P LATTICE,NONEQUIV.ATOMS 12 19 P212121 MODE OF CALC=RELA unit=bohr 9.243595 16.503923 23.245521 90.000000 90.000000 90.000000 ATOM -1: X=0.08580000 Y=0.35480000 Z=0.10340000 MULT= 4 ISPLIT= 8 -1: X=0.41420000 Y=0.64520000 Z=0.60340000 -1: X=0.58580000 Y=0.14520000 Z=0.89660000 -1: X=0.91420000 Y=0.85480000 Z=0.39660000 Li NPT= 781 R0=.000100000 RMT= 1.51 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15930000 Y=0.29370000 Z=0.57180000 MULT= 4 ISPLIT= 8 -2: X=0.34070000 Y=0.70630000 Z=0.07180000 -2: X=0.65930000 Y=0.20630000 Z=0.42820000 -2: X=0.84070000 Y=0.79370000 Z=0.92820000 Li NPT= 781 R0=.000100000 RMT= 1.51 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08140000 Y=0.31820000 Z=0.34000000 MULT= 4 ISPLIT= 8 -3: X=0.41860000 Y=0.68180000 Z=0.84000000 -3: X=0.58140000 Y=0.18180000 Z=0.66000000 -3: X=0.91860000 Y=0.81820000 Z=0.16000000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.09200000 Y=0.03160000 Z=0.03845000 MULT= 4 ISPLIT= 8 -4: X=0.40800000 Y=0.96840000 Z=0.53845000 -4: X=0.59200000 Y=0.46840000 Z=0.96155000 -4: X=0.90800000 Y=0.53160000 Z=0.46155000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02140000 Y=0.57920000 Z=0.26970000 MULT= 4 ISPLIT= 8 -5: X=0.47860000 Y=0.42080000 Z=0.76970000 -5: X=0.52140000 Y=0.92080000 Z=0.73030000 -5: X=0.97860000 Y=0.07920000 Z=0.23030000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.46470000 Y=0.12660000 Z=0.55954000 MULT= 4 ISPLIT= 8 -6: X=0.03530000 Y=0.87340000 Z=0.05954000 -6: X=0.96470000 Y=0.37340000 Z=0.44046000 -6: X=0.53530000 Y=0.62660000 Z=0.94046000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.04180000 Y=0.13392000 Z=0.12888000 MULT= 4 ISPLIT= 8 -7: X=0.45820000 Y=0.86608000 Z=0.62888000 -7: X=0.54180000 Y=0.36608000 Z=0.87112000 -7: X=0.95820000 Y=0.63392000 Z=0.37112000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.05960000 Y=0.42657000 Z=0.25173000 MULT= 4 ISPLIT= 8 -8: X=0.44040000 Y=0.57343000 Z=0.75173000 -8: X=0.55960000 Y=0.07343000 Z=0.74827000 -8: X=0.94040000 Y=0.92657000 Z=0.24827000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.05260000 Y=0.67419000 Z=0.18244000 MULT= 4 ISPLIT= 8 -9: X=0.44740000 Y=0.32581000 Z=0.68244000 -9: X=0.55260000 Y=0.82581000 Z=0.81756000 -9: X=0.94740000 Y=0.17419000 Z=0.31756000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.42900000 Y=0.42025000 Z=0.05230000 MULT= 4 ISPLIT= 8 -10: X=0.07100000 Y=0.57975000 Z=0.55230000 -10: X=0.92900000 Y=0.07975000 Z=0.94770000 -10: X=0.57100000 Y=0.92025000 Z=0.44770000 F NPT= 781 R0=.000100000 RMT= 1.46 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=0.36480000 Y=0.05046000 Z=0.00326000 MULT= 4 ISPLIT= 8 -11: X=0.13520000 Y=0.94954000 Z=0.50326000 -11: X=0.86480000 Y=0.44954000 Z=0.99674000 -11: X=0.63520000 Y=0.55046000 Z=0.49674000 F NPT= 781 R0=.000100000 RMT= 1.46 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=0.36730000 Y=0.28792000 Z=0.35519000 MULT= 4 ISPLIT= 8 -12: X=0.13270000 Y=0.71208000 Z=0.85519000 -12: X=0.86730000 Y=0.21208000 Z=0.64481000 -12: X=0.63270000 Y=0.78792000 Z=0.14481000 F NPT= 781 R0=.000100000 RMT= 1.46 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000