P LATTICE,NONEQUIV.ATOMS 9 19 P212121 MODE OF CALC=RELA unit=bohr 16.123143 17.126588 29.099893 90.000000 90.000000 90.000000 ATOM -1: X=0.07600000 Y=0.04360000 Z=0.20550000 MULT= 4 ISPLIT= 8 -1: X=0.42400000 Y=0.95640000 Z=0.70550000 -1: X=0.57600000 Y=0.45640000 Z=0.79450000 -1: X=0.92400000 Y=0.54360000 Z=0.29450000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.43810000 Y=0.41100000 Z=0.21310000 MULT= 4 ISPLIT= 8 -2: X=0.06190000 Y=0.58900000 Z=0.71310000 -2: X=0.93810000 Y=0.08900000 Z=0.78690000 -2: X=0.56190000 Y=0.91100000 Z=0.28690000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08840000 Y=0.66930000 Z=0.02200000 MULT= 4 ISPLIT= 8 -3: X=0.41160000 Y=0.33070000 Z=0.52200000 -3: X=0.58840000 Y=0.83070000 Z=0.97800000 -3: X=0.91160000 Y=0.16930000 Z=0.47800000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.72370000 Y=0.29320000 Z=0.05270000 MULT= 4 ISPLIT= 8 -4: X=0.77630000 Y=0.70680000 Z=0.55270000 -4: X=0.22370000 Y=0.20680000 Z=0.94730000 -4: X=0.27630000 Y=0.79320000 Z=0.44730000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.07900000 Y=0.49600000 Z=0.47830000 MULT= 4 ISPLIT= 8 -5: X=0.42100000 Y=0.50400000 Z=0.97830000 -5: X=0.57900000 Y=0.00400000 Z=0.52170000 -5: X=0.92100000 Y=0.99600000 Z=0.02170000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.39700000 Y=0.05500000 Z=0.10970000 MULT= 4 ISPLIT= 8 -6: X=0.10300000 Y=0.94500000 Z=0.60970000 -6: X=0.89700000 Y=0.44500000 Z=0.89030000 -6: X=0.60300000 Y=0.55500000 Z=0.39030000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.08300000 Y=0.35100000 Z=0.13340000 MULT= 4 ISPLIT= 8 -7: X=0.41700000 Y=0.64900000 Z=0.63340000 -7: X=0.58300000 Y=0.14900000 Z=0.86660000 -7: X=0.91700000 Y=0.85100000 Z=0.36660000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.22900000 Y=0.71400000 Z=0.22610000 MULT= 4 ISPLIT= 8 -8: X=0.27100000 Y=0.28600000 Z=0.72610000 -8: X=0.72900000 Y=0.78600000 Z=0.77390000 -8: X=0.77100000 Y=0.21400000 Z=0.27390000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25700000 Y=0.15600000 Z=0.34930000 MULT= 4 ISPLIT= 8 -9: X=0.24300000 Y=0.84400000 Z=0.84930000 -9: X=0.75700000 Y=0.34400000 Z=0.65070000 -9: X=0.74300000 Y=0.65600000 Z=0.15070000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000