R0=.000100000 RMT= 1.35 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 -14: X=0.07940000 Y=0.05920000 Z=0.57600000 MULT= 2 ISPLIT= 8 -14: X=0.92060000 Y=0.94080000 Z=0.07600000 F NPT= 781 R0=.000100000 RMT= 1.35 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 -15: X=0.91350000 Y=0.32480000 Z=0.23890000 MULT= 2 ISPLIT= 8 -15: X=0.08650000 Y=0.67520000 Z=0.73890000 F NPT= 781 R0=.000100000 RMT= 1.35 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 -16: X=0.05400000 Y=0.58360000 Z=0.29200000 MULT= 2 ISPLIT= 8 -16: X=0.94600000 Y=0.41640000 Z=0.79200000 F NPT= 781 R0=.000100000 RMT= 1.35 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000