P LATTICE,NONEQUIV.ATOMS 8 19 P212121 MODE OF CALC=RELA unit=bohr 10.300897 15.274656 21.229183 90.000000 90.000000 90.000000 ATOM -1: X=0.06900000 Y=0.64500000 Z=0.06700000 MULT= 4 ISPLIT= 8 -1: X=0.43100000 Y=0.35500000 Z=0.56700000 -1: X=0.56900000 Y=0.85500000 Z=0.93300000 -1: X=0.93100000 Y=0.14500000 Z=0.43300000 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49600000 Y=0.39400000 Z=0.24000000 MULT= 4 ISPLIT= 8 -2: X=0.00400000 Y=0.60600000 Z=0.74000000 -2: X=0.99600000 Y=0.10600000 Z=0.76000000 -2: X=0.50400000 Y=0.89400000 Z=0.26000000 Na NPT= 781 R0=.000100000 RMT= 2.02 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00690000 Y=0.07910000 Z=0.11490000 MULT= 4 ISPLIT= 8 -3: X=0.49310000 Y=0.92090000 Z=0.61490000 -3: X=0.50690000 Y=0.42090000 Z=0.88510000 -3: X=0.99310000 Y=0.57910000 Z=0.38510000 Sb NPT= 781 R0=.000010000 RMT= 1.98 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 -4: X=0.67400000 Y=0.14600000 Z=0.19700000 MULT= 4 ISPLIT= 8 -4: X=0.82600000 Y=0.85400000 Z=0.69700000 -4: X=0.17400000 Y=0.35400000 Z=0.80300000 -4: X=0.32600000 Y=0.64600000 Z=0.30300000 F NPT= 781 R0=.000100000 RMT= 1.79 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=0.17600000 Y=0.36400000 Z=0.37000000 MULT= 4 ISPLIT= 8 -5: X=0.32400000 Y=0.63600000 Z=0.87000000 -5: X=0.67600000 Y=0.13600000 Z=0.63000000 -5: X=0.82400000 Y=0.86400000 Z=0.13000000 F NPT= 781 R0=.000100000 RMT= 1.79 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=0.37300000 Y=0.44600000 Z=0.05300000 MULT= 4 ISPLIT= 8 -6: X=0.12700000 Y=0.55400000 Z=0.55300000 -6: X=0.87300000 Y=0.05400000 Z=0.94700000 -6: X=0.62700000 Y=0.94600000 Z=0.44700000 F NPT= 781 R0=.000100000 RMT= 1.79 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=0.10300000 Y=0.00900000 Z=0.28400000 MULT= 4 ISPLIT= 8 -7: X=0.39700000 Y=0.99100000 Z=0.78400000 -7: X=0.60300000 Y=0.49100000 Z=0.71600000 -7: X=0.89700000 Y=0.50900000 Z=0.21600000 F NPT= 781 R0=.000100000 RMT= 1.79 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=0.22700000 Y=0.09700000 Z=0.57000000 MULT= 4 ISPLIT= 8 -8: X=0.27300000 Y=0.90300000 Z=0.07000000 -8: X=0.72700000 Y=0.40300000 Z=0.43000000 -8: X=0.77300000 Y=0.59700000 Z=0.93000000 F NPT= 781 R0=.000100000 RMT= 1.79 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000